[(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(E,2R)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
Internal ID | b1015850-5279-4653-b92e-02b7fca70cac |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
IUPAC Name | [(3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(E,2R)-5-propan-2-ylhept-5-en-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate |
SMILES (Canonical) | CC=C(CCC(C)C1CCC2C1(CCC3C2CC=C4C3(CCC(C4)OC(=O)C)C)C)C(C)C |
SMILES (Isomeric) | C/C=C(\CC[C@@H](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)/C(C)C |
InChI | InChI=1S/C31H50O2/c1-8-23(20(2)3)10-9-21(4)27-13-14-28-26-12-11-24-19-25(33-22(5)32)15-17-30(24,6)29(26)16-18-31(27,28)7/h8,11,20-21,25-29H,9-10,12-19H2,1-7H3/b23-8+/t21-,25+,26+,27-,28+,29+,30+,31-/m1/s1 |
InChI Key | UKVGAWCNOIELAQ-QEGFVTESSA-N |
Popularity | 4 references in papers |
Molecular Formula | C31H50O2 |
Molecular Weight | 454.70 g/mol |
Exact Mass | 454.381080833 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 | 99.04% | 96.09% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.97% | 97.25% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.69% | 94.45% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.47% | 91.11% |
CHEMBL2581 | P07339 | Cathepsin D | 96.89% | 98.95% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 95.24% | 95.89% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.56% | 100.00% |
CHEMBL240 | Q12809 | HERG | 90.52% | 89.76% |
CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 89.11% | 94.62% |
CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 88.27% | 89.05% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.21% | 97.09% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.94% | 82.69% |
CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.75% | 99.17% |
CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.70% | 93.56% |
CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 84.88% | 94.08% |
CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.83% | 95.56% |
CHEMBL255 | P29275 | Adenosine A2b receptor | 84.76% | 98.59% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.62% | 86.33% |
CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.18% | 91.19% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.70% | 100.00% |
CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 83.51% | 92.62% |
CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.68% | 89.00% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.37% | 95.89% |
CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 81.25% | 94.23% |
CHEMBL226 | P30542 | Adenosine A1 receptor | 80.44% | 95.93% |
CHEMBL3837 | P07711 | Cathepsin L | 80.36% | 96.61% |
PubChem | 13322125 |
LOTUS | LTS0206061 |
wikiData | Q105274923 |