5alphaCholest-7-ene-3betaol-6-one
| Internal ID | 3143e675-0242-4395-92f2-17868d1c682f |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives |
| IUPAC Name | (3S,5S,9R,10R,13R,14R,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C27H44O2/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/h16-19,21-24,28H,6-15H2,1-5H3/t18-,19+,21-,22+,23+,24-,26-,27-/m1/s1 |
| InChI Key | AVFLDWQHIWZEHL-DYRJEOCBSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C27H44O2 |
| Molecular Weight | 400.60 g/mol |
| Exact Mass | 400.334130642 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 7.20 |
| Atomic LogP (AlogP) | 6.57 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| 3-Hydroxycholest-7-en-6-one # |
| AVFLDWQHIWZEHL-DYRJEOCBSA-N |
| 5.alpha.-Cholest-7-ene-3.beta.-ol-6-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.7105 | 71.05% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.8286 | 82.86% |
| Subcellular localzation | Mitochondria | 0.7292 | 72.92% |
| OATP2B1 inhibitior | - | 0.7277 | 72.77% |
| OATP1B1 inhibitior | + | 0.8955 | 89.55% |
| OATP1B3 inhibitior | + | 0.9555 | 95.55% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | + | 0.8702 | 87.02% |
| P-glycoprotein inhibitior | - | 0.5826 | 58.26% |
| P-glycoprotein substrate | + | 0.6213 | 62.13% |
| CYP3A4 substrate | + | 0.6498 | 64.98% |
| CYP2C9 substrate | - | 0.7411 | 74.11% |
| CYP2D6 substrate | - | 0.8673 | 86.73% |
| CYP3A4 inhibition | - | 0.8603 | 86.03% |
| CYP2C9 inhibition | - | 0.9359 | 93.59% |
| CYP2C19 inhibition | - | 0.9042 | 90.42% |
| CYP2D6 inhibition | - | 0.9583 | 95.83% |
| CYP1A2 inhibition | - | 0.9516 | 95.16% |
| CYP2C8 inhibition | - | 0.9042 | 90.42% |
| CYP inhibitory promiscuity | - | 0.7919 | 79.19% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5526 | 55.26% |
| Eye corrosion | - | 0.9937 | 99.37% |
| Eye irritation | - | 0.9496 | 94.96% |
| Skin irritation | + | 0.5950 | 59.50% |
| Skin corrosion | - | 0.9690 | 96.90% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4118 | 41.18% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | + | 0.6218 | 62.18% |
| skin sensitisation | + | 0.5871 | 58.71% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.7841 | 78.41% |
| Acute Oral Toxicity (c) | III | 0.4950 | 49.50% |
| Estrogen receptor binding | + | 0.8299 | 82.99% |
| Androgen receptor binding | + | 0.5422 | 54.22% |
| Thyroid receptor binding | + | 0.7483 | 74.83% |
| Glucocorticoid receptor binding | + | 0.8015 | 80.15% |
| Aromatase binding | - | 0.5937 | 59.37% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.9159 | 91.59% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9882 | 98.82% |
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 |
|---|---|---|---|---|
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 96.31% | 82.69% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.73% | 96.09% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 95.34% | 85.31% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.00% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.83% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.18% | 90.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 92.09% | 90.71% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.00% | 95.93% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.04% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.46% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.00% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 88.78% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.71% | 95.56% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 87.39% | 95.89% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 83.95% | 95.89% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.91% | 96.43% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.84% | 100.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 82.80% | 92.88% |
| CHEMBL2553 | Q15418 | Ribosomal protein S6 kinase alpha 1 | 82.59% | 85.11% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 82.56% | 94.75% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.24% | 96.38% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.82% | 93.56% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.36% | 93.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.07% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10938235 |
| LOTUS | LTS0023707 |
| wikiData | Q104919452 |