[(3S,4S,5S,9R,10S,13R,14R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-4,10,13-trimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
Internal ID | f7c30ee2-62c2-49d9-adc8-2be49b4620aa |
Taxonomy | Lipids and lipid-like molecules > Prenol lipids > Triterpenoids |
IUPAC Name | [(3S,4S,5S,9R,10S,13R,14R,17R)-17-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-4,10,13-trimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate |
SMILES (Canonical) | CCC(CCC(C)C1CCC2C1(CCC3C2=CCC4C3(CCC(C4C)OC(=O)C)C)C)C(C)C |
SMILES (Isomeric) | CC[C@H](CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3C2=CC[C@@H]4[C@@]3(CC[C@@H]([C@H]4C)OC(=O)C)C)C)C(C)C |
InChI | InChI=1S/C32H54O2/c1-9-24(20(2)3)11-10-21(4)26-14-15-28-25-12-13-27-22(5)30(34-23(6)33)17-19-32(27,8)29(25)16-18-31(26,28)7/h12,20-22,24,26-30H,9-11,13-19H2,1-8H3/t21-,22+,24-,26-,27+,28+,29+,30+,31-,32+/m1/s1 |
InChI Key | PGPIOJSFSMAPBR-SIFWPXJPSA-N |
Popularity | 0 references in papers |
Molecular Formula | C32H54O2 |
Molecular Weight | 470.80 g/mol |
Exact Mass | 470.412380961 g/mol |
Topological Polar Surface Area (TPSA) | 26.30 Ų |
XlogP | 10.10 |
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 | 97.95% | 96.09% |
CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.95% | 97.25% |
CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.12% | 94.45% |
CHEMBL2581 | P07339 | Cathepsin D | 95.94% | 98.95% |
CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.45% | 91.11% |
CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.33% | 90.17% |
CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.11% | 95.89% |
CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.76% | 93.56% |
CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.73% | 86.33% |
CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.84% | 82.69% |
CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.01% | 95.89% |
CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.07% | 100.00% |
CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.83% | 100.00% |
CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.84% | 97.09% |
CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 81.76% | 91.24% |
CHEMBL3922 | P50579 | Methionine aminopeptidase 2 | 81.35% | 97.28% |
CHEMBL5028 | O14672 | ADAM10 | 80.93% | 97.50% |
PubChem | 14282730 |
LOTUS | LTS0192163 |
wikiData | Q105208563 |