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trans-aconitic acid

CHEBI:32806 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REVIEWED records curator sign-off on identity, structure, filing class and producer claims; DEPRECATED retains a superseded or out-of-scope record.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.

The trans-isomer of aconitic acid.

Structure

Standard InChIKeyGTZCVFVGUGFEME-HNQUOIGGSA-N
SMILESC(/C(=C\C(=O)O)/C(=O)O)C(=O)O
Stereochemistryfully defined
Cross-referencespubchem:444212

Filing pathway

Fatty acids — 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 other, 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
Bacillus thuringiensis serovar chinensis CT-43
NCBITaxon:541229		 SOURCE_ASSERTION mibig:BGC0001809 PMID:28087696

Occurrences 20

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
Aconitum barbatum
NCBITaxon:1045222		 LOTUS DOI:10.1007/S10600-010-9464-1
Helinus integrifolius
NCBITaxon:106681		 LOTUS DOI:10.1039/CT9201700140
Vaccinium macrocarpon
NCBITaxon:13750		 LOTUS DOI:10.21273/HORTSCI.29.4.313
Bacillus thuringiensis
NCBITaxon:1428		 LOTUS DOI:10.1074/JBC.M116.762666
Aconitum japonicum
NCBITaxon:1478108		 LOTUS DOI:10.1248/YAKUSHI1947.85.5_469
Ribes rubrum
NCBITaxon:175228		 LOTUS DOI:10.1021/JF0629078
Helinus ovatus
NCBITaxon:3089893		 LOTUS DOI:10.1039/CT9201700140
Echinochloa oryzicola
NCBITaxon:338574		 LOTUS DOI:10.1303/AEZ.11.53
Echinochloa oryzoides
NCBITaxon:338577		 LOTUS DOI:10.1303/AEZ.11.53
Daphnia magna
NCBITaxon:35525		 LOTUS DOI:10.1016/J.ENVINT.2009.12.006
Daphnia magna
NCBITaxon:35525		 CHEBI Mixtures of similarly acting compounds in Daphnia magna: From gene to metabolite and beyondTine Vandenbrouck, Oliver A.H. Jones, Nathalie Dom, Julian L. Griffin, Wim De CoenEnvironment International 36 (2010) 254-268
Capsicum annuum var. annuum
NCBITaxon:40321		 LOTUS DOI:10.1016/J.FCT.2012.11.036
Saccharum officinarum
NCBITaxon:4547		 LOTUS DOI:10.3136/NSKKK1962.33.10_740
Echinochloa phyllopogon
NCBITaxon:45619		 LOTUS DOI:10.1303/AEZ.11.53
Adonis vernalis
NCBITaxon:46985		 LOTUS DOI:10.1002/JLAC.18761820310
Asarum europaeum
NCBITaxon:49456		 LOTUS DOI:10.3891/ACTA.CHEM.SCAND.25-1495
Aquarius grandiflorus
NCBITaxon:55312		 LOTUS DOI:10.1590/S0102-695X2007000200002
Stratiotes aloides
NCBITaxon:55494		 LOTUS DOI:10.1021/NP800769G
Fasciola hepatica
NCBITaxon:6192		 LOTUS DOI:10.3891/ACTA.CHEM.SCAND.17-2129
Caenorhabditis elegans
NCBITaxon:6239		 LOTUS DOI:10.3389/FMOLB.2018.00096

Biosynthetic gene clusters 1

AccessionHostLocus evidenceGenome
mibig:BGC0001809 Bacillus thuringiensis serovar chinensis CT-43
NCBITaxon:541229 		CLUSTER_UNSTATED genbank:NC_017203.1

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 (0 causal) 20 cited occurrences BIOSYNTHETIC LOCUS 1 gene cluster 0 curated pathway steps NATURAL PRODUCT trans-aconitic acid CHEBI:32806 Fatty acids TARGETS & BIOACTIVITY 0 molecular targets 25 bioactivities · 0 graphs

