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emodin

CHEBI:42223 EXACT SEEDED cytotoxic

What these status tags mean

Curation status describes a workflow state. SEEDED means the record entered through the source-seeding workflow; it does not imply that no later curation occurred. PROPOSED marks an addition awaiting review; REVIEWED records curator sign-off on identity, structure, filing class and producer claims; DEPRECATED retains a superseded or out-of-scope record. These are workflow decisions, not independently verified human review. Agent-assisted contributions may appear in the record history.

Grounding describes the identifier mapping: EXACT uses an ontology identity asserted by the source; MINTED keeps a local identifier when no defensible ontology identity is available; REVIEW_NEEDED flags an exact structure whose ontology identity needs adjudication. The grounding note retains any unresolved alternatives. These tags do not establish the strength of producer or activity evidence.

A trihydroxyanthraquinone that is 9,10-anthraquinone which is substituted by hydroxy groups at positions 1, 3, and 8 and by a methyl group at position 6. It is present in the roots and barks of numerous plants (particularly rhubarb and buckthorn), moulds, and lichens. It is an active ingredient of various Chinese herbs.

Structure

Standard InChIKeyRHMXXJGYXNZAPX-UHFFFAOYSA-N
SMILESCC1=CC(=C2C(=C1)C(=O)C3=CC(=CC(=C3C2=O)O)O)O
Stereochemistryfully defined
Cross-referencespubchem:3220

Filing pathway

Polyketides — computed by NPClassifier npclassifier.gnps2.org@2026-09-07, which is why it is pinned rather than recomputed. The gene cluster's asserted class is pks, from MIBiG.

Producer organisms 1

A claim that this taxon makes the compound. The basis says what the evidence addressed — a knockout and a database assertion are not the same claim.

TaxonBasisClusterEvidence
Aspergillus nidulans FGSC A4
NCBITaxon:227321		 BGC_CHARACTERIZED mibig:BGC0000101 PMID:19448638

Occurrences 25

Somebody found the compound in this organism and cited it. That is not a claim that the organism makes it, and nothing here promotes one to the other.

TaxonSourceReference
Rumex dentatus
NCBITaxon:1006352		 LOTUS DOI:10.1016/0305-1978(93)90049-W
Rhamnus davurica
NCBITaxon:105902		 LOTUS DOI:10.1021/NP010030V
Ventilago leiocarpa
NCBITaxon:108868		 LOTUS DOI:10.1016/0378-8741(96)01397-9
Ventilago leiocarpa
NCBITaxon:108868		 LOTUS DOI:10.1016/S0031-9422(00)84996-1
Ventilago leiocarpa
NCBITaxon:108868		 LOTUS DOI:10.1021/NP000569D
Ventilago leiocarpa
NCBITaxon:108868		 LOTUS DOI:10.1142/S0192415X96000189
Guanomyces polythrix
NCBITaxon:110160		 LOTUS DOI:10.1016/S0031-9422(01)00278-3
Guanomyces polythrix
NCBITaxon:110160		 LOTUS DOI:10.1021/NP990534H
Picramnia antidesma
NCBITaxon:1129486		 LOTUS DOI:10.1016/S0031-9422(98)00354-9
Picramnia antidesma
NCBITaxon:1129486		 LOTUS DOI:10.1016/S0031-9422(98)00383-5
Talaromyces brunneus
NCBITaxon:1131644		 LOTUS DOI:10.1248/CPB.11.402
Dendrobium thyrsiflorum
NCBITaxon:117978		 LOTUS DOI:10.1016/J.PHYTOCHEM.2005.04.001
Rheum ribes
NCBITaxon:1207382		 LOTUS DOI:10.1080/13880200701575049
Derris cuneifolia
NCBITaxon:1225674		 LOTUS DOI:10.3987/COM-92-6288
Derris cuneifolia
NCBITaxon:1225674		 LOTUS DOI:10.3987/COM-95-7069
Senna occidentalis
NCBITaxon:126820		 LOTUS DOI:10.1002/HLCA.200900460
Senna occidentalis
NCBITaxon:126820		 LOTUS DOI:10.1021/JF970690Z
Senna occidentalis
NCBITaxon:126820		 LOTUS DOI:10.1039/J39700001285
Senna occidentalis
NCBITaxon:126820		 LOTUS DOI:10.1248/CPB.33.971
Senna occidentalis
NCBITaxon:126820		 LOTUS DOI:10.1248/CPB.37.511
Annona muricata
NCBITaxon:13337		 LOTUS DOI:10.1007/S13197-014-1289-7
Cichorium intybus
NCBITaxon:13427		 LOTUS DOI:10.1016/S0278-6915(99)00027-7
Rumex alpinus
NCBITaxon:1351827		 LOTUS DOI:10.1007/BF00596663
Rheum compactum
NCBITaxon:137216		 LOTUS DOI:10.1016/0378-8741(84)90016-3
Rheum hotaoense
NCBITaxon:137217		 LOTUS DOI:10.1016/0378-8741(84)90016-3

Biosynthetic gene clusters 1

AccessionHostLocus evidenceGenome
mibig:BGC0000101 Aspergillus nidulans FGSC A4
NCBITaxon:227321 		CLUSTER_DEMONSTRATED genbank:BN001308.1

A locus claim and a taxon claim are different questions. Heterologous expression settles the first and leaves the second where the isolation report left it.

