(3S,4S,5S,9R,10S,13R,17R)-4,10,13-trimethyl-17-[(2R,3S,5R)-3,5,6-trimethylheptan-2-yl]-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
| Internal ID | 404af6ec-11c1-4791-8806-1a57c51f47ad |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | (3S,4S,5S,9R,10S,13R,17R)-4,10,13-trimethyl-17-[(2R,3S,5R)-3,5,6-trimethylheptan-2-yl]-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| SMILES (Canonical) | CC1C2CCC3=C4CCC(C4(CCC3C2(CCC1O)C)C)C(C)C(C)CC(C)C(C)C |
| SMILES (Isomeric) | C[C@H]1[C@@H]2CCC3=C4CC[C@@H]([C@]4(CC[C@@H]3[C@]2(CC[C@@H]1O)C)C)[C@H](C)[C@@H](C)C[C@@H](C)C(C)C |
| InChI | InChI=1S/C30H52O/c1-18(2)19(3)17-20(4)21(5)24-11-12-26-23-9-10-25-22(6)28(31)14-16-30(25,8)27(23)13-15-29(24,26)7/h18-22,24-25,27-28,31H,9-17H2,1-8H3/t19-,20+,21-,22+,24-,25+,27+,28+,29-,30+/m1/s1 |
| InChI Key | CRPNTGMLFONPRR-CTRZXQQKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H52O |
| Molecular Weight | 428.70 g/mol |
| Exact Mass | 428.401816278 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 8.90 |
| There are no found synonyms. |
![2D Structure of (3S,4S,5S,9R,10S,13R,17R)-4,10,13-trimethyl-17-[(2R,3S,5R)-3,5,6-trimethylheptan-2-yl]-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/47101520-8610-11ee-8698-9d41af85b74c.jpg "2D Structure of (3S,4S,5S,9R,10S,13R,17R)-4,10,13-trimethyl-17-[(2R,3S,5R)-3,5,6-trimethylheptan-2-yl]-2,3,4,5,6,7,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol")
| 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 | 97.32% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.30% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.99% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.14% | 90.17% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 91.78% | 89.05% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.01% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.36% | 95.93% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 86.97% | 98.10% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.44% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.66% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.29% | 98.95% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 83.54% | 99.43% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.92% | 93.56% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 82.91% | 95.92% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.27% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.09% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.35% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.11% | 89.00% |
| CHEMBL4444 | P04070 | Vitamin K-dependent protein C | 80.83% | 93.89% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.24% | 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.
| There are no matching plants. |
| PubChem | 162890189 |
| LOTUS | LTS0225535 |
| wikiData | Q104968666 |