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
Adrenergic beta2 receptor (ADRB2) small molecule agonists, cell-based qHTS assay: SummaryOTHER 10.5909 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
10.5909
units
uM
Adrenergic beta2 receptor (ADRB2) small molecule agonists, cell-based qHTS assay: SummaryOTHER 10.5909 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
10.5909
units
uM
Cytochrome P450 Family 1 Subfamily A Member 2 (CYP1A2) small molecule antagonists: luciferase reporter qHTS assayOTHER 27.5404 uM; NOT_DETERMINEDNot recorded
pubchem.aid:1671199
assay
Cytochrome P450 Family 1 Subfamily A Member 2 (CYP1A2) small molecule antagonists: luciferase reporter qHTS assay
evidence
  • reference
    pubchem.aid:1671199
    evidence type
    DATABASE_ASSERTION
    notes
    PubChem BioAssay AID 1671199, deposited by 824; assay type Confirmatory. Source outcome: Inconclusive. Source endpoint: Potency.
call
NOT_DETERMINED
measurement type
OTHER
value
27.5404
units
uM
Cytochrome P450 Family 1 Subfamily A Member 2 (CYP1A2) small molecule antagonists: luciferase reporter qHTS assayOTHER 27.5404 uM; NOT_DETERMINEDNot recorded
pubchem.aid:1671199
assay
Cytochrome P450 Family 1 Subfamily A Member 2 (CYP1A2) small molecule antagonists: luciferase reporter qHTS assay
evidence
  • reference
    pubchem.aid:1671199
    evidence type
    DATABASE_ASSERTION
    notes
    PubChem BioAssay AID 1671199, deposited by 824; assay type Confirmatory. Source outcome: Inconclusive. Source endpoint: Potency. Target accession EAW99313 was left ungrounded because PubChem did not provide a UniProtKB accession.
call
NOT_DETERMINED
measurement type
OTHER
value
27.5404
units
uM
Cytochrome P450 family 2 subfamily D member 6 (CYP2D6) small molecule antagonists: luciferase cell-based qHTS assayOTHER 38.9018 uM; NOT_DETERMINEDNot recorded
pubchem.aid:1645840
assay
Cytochrome P450 family 2 subfamily D member 6 (CYP2D6) small molecule antagonists: luciferase cell-based qHTS assay
evidence
  • reference
    pubchem.aid:1645840
    evidence type
    DATABASE_ASSERTION
    notes
    PubChem BioAssay AID 1645840, deposited by NCGC; assay type Confirmatory. Source outcome: Inconclusive. Source endpoint: Potency. Target accession ANW61984 was left ungrounded because PubChem did not provide a UniProtKB accession.
call
NOT_DETERMINED
measurement type
OTHER
value
38.9018
units
uM
Cytochrome P450 family 3 subfamily A member 7 (CYP3A7) small molecule antagonists: luciferase cell-based qHTS assayOTHER 10.964 uM; NOT_DETERMINEDNot recorded
pubchem.aid:1963596
assay
Cytochrome P450 family 3 subfamily A member 7 (CYP3A7) small molecule antagonists: luciferase cell-based qHTS assay
evidence
  • reference
    pubchem.aid:1963596
    evidence type
    DATABASE_ASSERTION
    notes
    PubChem BioAssay AID 1963596, deposited by NCGC; assay type Confirmatory. Source outcome: Inconclusive. Source endpoint: Potency.
call
NOT_DETERMINED
measurement type
OTHER
value
10.964
units
uM
Cytochrome P450 family 3 subfamily A member 7 (CYP3A7) small molecule antagonists: luciferase cell-based qHTS assayOTHER 10.964 uM; NOT_DETERMINEDNot recorded
pubchem.aid:1963596
assay
Cytochrome P450 family 3 subfamily A member 7 (CYP3A7) small molecule antagonists: luciferase cell-based qHTS assay
evidence
  • reference
    pubchem.aid:1963596
    evidence type
    DATABASE_ASSERTION
    notes
    PubChem BioAssay AID 1963596, deposited by NCGC; assay type Confirmatory. Source outcome: Inconclusive. Source endpoint: Potency. Target accession NP_000756 was left ungrounded because PubChem did not provide a UniProtKB accession.
