methyl (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-13-oxo-1,2,3,4,5,6,6a,7,8,8a,10,11,12,14b-tetradecahydropicene-4a-carboxylate
| Internal ID | 8a878b7e-4a5c-44a6-b7ee-37821c47a11d |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | methyl (1S,2R,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bS)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-13-oxo-1,2,3,4,5,6,6a,7,8,8a,10,11,12,14b-tetradecahydropicene-4a-carboxylate |
| SMILES (Canonical) | CC1CCC2(CCC3(C(=CC(=O)C4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1C)C)C(=O)OC |
| SMILES (Isomeric) | C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC(=O)[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)[C@@H]2[C@H]1C)C)C(=O)OC |
| InChI | InChI=1S/C31H48O4/c1-18-9-14-31(26(34)35-8)16-15-29(6)20(24(31)19(18)2)17-21(32)25-28(5)12-11-23(33)27(3,4)22(28)10-13-30(25,29)7/h17-19,22-25,33H,9-16H2,1-8H3/t18-,19+,22+,23+,24+,25-,28+,29-,30-,31+/m1/s1 |
| InChI Key | SCDFHIKTAWIANR-QLTLHDMSSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C31H48O4 |
| Molecular Weight | 484.70 g/mol |
| Exact Mass | 484.35526001 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 6.60 |
| BDBM50058821 |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.73% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.38% | 96.09% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 94.24% | 85.30% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.36% | 98.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 91.61% | 82.69% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.46% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.16% | 94.45% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 90.00% | 94.78% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.73% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.83% | 97.09% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.24% | 93.03% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.36% | 90.17% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.15% | 95.89% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 81.68% | 91.07% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.65% | 94.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.80% | 97.14% |
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.
| Polylepis australis |
| PubChem | 10552895 |
| LOTUS | LTS0125264 |
| wikiData | Q105250038 |