Mechanism & Biosynthesis Overview

PRODUCERS & OCCURRENCE 1 producer (1 causal) 25 cited occurrences BIOSYNTHETIC LOCUS 1 gene cluster 0 curated pathway steps NATURAL PRODUCT emodin CHEBI:42223 Polyketides TARGETS & BIOACTIVITY 6 molecular targets 25 bioactivities · 4 graphs

Causal graph — bioactivity 3 nodes, 2 edges

Emodin inhibits maize and human casein kinase II alpha subunits.

SubjectPredicateObjectNotesEvidence
emodin inhibits maize casein kinase II subunit alpha PubChem BioAssay AID 1796663 maps this exact Standard InChIKey to a 1.85 uM Ki measurement against maize casein kinase II subunit alpha, and P28523 resolves in UniProtKB to the maize CK2 alpha gene product.
DOI:10.1074/jbc.m209367200
  • reference
    DOI:10.1074/jbc.m209367200
    evidence type
    PRIMARY_EXPERIMENT
    notes
    The source article structurally characterized anthraquinone-related CK2 inhibitors; the BindingDB-deposited PubChem assay reports active emodin inhibition of maize CK2 alpha.
emodin inhibits human casein kinase II subunit alpha PubChem BioAssay AID 1796664 maps this exact Standard InChIKey to a 1.85 uM Ki measurement against human casein kinase II subunit alpha, and P68400 resolves in UniProtKB to the human CSNK2A1 gene product.
DOI:10.1042/bj20030674
  • reference
    DOI:10.1042/bj20030674
    evidence type
    PRIMARY_EXPERIMENT
    notes
    The source article biochemically and structurally characterized CK2 inhibitor binding; the BindingDB-deposited PubChem assay reports active emodin inhibition of human CK2 alpha.

Every edge carries its own citation; an uncited edge is refused by the corpus tests.

Causal graph — bioactivity 2 nodes, 1 edge

Emodin binds and inhibits Helicobacter pylori FabZ, beta-hydroxyacyl-ACP dehydratase.

SubjectPredicateObjectNotesEvidence
emodin inhibits Helicobacter pylori FabZ PubChem BioAssay AID 977611 maps this exact Standard InChIKey to 0.45 uM Kd rows for PDB 3ED0 chains A and B; RCSB maps PDB 3ED0 to the Helicobacter pylori fabZ gene product UniProtKB:Q5G940 and reports bound EMO emodin with the same Standard InChIKey.
DOI:10.1186/1471-2180-9-91
DOI:10.2210/pdb3ED0/pdb
  • reference
    DOI:10.1186/1471-2180-9-91
    evidence type
    PRIMARY_EXPERIMENT
    snippet
    competitive inhibitor against the recombinant beta-hydroxyacyl-ACP dehydratase from Helicobacter pylori
    notes
    Chen et al. combined enzymatic inhibition, SPR/ITC binding, and the 3ED0 crystal structure to characterize emodin engagement of H. pylori FabZ.
  • reference
    DOI:10.2210/pdb3ED0/pdb
    evidence type
    DATABASE_ASSERTION
    notes
    RCSB PDB identifies 3ED0 as emodin-bound H. pylori FabZ with EMO ligands and maps entity 1 to UniProtKB:Q5G940.

Every edge carries its own citation; an uncited edge is refused by the corpus tests.

Causal graph — biosynthesis 4 nodes, 3 edges

MITE-asserted PhoG oxidation of emodin anthrone yielding the exact emodin structure as an intermediate in the reported phomoxanthone A pathway. The native Diaporthe SYSU-MS4722 reference is grounded in NCBIProtein, not a UniParc ID relabeled as UniProtKB. It is not assigned to the owner's distinct Aspergillus/BGC0000101 source. Existing CK2/FabZ bioactivity graphs and all source fields and grades are preserved; not full-record sign-off.

