Bruceanic acid B
| Internal ID | a05d9828-a6a4-4019-9b27-744c2133a47a |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Tetracarboxylic acids and derivatives |
| IUPAC Name | 2-(8-acetyl-3-benzoyloxy-11,12-dihydroxy-13-methoxycarbonyl-9-methyl-4-oxo-5,14-dioxatetracyclo[8.5.0.01,6.02,13]pentadecan-9-yl)acetic acid |
| SMILES (Canonical) | CC(=O)C1CC2C34COC(C3C(C(=O)O2)OC(=O)C5=CC=CC=C5)(C(C(C4C1(C)CC(=O)O)O)O)C(=O)OC |
| SMILES (Isomeric) | CC(=O)C1CC2C34COC(C3C(C(=O)O2)OC(=O)C5=CC=CC=C5)(C(C(C4C1(C)CC(=O)O)O)O)C(=O)OC |
| InChI | InChI=1S/C27H30O12/c1-12(28)14-9-15-26-11-37-27(24(35)36-3,21(32)17(31)19(26)25(14,2)10-16(29)30)20(26)18(23(34)38-15)39-22(33)13-7-5-4-6-8-13/h4-8,14-15,17-21,31-32H,9-11H2,1-3H3,(H,29,30) |
| InChI Key | WPXXXQOSXRQJOB-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C27H30O12 |
| Molecular Weight | 546.50 g/mol |
| Exact Mass | 546.17372639 g/mol |
| Topological Polar Surface Area (TPSA) | 183.00 Ų |
| XlogP | 0.70 |
| DTXSID60927749 |
| [8-Acetyl-3-(benzoyloxy)-5,6-dihydroxy-4-(methoxycarbonyl)-7-methyl-2-oxodecahydro-2H-4,9b-(epoxymethano)naphtho[1,8-bc]pyran-7-yl]acetic acid |
| 2-(8-Acetyl-3-benzoyloxy-11,12-dihydroxy-13-methoxycarbonyl-9-methyl-4-oxo-5,14-dioxatetracyclo[8.5.0.01,6.02,13]pentadecan-9-yl)acetic acid |
| 3,10-Ethano-1H,8H-furo(3,4-d)(1)benzopyran-9-acetic acid, 8-acetyl-4-(benzoyloxy)octahydro-11,12-dihydroxy-3-(methoxycarbonyl)-9-methyl-5-oxo-, (3S-(3alpha,3aalpha,4alpha,6aalpha,8alpha,9beta,10alpha,10aS*,11S*,12R*))- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 98.84% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.31% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.76% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.91% | 98.95% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 93.89% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.98% | 86.33% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.61% | 83.82% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.27% | 99.23% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.76% | 95.56% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 88.51% | 97.79% |
| CHEMBL5028 | O14672 | ADAM10 | 87.46% | 97.50% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.80% | 98.75% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.69% | 91.07% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.95% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.09% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.77% | 91.19% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 82.52% | 81.11% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.81% | 95.89% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.63% | 99.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
To see more specific details click the taxa you are interested in.
| Brucea antidysenterica |
| PubChem | 125553 |
| LOTUS | LTS0080723 |
| wikiData | Q82902407 |