(3S,8S,9S,10R,13R,14S,17S)-10,13-dimethyl-17-[(2R,5R)-6-methyl-5-propan-2-ylhept-6-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
| Internal ID | 7195dc9b-761c-416d-bbe0-1f01a4ae3076 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives |
| IUPAC Name | (3S,8S,9S,10R,13R,14S,17S)-10,13-dimethyl-17-[(2R,5R)-6-methyl-5-propan-2-ylhept-6-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| SMILES (Canonical) | CC(C)C(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)O)C)C)C(=C)C |
| SMILES (Isomeric) | C[C@H](CC[C@H](C(C)C)C(=C)C)[C@@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C |
| InChI | InChI=1S/C30H50O/c1-19(2)24(20(3)4)10-8-21(5)26-12-13-27-25-11-9-22-18-23(31)14-16-29(22,6)28(25)15-17-30(26,27)7/h9,20-21,23-28,31H,1,8,10-18H2,2-7H3/t21-,23+,24+,25+,26+,27+,28+,29+,30-/m1/s1 |
| InChI Key | DGSFHNTYGAUZML-YJSQRPAZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C30H50O |
| Molecular Weight | 426.70 g/mol |
| Exact Mass | 426.386166214 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 9.50 |
| There are no found synonyms. |
![2D Structure of (3S,8S,9S,10R,13R,14S,17S)-10,13-dimethyl-17-[(2R,5R)-6-methyl-5-propan-2-ylhept-6-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/0a141730-85bf-11ee-a61f-fd3974ef5cb9.jpg "2D Structure of (3S,8S,9S,10R,13R,14S,17S)-10,13-dimethyl-17-[(2R,5R)-6-methyl-5-propan-2-ylhept-6-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.00% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.50% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.90% | 98.95% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.14% | 95.93% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.24% | 90.17% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 92.24% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.99% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.70% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.95% | 94.45% |
| CHEMBL1871 | P10275 | Androgen Receptor | 87.23% | 96.43% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.84% | 93.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.78% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.98% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.97% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.91% | 82.69% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.57% | 100.00% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.17% | 93.04% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 80.00% | 98.10% |
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.
| Nervilia plicata |
| PubChem | 162888600 |
| LOTUS | LTS0205710 |
| wikiData | Q104979201 |