SubjectPredicateObjectNotesEvidence
PhoG native reference from Diaporthe SYSU-MS4722 is_database_reported_catalyst_of MITE-reported emodin anthrone oxidation MITE supplies functional attribution; sequence deposits establish identity only. The Diaporthe reference is not inferred to be an Aspergillus nidulans FGSC A4 protein. No physiological membrane topology, complex, active-site residue, rate, assay condition, oxygen-donor identity or inspected primary experiment is claimed.
https://github.com/mite-standard/mite_data/blob/6eacd913b2036376031072f69cbb33908f132998/mite_data/data/MITE0000162.json
https://www.ncbi.nlm.nih.gov/protein/UPG58736.1
https://www.ncbi.nlm.nih.gov/nuccore/OL450412.1
https://www.uniprot.org/uniparc/UPI00206D4B6A
  • reference
    https://github.com/mite-standard/mite_data/blob/6eacd913b2036376031072f69cbb33908f132998/mite_data/data/MITE0000162.json
    evidence type
    DATABASE_ASSERTION
    retrieved on
    2026-10-07
    notes
    MITE0000162 version 2, active, at the pinned commit. It assigns emodin anthrone oxidation to PhoG, yielding emodin during phomoxanthone A biosynthesis. Its heterologous-expression code is not personally inspected experimental data; the cited primary paper was inaccessible. MITE removed a retired BGC0003093 link; it is not restored or treated as active here.
    snippet
    conversion of emodin anthrone to emodin
  • reference
    https://www.ncbi.nlm.nih.gov/protein/UPG58736.1
    evidence type
    DATABASE_ASSERTION
    retrieved on
    2026-10-07
    notes
    Complete GenPept and independent coded_by inspected: phoG, Diaporthe sp. strain SYSU-MS4722, taxon 1756133, 174 residues. Its phomoxanthone G product label denotes this gene product, not a chemical identifier. The anthrone-oxygenase family annotation is not an independently inspected compound-specific assay.
  • reference
    https://www.ncbi.nlm.nih.gov/nuccore/OL450412.1
    evidence type
    CURATOR_INFERENCE
    retrieved on
    2026-10-07
    notes
    Genomic DNA deposit with complete exact CDS complement(join(1..434,513..603)), 525nt, codon_start1, default translation table1. Biological exon order is 513..603 then 1..434, both negative-strand. Full translation equals the annotation, independent UPG58736.1 and UniParc174aa; coded_by DNA/coordinates match. Fuzzy gene/mRNA boundaries do not establish a complete transcript/promoter or historical construct/stock.
  • reference
    https://www.uniprot.org/uniparc/UPI00206D4B6A
    evidence type
    DATABASE_ASSERTION
    retrieved on
    2026-10-07
    notes
    Sequence archive matches all 174 residues and links active EMBL UPG58736 version1. The inspected record has no UniProtKB cross-reference, and the exact taxon/gene query returned no current entry. No UniProtKB example was selected; this bounded check is not proof of global or all-alias absence.
Emodin anthrone, MITE-reported substrate is_database_reported_substrate_of MITE-reported emodin anthrone oxidation MITE names emodin anthrone and supplies the corresponding example substrate. No external substrate identifier, additional precursor-generation step or independently inspected assay is adopted.
https://github.com/mite-standard/mite_data/blob/6eacd913b2036376031072f69cbb33908f132998/mite_data/data/MITE0000162.json
  • reference
    https://github.com/mite-standard/mite_data/blob/6eacd913b2036376031072f69cbb33908f132998/mite_data/data/MITE0000162.json
    evidence type
    DATABASE_ASSERTION
    retrieved on
    2026-10-07
    notes
    MITE0000162 version 2, active, at the pinned commit. It assigns emodin anthrone oxidation to PhoG, yielding emodin during phomoxanthone A biosynthesis. Its heterologous-expression code is not personally inspected experimental data; the cited primary paper was inaccessible. MITE removed a retired BGC0003093 link; it is not restored or treated as active here.
MITE-reported emodin anthrone oxidation has_database_reported_product emodin Pinned MITE product matches full owner InChIKey RHMXXJGYXNZAPX-UHFFFAOYSA-N and complete stereochemical status using the repository helper and RDKit2026.03.5. MITE explicitly places emodin in the phomoxanthone A pathway; no downstream step or final-product claim is invented. The owner's BGC_CHARACTERIZED Aspergillus producer, CLUSTER_DEMONSTRATED BGC0000101/BN001308.1, occurrences, targets and prior bioactivity graphs stay unchanged.
https://github.com/mite-standard/mite_data/blob/6eacd913b2036376031072f69cbb33908f132998/mite_data/data/MITE0000162.json
  • reference
    https://github.com/mite-standard/mite_data/blob/6eacd913b2036376031072f69cbb33908f132998/mite_data/data/MITE0000162.json
    evidence type
    DATABASE_ASSERTION
    retrieved on
    2026-10-07
    notes
    MITE0000162 version 2, active, at the pinned commit. It assigns emodin anthrone oxidation to PhoG, yielding emodin during phomoxanthone A biosynthesis. Its heterologous-expression code is not personally inspected experimental data; the cited primary paper was inaccessible. MITE removed a retired BGC0003093 link; it is not restored or treated as active here.

Every edge carries its own citation; an uncited edge is refused by the corpus tests.

Causal graph — biosynthesis 4 nodes, 3 edges

Separate MITE-reported PhoK reduction consuming exact emodin. The sequence-verified native Diaporthe SYSU-MS4722 reference is grounded in NCBIProtein; no current UniProtKB example was selected. Its encoded product is not the anthrone substrate of the preserved PhoG graph, so this does not form a reverse reaction or closed cycle. Functional evidence remains database-level. Existing CK2/FabZ bioactivity graphs, PhoG synthesis, source claims and SEEDED status remain unchanged.

