Benthamic acid methyl ester
| Internal ID | 95ffdcd9-bd16-466c-aacd-3f8c41d844c9 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | methyl 1,10-dihydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| SMILES (Canonical) | CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1(C)O)C)C(=O)OC |
| SMILES (Isomeric) | CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1(C)O)C)C(=O)OC |
| InChI | InChI=1S/C31H50O4/c1-19-11-16-31(25(33)35-8)18-17-28(5)20(24(31)30(19,7)34)9-10-22-27(4)14-13-23(32)26(2,3)21(27)12-15-29(22,28)6/h9,19,21-24,32,34H,10-18H2,1-8H3 |
| InChI Key | KVKFKYPXEAKDHI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C31H50O4 |
| Molecular Weight | 486.70 g/mol |
| Exact Mass | 486.37091007 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 6.30 |
| Randialic acid A, methyl ester |
| KVKFKYPXEAKDHI-UHFFFAOYSA-N |
| Methyl 3,19-dihydroxyurs-12-en-28-oate # |
| Urs-12-en-28-oic acid, 3.beta.,19-dihydroxy-, methyl ester |
| Urs-12-en-28-oic acid, 3,19-dihydroxy-, methyl ester, (3.beta.)- |
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.75% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.19% | 91.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 92.00% | 82.69% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.56% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.43% | 95.56% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 87.59% | 96.77% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.09% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.67% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.28% | 94.45% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.54% | 91.07% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.89% | 93.03% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.91% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.66% | 100.00% |
| CHEMBL5028 | O14672 | ADAM10 | 80.60% | 97.50% |
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.
| Arbutus unedo |
| Hedyotis lawsoniae |
| Myrianthus serratus |
| PubChem | 601647 |
| LOTUS | LTS0062667 |
| wikiData | Q105146568 |