(3S,7S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-propan-2-ylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol
| Internal ID | 6b9293f1-0063-476d-8031-e529c8c546b2 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives |
| IUPAC Name | (3S,7S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-propan-2-ylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H52O2/c1-18(2)23(19(3)4)9-8-20(5)24-10-11-25-28-26(13-15-30(24,25)7)29(6)14-12-22(31)16-21(29)17-27(28)32/h17-20,22-28,31-32H,8-16H2,1-7H3/t20-,22+,24-,25+,26+,27-,28+,29+,30-/m1/s1 |
| InChI Key | LSMJLFCKRMZBIX-NWCYDEHBSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C30H52O2 |
| Molecular Weight | 444.70 g/mol |
| Exact Mass | 444.396730897 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 8.50 |
| There are no found synonyms. |
![2D Structure of (3S,7S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-propan-2-ylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol](https://plantaedb.com/storage/docs/compounds/2023/11/e56ae7c0-854a-11ee-ade8-fd7622210515.jpg "2D Structure of (3S,7S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-propan-2-ylheptan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,7-diol")
| 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 | 97.28% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.04% | 90.17% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.97% | 95.93% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 92.69% | 90.71% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.11% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.76% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.70% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.48% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.08% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.71% | 97.25% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 86.09% | 93.04% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 84.97% | 98.10% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.22% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.99% | 95.89% |
| CHEMBL332 | P03956 | Matrix metalloproteinase-1 | 81.64% | 94.50% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.22% | 96.43% |
| CHEMBL233 | P35372 | Mu opioid receptor | 81.10% | 97.93% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 80.94% | 90.08% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.38% | 100.00% |
| CHEMBL4588 | P22894 | Matrix metalloproteinase 8 | 80.34% | 94.66% |
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 | 10741954 |
| LOTUS | LTS0102261 |
| wikiData | Q105156632 |