(3beta,5alpha,6alpha)-Cholest-8-ene-3,6-diol
| Internal ID | cb7805c3-5f88-407d-889b-5c74d335c729 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives |
| IUPAC Name | 10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol |
| SMILES (Canonical) | CC(C)CCCC(C)C1CCC2C1(CCC3=C2CC(C4C3(CCC(C4)O)C)O)C |
| SMILES (Isomeric) | CC(C)CCCC(C)C1CCC2C1(CCC3=C2CC(C4C3(CCC(C4)O)C)O)C |
| InChI | InChI=1S/C27H46O2/c1-17(2)7-6-8-18(3)21-9-10-22-20-16-25(29)24-15-19(28)11-13-27(24,5)23(20)12-14-26(21,22)4/h17-19,21-22,24-25,28-29H,6-16H2,1-5H3 |
| InChI Key | MPCLLXXLNXORCU-UHFFFAOYSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C27H46O2 |
| Molecular Weight | 402.70 g/mol |
| Exact Mass | 402.349780706 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 6.80 |
| Peniocerol |
| 10,13-dimethyl-17-(6-methylheptan-2-yl)-2,3,4,5,6,7,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol |
| 570-92-3 |
| CHEBI:192017 |
| 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 | 97.80% | 96.09% |
| CHEMBL238 | Q01959 | Dopamine transporter | 94.68% | 95.88% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 94.34% | 97.09% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 94.14% | 85.31% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.42% | 95.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.04% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 92.97% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.81% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.71% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.49% | 94.45% |
| CHEMBL233 | P35372 | Mu opioid receptor | 89.36% | 97.93% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 88.52% | 95.58% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 88.47% | 97.79% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.43% | 90.71% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.30% | 82.69% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 87.14% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.05% | 95.89% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 86.66% | 96.38% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.58% | 93.56% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 85.57% | 92.86% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 85.22% | 98.10% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.18% | 100.00% |
| CHEMBL236 | P41143 | Delta opioid receptor | 84.65% | 99.35% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 84.62% | 95.89% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 84.57% | 89.05% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.44% | 96.43% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 82.78% | 92.88% |
| CHEMBL4444 | P04070 | Vitamin K-dependent protein C | 82.58% | 93.89% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 81.84% | 97.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.57% | 100.00% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 81.49% | 95.00% |
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.
| Myrtillocactus geometrizans |
| Peniocereus greggii |
| PubChem | 12314054 |
| LOTUS | LTS0045318 |
| wikiData | Q105169348 |