SubjectPredicateObjectNotesEvidence
PhoK native Diaporthe SYSU-MS4722 reference is_database_reported_catalyst_of MITE-reported PhoK emodin reduction MITE supplies the exact-compound functional assertion, while sequence deposits establish native reference identity. GenPept's YwnB/NADH-flavin reductase region is explicitly a general function prediction, not a cofactor measurement or compound-specific assay. No purified-enzyme sufficiency, rates, binding sites, cofactor occupancy or physical complex is claimed. Native reference equality is not historical assay-stock or construct identity.
https://github.com/mite-standard/mite_data/blob/6eacd913b2036376031072f69cbb33908f132998/mite_data/data/MITE0000161.json
https://www.ncbi.nlm.nih.gov/protein/UPG58740.1
https://www.ncbi.nlm.nih.gov/nuccore/OL450416.1
https://rest.uniprot.org/uniparc/UPI00206C08DE.json
  • reference
    https://github.com/mite-standard/mite_data/blob/6eacd913b2036376031072f69cbb33908f132998/mite_data/data/MITE0000161.json
    evidence type
    DATABASE_ASSERTION
    retrieved on
    2026-10-07
    notes
    Active MITE0000161 version 2 names reductase PhoK and GenPept UPG58740.1. Only its third reaction object (zero-based index 2), example 0, is used: exact emodin is the substrate and the encoded reduced product is marked intermediate. Heterologous expression is a database evidence code, not an independently inspected primary assay. DOI10.1021/acs.orglett.2c01050 was inaccessible. Its other acetylation/reduction examples concern different substrates and are not transferred. Retired BGC0003093 was removed by MITE and is not restored here.
  • reference
    https://www.ncbi.nlm.nih.gov/protein/UPG58740.1
    evidence type
    DATABASE_ASSERTION
    retrieved on
    2026-10-07
    snippet
    General function prediction only
    notes
    Complete 265-residue PhoK reference, gene phoK, Diaporthe sp. SYSU-MS4722/taxon 1756133. The deposited phomoxanthone K label denotes this gene product, not a chemical identity. Its coded_by is complement(OL450416.1:141..938). The snippet is from the CDD YwnB region's prediction disclaimer, not primary functional evidence. Current exact taxon/gene and EMBL protein queries returned no UniProt entries on 2026-10-07; no UniProtKB or UniParc example selected, not a global absence claim.
  • reference
    https://www.ncbi.nlm.nih.gov/nuccore/OL450416.1
    evidence type
    CURATOR_INFERENCE
    retrieved on
    2026-10-07
    notes
    Complete 798-nt reverse CDS 141..938, codon 1/default table 1, translates to the native annotation and independent GenPept, all 265 residues. Independent coded_by DNA/coordinates and SYSU-MS4722/taxon 1756133 agree. The complete 938-bp genomic deposit was read. CDS boundaries are exact but gene/mRNA boundaries are fuzzy; no full transcript/promoter or historical construct/stock proof.
  • reference
    https://rest.uniprot.org/uniparc/UPI00206C08DE.json
    evidence type
    DATABASE_ASSERTION
    notes
    UniParc UPI00206C08DE (265 aa) links active EMBL UPG58740.1 (Diaporthe sp., taxon 1756133, gene phoK) and carries zero active or inactive UniProtKB cross-references.
    retrieved on
    2026-10-30
emodin is_database_example_substrate_of MITE-reported PhoK emodin reduction Pinned repository chemistry checks match reaction index 2's substrate to full owner key RHMXXJGYXNZAPX-UHFFFAOYSA-N with complete stereochemistry. PhoK consumes the owner compound, rather than producing it as in the separate PhoG context. No other MITE substrate, native producer-grade upgrade or transfer of this Diaporthe reference to Aspergillus nidulans FGSC A4 is inferred.
https://github.com/mite-standard/mite_data/blob/6eacd913b2036376031072f69cbb33908f132998/mite_data/data/MITE0000161.json
  • reference
    https://github.com/mite-standard/mite_data/blob/6eacd913b2036376031072f69cbb33908f132998/mite_data/data/MITE0000161.json
    evidence type
    DATABASE_ASSERTION
    retrieved on
    2026-10-07
    notes
    Active MITE0000161 version 2 names reductase PhoK and GenPept UPG58740.1. Only its third reaction object (zero-based index 2), example 0, is used: exact emodin is the substrate and the encoded reduced product is marked intermediate. Heterologous expression is a database evidence code, not an independently inspected primary assay. DOI10.1021/acs.orglett.2c01050 was inaccessible. Its other acetylation/reduction examples concern different substrates and are not transferred. Retired BGC0003093 was removed by MITE and is not restored here.
MITE-reported PhoK emodin reduction has_database_example_product MITE-encoded reduced emodin intermediate The source-marked intermediate remains externally ungrounded. Pinned RDKit 2026.03.5 gives C15H12O5 and key LJRSVKUSUARDIJ-UHFFFAOYSA-N for the encoded product; the PhoG anthrone substrate instead has C15H12O4 and key LAJSXCAVRQXZIO-UHFFFAOYSA-N. Those distinct models must not be equated or joined as a reverse reaction. No final product, downstream step, cofactor stoichiometry or exact named external product identifier is asserted.
https://github.com/mite-standard/mite_data/blob/6eacd913b2036376031072f69cbb33908f132998/mite_data/data/MITE0000161.json
  • reference
    https://github.com/mite-standard/mite_data/blob/6eacd913b2036376031072f69cbb33908f132998/mite_data/data/MITE0000161.json
    evidence type
    DATABASE_ASSERTION
    retrieved on
    2026-10-07
    notes
    Active MITE0000161 version 2 names reductase PhoK and GenPept UPG58740.1. Only its third reaction object (zero-based index 2), example 0, is used: exact emodin is the substrate and the encoded reduced product is marked intermediate. Heterologous expression is a database evidence code, not an independently inspected primary assay. DOI10.1021/acs.orglett.2c01050 was inaccessible. Its other acetylation/reduction examples concern different substrates and are not transferred. Retired BGC0003093 was removed by MITE and is not restored here.

