methyl (1S,2R,4aS,6aR,6aS,6bR,8R,8aR,9R,10R,11R,12aR,14bS)-8,11-dihydroxy-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 | 44f0a500-7618-4b31-9a55-3c453d77b130 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | methyl (1S,2R,4aS,6aR,6aS,6bR,8R,8aR,9R,10R,11R,12aR,14bS)-8,11-dihydroxy-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(CC(C5C4(CC(C(C5(C)CO)OC)O)C)O)C)C2C1C)C)C(=O)OC |
| SMILES (Isomeric) | C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(C[C@H]([C@@H]5[C@@]4(C[C@H]([C@@H]([C@@]5(C)CO)OC)O)C)O)C)[C@@H]2[C@H]1C)C)C(=O)OC |
| InChI | InChI=1S/C32H52O6/c1-18-11-12-32(27(36)38-8)14-13-30(5)20(24(32)19(18)2)9-10-23-28(3)15-22(35)26(37-7)29(4,17-33)25(28)21(34)16-31(23,30)6/h9,18-19,21-26,33-35H,10-17H2,1-8H3/t18-,19+,21-,22-,23-,24+,25-,26+,28-,29+,30-,31-,32+/m1/s1 |
| InChI Key | KGOFXTUWAUPMBJ-HKYQCHJOSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C32H52O6 |
| Molecular Weight | 532.80 g/mol |
| Exact Mass | 532.37638937 g/mol |
| Topological Polar Surface Area (TPSA) | 96.20 Ų |
| XlogP | 4.70 |
| 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 | 97.98% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.09% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.26% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.02% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.59% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.79% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.50% | 95.56% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.77% | 91.07% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 84.48% | 94.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.54% | 95.89% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.31% | 91.24% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.87% | 91.19% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.58% | 100.00% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 82.12% | 93.03% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 81.59% | 86.92% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.00% | 82.69% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.87% | 86.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.73% | 97.14% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.33% | 95.50% |
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.
| Centella asiatica |
| PubChem | 163017356 |
| LOTUS | LTS0190903 |
| wikiData | Q105140873 |