call
NOT_DETERMINED
measurement type
OTHER
value
10.964
units
uM
Primary qHTS for Inhibitors of N-terminal methyltransferase 1 (NTMT1): MTaseGlo AssayOTHER 0.3981 uM; NOT_DETERMINEDNot recorded
pubchem.aid:1645870
assay
Primary qHTS for Inhibitors of N-terminal methyltransferase 1 (NTMT1): MTaseGlo Assay
evidence
  • reference
    pubchem.aid:1645870
    evidence type
    DATABASE_ASSERTION
    notes
    PubChem BioAssay AID 1645870, deposited by NCGC; assay type Confirmatory. Source outcome: Inconclusive. Source endpoint: Potency.
call
NOT_DETERMINED
measurement type
OTHER
value
0.3981
units
uM
Primary qHTS for Inhibitors of N-terminal methyltransferase 1 (NTMT1): MTaseGlo AssayOTHER 0.3981 uM; NOT_DETERMINEDUniProtKB:Q9BV86
pubchem.aid:1645870
assay
Primary qHTS for Inhibitors of N-terminal methyltransferase 1 (NTMT1): MTaseGlo Assay
evidence
  • reference
    pubchem.aid:1645870
    evidence type
    DATABASE_ASSERTION
    notes
    PubChem BioAssay AID 1645870, deposited by NCGC; assay type Confirmatory. Source outcome: Inconclusive. Source endpoint: Potency.
call
NOT_DETERMINED
measurement type
OTHER
value
0.3981
units
uM
target enzyme
UniProtKB:Q9BV86
Primary qHTS for inhibitors of nuclear receptor binding SET domain protein 2 (NSD2) in an isogenic RCH-ACV NSD2 p.E1099K mutant (9B)OTHER 26.6086 uM; NOT_DETERMINEDNot recorded
pubchem.aid:1645876
assay
Primary qHTS for inhibitors of nuclear receptor binding SET domain protein 2 (NSD2) in an isogenic RCH-ACV NSD2 p.E1099K mutant (9B)
evidence
  • reference
    pubchem.aid:1645876
    evidence type
    DATABASE_ASSERTION
    notes
    PubChem BioAssay AID 1645876, deposited by NCGC; assay type Confirmatory. Source outcome: Inconclusive. Source endpoint: Potency.
call
NOT_DETERMINED
measurement type
OTHER
value
26.6086
units
uM
Primary qHTS for inhibitors of nuclear receptor binding SET domain protein 2 (NSD2) in an isogenic RCH-ACV NSD2 p.E1099K mutant (9B)OTHER 26.6086 uM; NOT_DETERMINEDUniProtKB:O96028
pubchem.aid:1645876
assay
Primary qHTS for inhibitors of nuclear receptor binding SET domain protein 2 (NSD2) in an isogenic RCH-ACV NSD2 p.E1099K mutant (9B)
evidence
  • reference
    pubchem.aid:1645876
    evidence type
    DATABASE_ASSERTION
    notes
    PubChem BioAssay AID 1645876, deposited by NCGC; assay type Confirmatory. Source outcome: Inconclusive. Source endpoint: Potency.
call
NOT_DETERMINED
measurement type
OTHER
value
26.6086
units
uM
target enzyme
UniProtKB:O96028
Validation qHTS for agonist of cAMP-regulated guanine nucleotide exchange factor 3 (EPAC1)OTHER 112.202 uM; NOT_DETERMINEDNot recorded
pubchem.aid:1645883
assay
Validation qHTS for agonist of cAMP-regulated guanine nucleotide exchange factor 3 (EPAC1)
evidence
  • reference
    pubchem.aid:1645883
    evidence type
    DATABASE_ASSERTION
    notes
    PubChem BioAssay AID 1645883, deposited by NCGC; assay type Confirmatory. Source outcome: Inconclusive. Source endpoint: Potency.
call
NOT_DETERMINED
measurement type
OTHER
value
112.202
units
uM
Validation qHTS for agonist of cAMP-regulated guanine nucleotide exchange factor 3 (EPAC1)OTHER 112.202 uM; NOT_DETERMINEDUniProtKB:O95398
pubchem.aid:1645883
assay
Validation qHTS for agonist of cAMP-regulated guanine nucleotide exchange factor 3 (EPAC1)
evidence
  • reference
    pubchem.aid:1645883
    evidence type
    DATABASE_ASSERTION
    notes
    PubChem BioAssay AID 1645883, deposited by NCGC; assay type Confirmatory. Source outcome: Inconclusive. Source endpoint: Potency.