Every edge carries its own citation; an uncited edge is refused by the corpus tests.

Molecular targets 6

TargetTarget organismMeasurementEvidence
3-hydroxyacyl-[acyl-carrier-protein] dehydratase FabZ
PROTEIN BINDS		 Francisella tularensis
NCBITaxon:263		 IC50 43100 nM
PMID:26818694
  • reference
    PMID:26818694
    evidence type
    DATABASE_ASSERTION
    notes
    BindingDB own-curated affinity; measured at pH 7.0000, 25.00 C C; qualifier EQUAL.
3-hydroxyacyl-[acyl-carrier-protein] dehydratase FabZ [1-175]
PROTEIN BINDS
UniProtKB:B1JQH1		 Yersinia pestis
NCBITaxon:632		 IC50 29700 nM
PMID:26818694
  • reference
    PMID:26818694
    evidence type
    DATABASE_ASSERTION
    notes
    BindingDB own-curated affinity; measured at pH 7.0000, 25.00 C C; qualifier EQUAL.
Casein kinase II subunit alpha
PROTEIN BINDS
UniProtKB:P28523		 Zea mays
NCBITaxon:4577		 KI 1850 nM
PMID:12419810
  • reference
    PMID:12419810
    evidence type
    DATABASE_ASSERTION
    notes
    BindingDB own-curated affinity; measured at pH 7.5000, 22.00 C C; qualifier EQUAL.
Casein kinase II subunit alpha
PROTEIN BINDS
UniProtKB:P68400		 Homo sapiens
NCBITaxon:9606		 KI 1850 nM
PMID:12816539
  • reference
    PMID:12816539
    evidence type
    DATABASE_ASSERTION
    notes
    BindingDB own-curated affinity; measured at pH 7.5000, 22.00 C C; qualifier EQUAL.
Procathepsin L
PROTEIN BINDS
UniProtKB:P07711		 Homo sapiens
NCBITaxon:9606		 IC50 10000 nM
PMID:32852058
  • reference
    PMID:32852058
    evidence type
    DATABASE_ASSERTION
    notes
    BindingDB own-curated affinity; qualifier EQUAL.
Procathepsin L
PROTEIN BINDS
UniProtKB:P07711		 Homo sapiens
NCBITaxon:9606		 EC50 200000 nM
PMID:32852058
  • reference
    PMID:32852058
    evidence type
    DATABASE_ASSERTION
    notes
    BindingDB own-curated affinity; qualifier EQUAL.

Bioactivities 25

Entries preserve source qualifiers, targets and evidence. Repeated assay names or values are not independent replications; inspect source detail for differences.

