(3S,4R,6S)-6-[(3R,5R,9R,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptane-2,3,4-triol
| Internal ID | 00497d00-63e6-4e7c-af2b-ef3baffef1e2 |
| Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
| IUPAC Name | (3S,4R,6S)-6-[(3R,5R,9R,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptane-2,3,4-triol |
| SMILES (Canonical) | CC(CC(C(C(C)(C)O)O)O)C1CCC2(C1(CCC3C2=CCC4C3(CCC(C4(C)C)O)C)C)C |
| SMILES (Isomeric) | C[C@@H](C[C@H]([C@@H](C(C)(C)O)O)O)[C@@H]1CC[C@]2([C@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@H](C4(C)C)O)C)C)C |
| InChI | InChI=1S/C30H52O4/c1-18(17-22(31)25(33)27(4,5)34)19-11-15-30(8)21-9-10-23-26(2,3)24(32)13-14-28(23,6)20(21)12-16-29(19,30)7/h9,18-20,22-25,31-34H,10-17H2,1-8H3/t18-,19-,20-,22+,23-,24+,25-,28+,29-,30+/m0/s1 |
| InChI Key | MVWLZBQPRMCRKT-MIMKIQIFSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H52O4 |
| Molecular Weight | 476.70 g/mol |
| Exact Mass | 476.38656014 g/mol |
| Topological Polar Surface Area (TPSA) | 80.90 Ų |
| XlogP | 5.80 |
| There are no found synonyms. |
![2D Structure of (3S,4R,6S)-6-[(3R,5R,9R,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptane-2,3,4-triol](https://plantaedb.com/storage/docs/compounds/2023/11/9ddad760-8626-11ee-81c0-07c12c6a4acf.jpg "2D Structure of (3S,4R,6S)-6-[(3R,5R,9R,10R,13S,14S,17S)-3-hydroxy-4,4,10,13,14-pentamethyl-2,3,5,6,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylheptane-2,3,4-triol")
| 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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.86% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.52% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.89% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.66% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.35% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.46% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.26% | 95.89% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 88.16% | 95.93% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.12% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.27% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.14% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.22% | 93.56% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 82.88% | 98.05% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 82.38% | 90.24% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.00% | 95.56% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 81.12% | 99.43% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 80.83% | 85.31% |
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.
| Aphanamixis polystachya |
| Cedrela fissilis |
| Chisocheton cumingianus subsp. balansae |
| Picrasma javanica |
| PubChem | 21638425 |
| LOTUS | LTS0105144 |
| wikiData | Q104398804 |