call
NOT_DETERMINED
measurement type
OTHER
value
112.202
units
uM
target enzyme
UniProtKB:O95398
qHTS Assay for Agonists of the Thyroid Stimulating Hormone ReceptorOTHER 5.0119 uM; NOT_DETERMINEDNot recorded
pubchem.aid:926
assay
qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor
evidence
  • reference
    pubchem.aid:926
    evidence type
    DATABASE_ASSERTION
    notes
    PubChem BioAssay AID 926, deposited by NCGC; assay type Confirmatory. Source outcome: Inconclusive. Source endpoint: Potency. Target accession AAR07906 was left ungrounded because PubChem did not provide a UniProtKB accession.
call
NOT_DETERMINED
measurement type
OTHER
value
5.0119
units
uM
qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293OTHER 5.0119 uM; NOT_DETERMINEDNot recorded
pubchem.aid:938
assay
qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293
evidence
  • reference
    pubchem.aid:938
    evidence type
    DATABASE_ASSERTION
    notes
    PubChem BioAssay AID 938, deposited by NCGC; assay type Confirmatory. Source outcome: Inconclusive. Source endpoint: Potency. Target accession AAR07906 was left ungrounded because PubChem did not provide a UniProtKB accession.
call
NOT_DETERMINED
measurement type
OTHER
value
5.0119
units
uM
qHTS Assay for Identifying Compounds that block Entry of Ebola Virus, Screen 2 blue channelOTHER 10 uM; INACTIVENot recorded
pubchem.aid:1117304
assay
qHTS Assay for Identifying Compounds that block Entry of Ebola Virus, Screen 2 blue channel
evidence
  • reference
    pubchem.aid:1117304
    evidence type
    DATABASE_ASSERTION
    notes
    PubChem BioAssay AID 1117304, deposited by NCGC; assay type Confirmatory. Source endpoint: AC50.
call
INACTIVE
measurement type
OTHER
value
10.0
units
uM
qHTS Assay for Identifying Compounds that block Entry of Ebola Virus, Screen 2 green channelOTHER 0.631 uM; INACTIVENot recorded
pubchem.aid:1117298
assay
qHTS Assay for Identifying Compounds that block Entry of Ebola Virus, Screen 2 green channel
evidence
  • reference
    pubchem.aid:1117298
    evidence type
    DATABASE_ASSERTION
    notes
    PubChem BioAssay AID 1117298, deposited by NCGC; assay type Confirmatory. Source endpoint: AC50.
call
INACTIVE
measurement type
OTHER
value
0.631
units
uM
qHTS Assay for Identifying Compounds that block Entry of Ebola Virus: Screen 2, blue channelOTHER 10 uM; INACTIVENot recorded
pubchem.aid:1117314
assay
qHTS Assay for Identifying Compounds that block Entry of Ebola Virus: Screen 2, blue channel
evidence
  • reference
    pubchem.aid:1117314
    evidence type
    DATABASE_ASSERTION
    notes
    PubChem BioAssay AID 1117314, deposited by NCGC; assay type Confirmatory. Source endpoint: Ac50.
call
INACTIVE
measurement type
OTHER
value
10.0
units
uM
qHTS Assay for Identifying Compounds that block Entry of Ebola Virus: Screen 2, green channelOTHER 0.630957 uM; INACTIVENot recorded
pubchem.aid:1117310
assay
qHTS Assay for Identifying Compounds that block Entry of Ebola Virus: Screen 2, green channel
evidence
  • reference
    pubchem.aid:1117310
    evidence type
    DATABASE_ASSERTION
    notes
    PubChem BioAssay AID 1117310, deposited by NCGC; assay type Confirmatory. Source endpoint: Ac50.
call
INACTIVE
measurement type
OTHER
value
0.630957
units
uM
qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia LambliaOTHER 12.5594 uM; NOT_DETERMINEDNot recorded
pubchem.aid:2451
assay
qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia
evidence
  • reference
    pubchem.aid:2451
