[(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
Internal ID | 9b1f72cf-90e4-4466-99b2-2a088948ed6a |
Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid esters |
IUPAC Name | [(3S,8S,9S,10R,13R,14S,17R)-17-[(2R,5S)-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate |
SMILES (Canonical) | CC(C)C(C)CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C)C)C |
SMILES (Isomeric) | C[C@H](CC[C@H](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)OC(=O)C)C)C |
InChI | InChI=1S/C30H50O2/c1-19(2)20(3)8-9-21(4)26-12-13-27-25-11-10-23-18-24(32-22(5)31)14-16-29(23,6)28(25)15-17-30(26,27)7/h10,19-21,24-28H,8-9,11-18H2,1-7H3/t20-,21+,24-,25-,26+,27-,28-,29-,30+/m0/s1 |
InChI Key | JOBAYBRAHVTSSW-VDJOWXGMSA-N |
Popularity | 0 references in papers |
Molecular Formula | C30H50O2 |
Molecular Weight | 442.70 g/mol |
Exact Mass | 442.381080833 g/mol |
Topological Polar Surface Area (TPSA) | 26.30 Ų |
XlogP | 9.40 |
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 |
---|---|---|---|---|
CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.90% | 96.09% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.02% | 97.25% |
CHEMBL2581 | P07339 | Cathepsin D | 95.51% | 98.95% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.40% | 94.45% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.74% | 91.11% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 93.59% | 95.89% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.65% | 100.00% |
CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.30% | 93.56% |
CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 84.81% | 94.08% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.90% | 100.00% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.27% | 97.09% |
CHEMBL5028 | O14672 | ADAM10 | 81.84% | 97.50% |
CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 81.73% | 94.62% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 81.53% | 95.93% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.22% | 91.19% |
CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.01% | 93.04% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.58% | 95.89% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.20% | 89.00% |
PubChem | 13019958 |
LOTUS | LTS0243478 |
wikiData | Q105132226 |