trans-aconitic acid
CHEBI:32806 EXACT SEEDED cytotoxicenzyme inhibitor
The trans-isomer of aconitic acid.
Structure
| Standard InChIKey | GTZCVFVGUGFEME-HNQUOIGGSA-N |
|---|---|
| SMILES | C(/C(=C\C(=O)O)/C(=O)O)C(=O)O |
| Stereochemistry | fully defined |
| Cross-references | pubchem: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.
| Taxon | Basis | Cluster | Evidence |
|---|---|---|---|
| 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.
| Taxon | Source | Reference |
|---|---|---|
| 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
| Accession | Host | Locus evidence | Genome |
|---|---|---|---|
| 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.
Bioactivities 25
| Assay | Result | Reference |
|---|---|---|
| Adrenergic beta2 receptor (ADRB2) small molecule agonists, cell-based qHTS assay: Summary | 10.5909 uM | pubchem.aid:2061107 |
| Adrenergic beta2 receptor (ADRB2) small molecule agonists, cell-based qHTS assay: Summary | 10.5909 uM | pubchem.aid:2061107 |
| Cytochrome P450 Family 1 Subfamily A Member 2 (CYP1A2) small molecule antagonists: luciferase reporter qHTS assay | 27.5404 uM | pubchem.aid:1671199 |
| Cytochrome P450 Family 1 Subfamily A Member 2 (CYP1A2) small molecule antagonists: luciferase reporter qHTS assay | 27.5404 uM | pubchem.aid:1671199 |
| Cytochrome P450 family 2 subfamily D member 6 (CYP2D6) small molecule antagonists: luciferase cell-based qHTS assay | 38.9018 uM | pubchem.aid:1645840 |
| Cytochrome P450 family 3 subfamily A member 7 (CYP3A7) small molecule antagonists: luciferase cell-based qHTS assay | 10.964 uM | pubchem.aid:1963596 |
| Cytochrome P450 family 3 subfamily A member 7 (CYP3A7) small molecule antagonists: luciferase cell-based qHTS assay | 10.964 uM | pubchem.aid:1963596 |
| Primary qHTS for Inhibitors of N-terminal methyltransferase 1 (NTMT1): MTaseGlo Assay | 0.3981 uM | pubchem.aid:1645870 |
| Primary qHTS for Inhibitors of N-terminal methyltransferase 1 (NTMT1): MTaseGlo Assay | 0.3981 uM | pubchem.aid:1645870 |
| Primary qHTS for inhibitors of nuclear receptor binding SET domain protein 2 (NSD2) in an isogenic RCH-ACV NSD2 p.E1099K mutant (9B) | 26.6086 uM | pubchem.aid:1645876 |
| Primary qHTS for inhibitors of nuclear receptor binding SET domain protein 2 (NSD2) in an isogenic RCH-ACV NSD2 p.E1099K mutant (9B) | 26.6086 uM | pubchem.aid:1645876 |
| Validation qHTS for agonist of cAMP-regulated guanine nucleotide exchange factor 3 (EPAC1) | 112.202 uM | pubchem.aid:1645883 |
| Validation qHTS for agonist of cAMP-regulated guanine nucleotide exchange factor 3 (EPAC1) | 112.202 uM | pubchem.aid:1645883 |
| qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor | 5.0119 uM | pubchem.aid:926 |
| qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293 | 5.0119 uM | pubchem.aid:938 |
| qHTS Assay for Identifying Compounds that block Entry of Ebola Virus, Screen 2 blue channel | EC50 10 uM | pubchem.aid:1117304 |
| qHTS Assay for Identifying Compounds that block Entry of Ebola Virus, Screen 2 green channel | EC50 0.631 uM | pubchem.aid:1117298 |
| qHTS Assay for Identifying Compounds that block Entry of Ebola Virus: Screen 2, blue channel | EC50 10 uM | pubchem.aid:1117314 |
| qHTS Assay for Identifying Compounds that block Entry of Ebola Virus: Screen 2, green channel | EC50 0.630957 uM | pubchem.aid:1117310 |
| qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia | 12.5594 uM | pubchem.aid:2451 |
| qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E) | 39.8107 uM | pubchem.aid:2147 |
| qHTS assay for small molecule agonists of the p53 signaling pathway | 0.266 uM | pubchem.aid:651631 |
| qHTS assay to identify small molecule agonists of the vitamin D receptor (VDR) signaling pathway - cell viability counter screen | 10.5901 uM | pubchem.aid:743224 |
| qHTS assay to identify small molecule antagonists of the sonic hedgehog signaling (Shh) pathway | 4.7308 uM | pubchem.aid:1259369 |
| Drug repurposing screens with cells derived from glioblastoma tumor samples | ACTIVE | pubchem.aid:1345199 |
Provenance
| Source concept | Source | Version |
|---|---|---|
| BGC0001809 | MIBIG | 3 |
| CHEBI:32806 | CHEBI | 3-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.