methyl (1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-11-hydroxy-9-(hydroxymethyl)-10-methoxy-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
| Internal ID | 6d5f09b5-c538-4cb2-b656-436d5b9459f9 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | methyl (1S,2R,4aS,6aR,6aS,6bR,8aR,9R,10R,11R,12aR,14bS)-11-hydroxy-9-(hydroxymethyl)-10-methoxy-1,2,6a,6b,9,12a-hexamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate |
| SMILES (Canonical) | CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CC(C(C5(C)CO)OC)O)C)C)C2C1C)C)C(=O)OC |
| SMILES (Isomeric) | C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)OC)O)C)C)[C@@H]2[C@H]1C)C)C(=O)OC |
| InChI | InChI=1S/C32H52O5/c1-19-11-14-32(27(35)37-8)16-15-30(5)21(25(32)20(19)2)9-10-24-28(3)17-22(34)26(36-7)29(4,18-33)23(28)12-13-31(24,30)6/h9,19-20,22-26,33-34H,10-18H2,1-8H3/t19-,20+,22-,23-,24-,25+,26+,28+,29+,30-,31-,32+/m1/s1 |
| InChI Key | BOBKMOVMARCKQK-OHRISXMOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C32H52O5 |
| Molecular Weight | 516.80 g/mol |
| Exact Mass | 516.38147475 g/mol |
| Topological Polar Surface Area (TPSA) | 76.00 Ų |
| XlogP | 6.00 |
| 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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.21% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.96% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.59% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.27% | 97.09% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 90.26% | 91.07% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.50% | 95.56% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.74% | 97.25% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 87.05% | 94.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.35% | 91.19% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 85.27% | 91.24% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.95% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 83.29% | 82.69% |
| CHEMBL5028 | O14672 | ADAM10 | 82.93% | 97.50% |
| CHEMBL2916 | O14746 | Telomerase reverse transcriptase | 82.86% | 90.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.44% | 98.95% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.76% | 95.50% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 81.55% | 96.90% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.43% | 100.00% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 80.16% | 97.36% |
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.
| Centella asiatica |
| PubChem | 163006994 |
| LOTUS | LTS0087533 |
| wikiData | Q104939140 |