AssayResultTarget enzymeSource detail
5-hydroxytryptamine receptor 2A (HTR2A) small molecule antagonists, cell-based qHTS assayOTHER 0.0033 uM; NOT_DETERMINEDNot recorded
pubchem.aid:1963586
assay
5-hydroxytryptamine receptor 2A (HTR2A) small molecule antagonists, cell-based qHTS assay
evidence
  • reference
    pubchem.aid:1963586
    evidence type
    DATABASE_ASSERTION
    notes
    PubChem BioAssay AID 1963586, deposited by 824; assay type Confirmatory. Source outcome: Inconclusive. Source endpoint: Potency.
call
NOT_DETERMINED
measurement type
OTHER
value
0.0033
units
uM
5-hydroxytryptamine receptor 2A (HTR2A) small molecule antagonists, cell-based qHTS assayOTHER 0.0033 uM; NOT_DETERMINEDNot recorded
pubchem.aid:1963586
assay
5-hydroxytryptamine receptor 2A (HTR2A) small molecule antagonists, cell-based qHTS assay
evidence
  • reference
    pubchem.aid:1963586
    evidence type
    DATABASE_ASSERTION
    notes
    PubChem BioAssay AID 1963586, deposited by 824; assay type Confirmatory. Source outcome: Inconclusive. Source endpoint: Potency. Target accession AAH96839 was left ungrounded because PubChem did not provide a UniProtKB accession.
call
NOT_DETERMINED
measurement type
OTHER
value
0.0033
units
uM
A Cell Based Secondary Assay To Explore Cytotoxicity of Compounds that Inhibit Mycobacterium TuberculosisOTHER 20.079 uM; ACTIVENot recorded
pubchem.aid:435019
assay
A Cell Based Secondary Assay To Explore Cytotoxicity of Compounds that Inhibit Mycobacterium Tuberculosis
evidence
  • reference
    pubchem.aid:435019
    evidence type
    DATABASE_ASSERTION
    notes
    PubChem BioAssay AID 435019, deposited by Southern Research Specialized Biocontainment Screening Center; assay type Confirmatory. Source endpoint: CC50.
call
ACTIVE
measurement type
OTHER
value
20.079
units
uM
activity class
CYTOTOXIC
A High Throughput Confirmatory Assay used to Identify Novel Compounds that Inhibit Mycobacterium Tuberculosis in the absence of GlycerolIC50 88.95 uM; ACTIVENot recorded
pubchem.aid:449764
assay
A High Throughput Confirmatory Assay used to Identify Novel Compounds that Inhibit Mycobacterium Tuberculosis in the absence of Glycerol
evidence
  • reference
    pubchem.aid:449764
    evidence type
    DATABASE_ASSERTION
    notes
    PubChem BioAssay AID 449764, deposited by Southern Research Specialized Biocontainment Screening Center; assay type Confirmatory.
call
ACTIVE
measurement type
IC50
value
88.95
units
uM
A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells.OTHER 1.8356 uM; INACTIVENot recorded
pubchem.aid:624296
assay
A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells.
evidence
  • reference
    pubchem.aid:624296
    evidence type
    DATABASE_ASSERTION
    notes
    PubChem BioAssay AID 624296, deposited by NCGC; assay type Confirmatory. Source endpoint: Potency. Target accession NP_056979 was left ungrounded because PubChem did not provide a UniProtKB accession.
call
INACTIVE
measurement type
OTHER
value
1.8356
units
uM
A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells.OTHER 25.929 uM; INACTIVENot recorded
pubchem.aid:624297
assay
A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells.
evidence
  • reference
    pubchem.aid:624297
    evidence type
    DATABASE_ASSERTION
    notes
    PubChem BioAssay AID 624297, deposited by NCGC; assay type Confirmatory. Source endpoint: Potency. Target accession NP_056979 was left ungrounded because PubChem did not provide a UniProtKB accession.
call
INACTIVE
measurement type
OTHER
value
25.929
units
uM
ABL1 kinase (ABL1-N-HiBiT) SDR gain of signal screenOTHER 3.9317 uM; INACTIVENot recorded
pubchem.aid:1963315
assay
ABL1 kinase (ABL1-N-HiBiT) SDR gain of signal screen
evidence
  • reference
    pubchem.aid:1963315
    evidence type
    DATABASE_ASSERTION
    notes
    PubChem BioAssay AID 1963315, deposited by NCGC; assay type Confirmatory. Source endpoint: Potency.
call
INACTIVE
measurement type
OTHER
value
3.9317
units
uM
ABL1 kinase (ABL1-N-HiBiT) SDR gain of signal screenOTHER 3.9317 uM; INACTIVEUniProtKB:P00519
pubchem.aid:1963315
assay
ABL1 kinase (ABL1-N-HiBiT) SDR gain of signal screen
evidence
  • reference
    pubchem.aid:1963315
    evidence type
    DATABASE_ASSERTION
    notes
    PubChem BioAssay AID 1963315, deposited by NCGC; assay type Confirmatory. Source endpoint: Potency.
call
INACTIVE
measurement type
OTHER
value
3.9317
units
uM
target enzyme
UniProtKB:P00519
ABL1 kinase (ABL1-N-HiBiT) SDR gain of signal screen - plus ATPOTHER 27.3014 uM; INACTIVENot recorded
pubchem.aid:1963316
assay
ABL1 kinase (ABL1-N-HiBiT) SDR gain of signal screen - plus ATP
evidence
  • reference
    pubchem.aid:1963316
    evidence type
    DATABASE_ASSERTION
    notes
