Cholestanol acetate
| Internal ID | a908a7a7-99ed-42df-ae77-0d6754b99f43 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives |
| IUPAC Name | [(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate |
| SMILES (Canonical) | CC(C)CCCC(C)C1CCC2C1(CCC3C2CCC4C3(CCC(C4)OC(=O)C)C)C |
| SMILES (Isomeric) | C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)OC(=O)C)C)C |
| InChI | InChI=1S/C29H50O2/c1-19(2)8-7-9-20(3)25-12-13-26-24-11-10-22-18-23(31-21(4)30)14-16-28(22,5)27(24)15-17-29(25,26)6/h19-20,22-27H,7-18H2,1-6H3/t20-,22+,23+,24+,25-,26+,27+,28+,29-/m1/s1 |
| InChI Key | PHLIUSDPFOUISN-SPTWOZHASA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C29H50O2 |
| Molecular Weight | 430.70 g/mol |
| Exact Mass | 430.381080833 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 9.90 |
| 5alpha-Cholestan-3beta-ol, acetate |
| [(3S,5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate |
| Cholestan-3-yl acetate # |
| 1255-88-5 |
| 5.alpha.-Cholestan-3.beta.-ol, acetate |
| Cholestan-3-ol, acetate, (3.beta.,5.alpha.)- |
| Cholestan-3.beta.-yl acetate |
| SCHEMBL4739362 |
| 3beta-Acetoxy-5alpha-cholestane |
| PHLIUSDPFOUISN-SPTWOZHASA-N |
| There are more than 10 synonyms. If you wish to see them all click here. |
| 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 | 98.70% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 97.65% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.56% | 97.25% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 94.36% | 98.10% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 93.97% | 85.31% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 93.73% | 95.89% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.47% | 91.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 93.27% | 82.69% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 90.83% | 96.38% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.16% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 89.83% | 91.19% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 88.19% | 97.79% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.81% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.73% | 98.95% |
| CHEMBL3921 | Q9Y251 | Heparanase | 87.64% | 94.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.39% | 100.00% |
| CHEMBL236 | P41143 | Delta opioid receptor | 86.23% | 99.35% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 84.77% | 98.05% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.43% | 93.56% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.27% | 96.95% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 84.17% | 97.29% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 84.03% | 97.50% |
| CHEMBL233 | P35372 | Mu opioid receptor | 83.62% | 97.93% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 83.00% | 89.05% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.87% | 96.47% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.76% | 94.33% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 82.62% | 95.71% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 82.42% | 96.77% |
| CHEMBL2782 | P35610 | Acyl coenzyme A:cholesterol acyltransferase 1 | 82.00% | 91.65% |
| CHEMBL2514 | O95665 | Neurotensin receptor 2 | 81.38% | 100.00% |
| CHEMBL2534 | O15530 | 3-phosphoinositide dependent protein kinase-1 | 80.81% | 95.36% |
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.
| Dioscorea polystachya |
| Zea mays |
| PubChem | 13089874 |
| LOTUS | LTS0157338 |
| wikiData | Q105209044 |