    evidence type
    DATABASE_ASSERTION
    notes
    PubChem BioAssay AID 2451, deposited by NCGC; assay type Confirmatory. Source outcome: Inconclusive. Source endpoint: Potency. Target accession 2ISV_A was left ungrounded because PubChem did not provide a UniProtKB accession.
call
NOT_DETERMINED
measurement type
OTHER
value
12.5594
units
uM
qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E)OTHER 39.8107 uM; NOT_DETERMINEDNot recorded
pubchem.aid:2147
assay
qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E)
evidence
  • reference
    pubchem.aid:2147
    evidence type
    DATABASE_ASSERTION
    notes
    PubChem BioAssay AID 2147, deposited by NCGC; assay type Confirmatory. Source outcome: Inconclusive. Source endpoint: Potency. Target accession 2W2I_A was left ungrounded because PubChem did not provide a UniProtKB accession.
call
NOT_DETERMINED
measurement type
OTHER
value
39.8107
units
uM
qHTS assay for small molecule agonists of the p53 signaling pathwayOTHER 0.266 uM; NOT_DETERMINEDUniProtKB:P04637
pubchem.aid:651631
assay
qHTS assay for small molecule agonists of the p53 signaling pathway
evidence
  • reference
    pubchem.aid:651631
    evidence type
    DATABASE_ASSERTION
    notes
    PubChem BioAssay AID 651631, deposited by 824; assay type Confirmatory. Source outcome: Inconclusive. Source endpoint: Potency.
call
NOT_DETERMINED
measurement type
OTHER
value
0.266
units
uM
target enzyme
UniProtKB:P04637
qHTS assay to identify small molecule agonists of the vitamin D receptor (VDR) signaling pathway - cell viability counter screenOTHER 10.5901 uM; NOT_DETERMINEDNot recorded
pubchem.aid:743224
assay
qHTS assay to identify small molecule agonists of the vitamin D receptor (VDR) signaling pathway - cell viability counter screen
evidence
  • reference
    pubchem.aid:743224
    evidence type
    DATABASE_ASSERTION
    notes
    PubChem BioAssay AID 743224, deposited by 824; assay type Confirmatory. Source outcome: Inconclusive. Source endpoint: Potency.
call
NOT_DETERMINED
measurement type
OTHER
value
10.5901
units
uM
qHTS assay to identify small molecule antagonists of the sonic hedgehog signaling (Shh) pathwayOTHER 4.7308 uM; INACTIVENot recorded
pubchem.aid:1259369
assay
qHTS assay to identify small molecule antagonists of the sonic hedgehog signaling (Shh) pathway
evidence
  • reference
    pubchem.aid:1259369
    evidence type
    DATABASE_ASSERTION
    notes
    PubChem BioAssay AID 1259369, deposited by 824; assay type Confirmatory. Source endpoint: Potency. Target accession AAI13617 was left ungrounded because PubChem did not provide a UniProtKB accession.
call
INACTIVE
measurement type
OTHER
value
4.7308
units
uM
Drug repurposing screens with cells derived from glioblastoma tumor samplesACTIVENot recorded
pubchem.aid:1345199
assay
Drug repurposing screens with cells derived from glioblastoma tumor samples
evidence
  • reference
    pubchem.aid:1345199
    evidence type
    DATABASE_ASSERTION
    notes
    PubChem BioAssay AID 1345199, deposited by NCGC; assay type Confirmatory.
call
ACTIVE
activity class
CYTOTOXIC

Explore across X-Mech

AntibioticMech (trans-aconitic acid) ↗ MediaIngredientMech (CHEBI:32806) ↗ TaxonMech: Bacillus thuringiensis serovar chinensis CT-43 (NCBITaxon:541229) ↗ PathwayMech (mibig:BGC0001809) ↗

Provenance

Source conceptSourceVersion
BGC0001809MIBIG3
CHEBI:32806CHEBI3-star

This page is generated from data/natural_products/fatty_acids/trans-aconitic-acid.yaml, which is generated from the committed inventories. Neither is edited by hand.