    PubChem BioAssay AID 1963316, deposited by NCGC; assay type Confirmatory. Source endpoint: Potency.
call
INACTIVE
measurement type
OTHER
value
27.3014
units
uM
ABL1 kinase (ABL1-N-HiBiT) SDR gain of signal screen - plus ATPOTHER 27.3014 uM; INACTIVEUniProtKB:P00519
pubchem.aid:1963316
assay
ABL1 kinase (ABL1-N-HiBiT) SDR gain of signal screen - plus ATP
evidence
  • reference
    pubchem.aid:1963316
    evidence type
    DATABASE_ASSERTION
    notes
    PubChem BioAssay AID 1963316, deposited by NCGC; assay type Confirmatory. Source endpoint: Potency.
call
INACTIVE
measurement type
OTHER
value
27.3014
units
uM
target enzyme
UniProtKB:P00519
ABL1 kinase (ABL1-N-HiBiT) enzymatic inhibition screen - Functional assayOTHER 34.3705 uM; INACTIVENot recorded
pubchem.aid:1963317
assay
ABL1 kinase (ABL1-N-HiBiT) enzymatic inhibition screen - Functional assay
evidence
  • reference
    pubchem.aid:1963317
    evidence type
    DATABASE_ASSERTION
    notes
    PubChem BioAssay AID 1963317, deposited by NCGC; assay type Confirmatory. Source endpoint: Potency.
call
INACTIVE
measurement type
OTHER
value
34.3705
units
uM
ABL1 kinase (ABL1-N-HiBiT) enzymatic inhibition screen - Functional assayOTHER 34.3705 uM; INACTIVEUniProtKB:P00519
pubchem.aid:1963317
assay
ABL1 kinase (ABL1-N-HiBiT) enzymatic inhibition screen - Functional assay
evidence
  • reference
    pubchem.aid:1963317
    evidence type
    DATABASE_ASSERTION
    notes
    PubChem BioAssay AID 1963317, deposited by NCGC; assay type Confirmatory. Source endpoint: Potency.
call
INACTIVE
measurement type
OTHER
value
34.3705
units
uM
target enzyme
UniProtKB:P00519
Acetylcholinesterase (AChE) small molecule antagonists: fluorescence cell-based qHTS assayOTHER 15.5351 uM; ACTIVENot recorded
pubchem.aid:1347398
assay
Acetylcholinesterase (AChE) small molecule antagonists: fluorescence cell-based qHTS assay
evidence
  • reference
    pubchem.aid:1347398
    evidence type
    DATABASE_ASSERTION
    notes
    PubChem BioAssay AID 1347398, deposited by 824; assay type Confirmatory. Source endpoint: Potency. Target accession AAA68151 was left ungrounded because PubChem did not provide a UniProtKB accession.
call
ACTIVE
measurement type
OTHER
value
15.5351
units
uM
Adrenergic beta2 receptor (ADRB2) small molecule agonists, cell-based qHTS assay: SummaryOTHER 30.6379 uM; NOT_DETERMINEDNot recorded
pubchem.aid:2061107
assay
Adrenergic beta2 receptor (ADRB2) small molecule agonists, cell-based qHTS assay: Summary
evidence
  • reference
    pubchem.aid:2061107
    evidence type
    DATABASE_ASSERTION
    notes
    PubChem BioAssay AID 2061107, deposited by 824; assay type Summary. Source outcome: Inconclusive. Source endpoint: Potency.
call
NOT_DETERMINED
measurement type
OTHER
value
30.6379
units
uM
Adrenergic beta2 receptor (ADRB2) small molecule agonists, cell-based qHTS assay: SummaryOTHER 30.6379 uM; NOT_DETERMINEDNot recorded
pubchem.aid:2061107
assay
Adrenergic beta2 receptor (ADRB2) small molecule agonists, cell-based qHTS assay: Summary
evidence
  • reference
    pubchem.aid:2061107
    evidence type
    DATABASE_ASSERTION
    notes
    PubChem BioAssay AID 2061107, deposited by 824; assay type Summary. Source outcome: Inconclusive. Source endpoint: Potency. Target accession NP_000015 was left ungrounded because PubChem did not provide a UniProtKB accession.
call
NOT_DETERMINED
measurement type
OTHER
value
30.6379
units
uM
BET inhibitor-based combinations targeting novel dependencies in MECOM-rearranged (r) AML: AML-191 cell lineOTHER 16.6155 uM; ACTIVENot recorded
pubchem.aid:2202236
assay
BET inhibitor-based combinations targeting novel dependencies in MECOM-rearranged (r) AML: AML-191 cell line
evidence
  • reference
    pubchem.aid:2202236
    evidence type
    DATABASE_ASSERTION
    notes
    PubChem BioAssay AID 2202236, deposited by NCGC; assay type Confirmatory. Source endpoint: Potency.
call
ACTIVE
measurement type
OTHER
value
16.6155
units
uM
BET inhibitor-based combinations targeting novel dependencies in MECOM-rearranged (r) AML: AML-194 cell lineOTHER 37.1975 uM; NOT_DETERMINEDNot recorded
pubchem.aid:2202237
assay
BET inhibitor-based combinations targeting novel dependencies in MECOM-rearranged (r) AML: AML-194 cell line
evidence
  • reference
    pubchem.aid:2202237
    evidence type
    DATABASE_ASSERTION
    notes
    PubChem BioAssay AID 2202237, deposited by NCGC; assay type Confirmatory. Source outcome: Inconclusive. Source endpoint: Potency.
call
NOT_DETERMINED
measurement type
OTHER
value
37.1975
units
uM
BET inhibitor-based combinations targeting novel dependencies in MECOM-rearranged (r) AML: HNT-34 cell lineOTHER 37.1975 uM; NOT_DETERMINEDNot recorded
pubchem.aid:2202234
assay
