methyl (1R,2R,4aS,6aS,6bR,10S,12aR)-10-acetyloxy-9,9-bis(acetyloxymethyl)-1-hydroxy-1,2,6a,6b,12a-pentamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
| Internal ID | 26b419cb-fd51-4bc5-9e94-fcfa3b71ca5c |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | methyl (1R,2R,4aS,6aS,6bR,10S,12aR)-10-acetyloxy-9,9-bis(acetyloxymethyl)-1-hydroxy-1,2,6a,6b,12a-pentamethyl-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(COC(=O)C)COC(=O)C)OC(=O)C)C)C)C2C1(C)O)C)C(=O)OC |
| SMILES (Isomeric) | C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CCC4[C@]3(CCC5[C@@]4(CC[C@@H](C5(COC(=O)C)COC(=O)C)OC(=O)C)C)C)C2[C@]1(C)O)C)C(=O)OC |
| InChI | InChI=1S/C37H56O9/c1-22-12-17-36(31(41)43-9)19-18-33(6)26(30(36)35(22,8)42)10-11-27-32(5)15-14-29(46-25(4)40)37(20-44-23(2)38,21-45-24(3)39)28(32)13-16-34(27,33)7/h10,22,27-30,42H,11-21H2,1-9H3/t22-,27?,28?,29+,30?,32-,33-,34-,35-,36+/m1/s1 |
| InChI Key | FBMMTTJGBPWEQH-FPILEQGASA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C37H56O9 |
| Molecular Weight | 644.80 g/mol |
| Exact Mass | 644.39243336 g/mol |
| Topological Polar Surface Area (TPSA) | 125.00 Ų |
| XlogP | 5.50 |
| There are no found synonyms. |
| 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 | 98.53% | 96.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 96.46% | 82.69% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.51% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.36% | 94.45% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 91.49% | 95.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.27% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.16% | 95.56% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 89.11% | 91.65% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 89.05% | 96.77% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.75% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.47% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.81% | 91.19% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.17% | 95.50% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.81% | 91.07% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.98% | 96.90% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.60% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 81.88% | 97.50% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.15% | 94.33% |
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.
| Alibertia edulis |
| PubChem | 162931971 |
| LOTUS | LTS0152460 |
| wikiData | Q104992735 |