BET inhibitor-based combinations targeting novel dependencies in MECOM-rearranged (r) AML: HNT-34 cell line
evidence
  • reference
    pubchem.aid:2202234
    evidence type
    DATABASE_ASSERTION
    notes
    PubChem BioAssay AID 2202234, deposited by NCGC; assay type Confirmatory. Source outcome: Inconclusive. Source endpoint: Potency.
call
NOT_DETERMINED
measurement type
OTHER
value
37.1975
units
uM
BET inhibitor-based combinations targeting novel dependencies in MECOM-rearranged (r) AML: OCI-AML3 cell lineOTHER 9.3436 uM; ACTIVENot recorded
pubchem.aid:2202232
assay
BET inhibitor-based combinations targeting novel dependencies in MECOM-rearranged (r) AML: OCI-AML3 cell line
evidence
  • reference
    pubchem.aid:2202232
    evidence type
    DATABASE_ASSERTION
    notes
    PubChem BioAssay AID 2202232, deposited by NCGC; assay type Confirmatory. Source endpoint: Potency.
call
ACTIVE
measurement type
OTHER
value
9.3436
units
uM
BET inhibitor-based combinations targeting novel dependencies in MECOM-rearranged (r) AML: SET-2 cell lineOTHER 20.9177 uM; NOT_DETERMINEDNot recorded
pubchem.aid:2202231
assay
BET inhibitor-based combinations targeting novel dependencies in MECOM-rearranged (r) AML: SET-2 cell line
evidence
  • reference
    pubchem.aid:2202231
    evidence type
    DATABASE_ASSERTION
    notes
    PubChem BioAssay AID 2202231, deposited by NCGC; assay type Confirmatory. Source outcome: Inconclusive. Source endpoint: Potency.
call
NOT_DETERMINED
measurement type
OTHER
value
20.9177
units
uM
Caspase-3/7 induction in CHO-K1 cells by small molecules, qHTS cell viability counter screenOTHER 33.5937 uM; NOT_DETERMINEDNot recorded
pubchem.aid:1346979
assay
Caspase-3/7 induction in CHO-K1 cells by small molecules, qHTS cell viability counter screen
evidence
  • reference
    pubchem.aid:1346979
    evidence type
    DATABASE_ASSERTION
    notes
    PubChem BioAssay AID 1346979, deposited by 824; assay type Confirmatory. Source outcome: Inconclusive. Source endpoint: Potency.
call
NOT_DETERMINED
measurement type
OTHER
value
33.5937
units
uM
Caspase-3/7 induction in CHO-K1 cells by small molecules, qHTS cell viability counter screenOTHER 48.5577 uM; ACTIVENot recorded
pubchem.aid:1346979
assay
Caspase-3/7 induction in CHO-K1 cells by small molecules, qHTS cell viability counter screen
evidence
  • reference
    pubchem.aid:1346979
    evidence type
    DATABASE_ASSERTION
    notes
    PubChem BioAssay AID 1346979, deposited by 824; assay type Confirmatory. Source endpoint: Potency.
call
ACTIVE
measurement type
OTHER
value
48.5577
units
uM
Caspase-3/7 induction in HepG2 cells by small molecules, qHTS assayOTHER 15.0057 uM; INACTIVENot recorded
pubchem.aid:1346978
assay
Caspase-3/7 induction in HepG2 cells by small molecules, qHTS assay
evidence
  • reference
    pubchem.aid:1346978
    evidence type
    DATABASE_ASSERTION
    notes
    PubChem BioAssay AID 1346978, deposited by 824; assay type Confirmatory. Source endpoint: Potency. Target accession AAP35329 was left ungrounded because PubChem did not provide a UniProtKB accession.
call
INACTIVE
measurement type
OTHER
value
15.0057
units
uM
Caspase-3/7 induction in HepG2 cells by small molecules, qHTS assayOTHER 15.0057 uM; INACTIVENot recorded
pubchem.aid:1346978
assay
Caspase-3/7 induction in HepG2 cells by small molecules, qHTS assay
evidence
  • reference
    pubchem.aid:1346978
    evidence type
    DATABASE_ASSERTION
    notes
    PubChem BioAssay AID 1346978, deposited by 824; assay type Confirmatory. Source endpoint: Potency. Target accession CAC88866 was left ungrounded because PubChem did not provide a UniProtKB accession.
call
INACTIVE
measurement type
OTHER
value
15.0057
units
uM
Caspase-3/7 induction in HepG2 cells by small molecules, qHTS cell viability counter screenOTHER 26.6844 uM; ACTIVENot recorded
pubchem.aid:1346981
assay
Caspase-3/7 induction in HepG2 cells by small molecules, qHTS cell viability counter screen
evidence
  • reference
    pubchem.aid:1346981
    evidence type
    DATABASE_ASSERTION
    notes
    PubChem BioAssay AID 1346981, deposited by 824; assay type Confirmatory. Source endpoint: Potency.
call
ACTIVE
measurement type
OTHER
value
26.6844
units
uM
notes
554 further PubChem assay results are in data/raw/pubchem_bioassay.tsv but not written here.

Explore across X-Mech

AntibioticMech (emodin) ↗ MediaIngredientMech (CHEBI:42223) ↗ TaxonMech: Aspergillus nidulans FGSC A4 (NCBITaxon:227321) ↗ PathwayMech (mibig:BGC0000101) ↗

Provenance

Source conceptSourceVersion
BGC0000101MIBIG5
CHEBI:42223CHEBI3-star

This page is generated from data/natural_products/polyketides/emodin.yaml, which is generated from the committed inventories. Neither is edited by hand.