Cholesta-4,6-dien-3-one
| Internal ID | 031abf30-f39f-444b-86fa-5ca1de052215 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives |
| IUPAC Name | (8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-1,2,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-one |
| SMILES (Canonical) | CC(C)CCCC(C)C1CCC2C1(CCC3C2C=CC4=CC(=O)CCC34C)C |
| SMILES (Isomeric) | C[C@H](CCCC(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C=CC4=CC(=O)CC[C@]34C)C |
| InChI | InChI=1S/C27H42O/c1-18(2)7-6-8-19(3)23-11-12-24-22-10-9-20-17-21(28)13-15-26(20,4)25(22)14-16-27(23,24)5/h9-10,17-19,22-25H,6-8,11-16H2,1-5H3/t19-,22+,23-,24+,25+,26+,27-/m1/s1 |
| InChI Key | XIWMRKFKSRYSIJ-GYKMGIIDSA-N |
| Popularity | 84 references in papers |
| Molecular Formula | C27H42O |
| Molecular Weight | 382.60 g/mol |
| Exact Mass | 382.323565959 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 8.30 |
| Atomic LogP (AlogP) | 7.37 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| 4,6-Cholestadien-3-one |
| 566-93-8 |
| cholest-4,6-dien-3-one |
| 4,6-cholestadienone |
| 4,6-Cholestadiene-3-one |
| EINECS 209-299-4 |
| NSC 119073 |
| cholesta-4,6-diene-3-one |
| CHEMBL68121 |
| SCHEMBL1176920 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.6251 | 62.51% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5591 | 55.91% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8073 | 80.73% |
| OATP1B3 inhibitior | + | 0.9479 | 94.79% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | + | 0.9634 | 96.34% |
| P-glycoprotein inhibitior | + | 0.7314 | 73.14% |
| P-glycoprotein substrate | - | 0.5460 | 54.60% |
| CYP3A4 substrate | + | 0.7231 | 72.31% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8843 | 88.43% |
| CYP3A4 inhibition | - | 0.8867 | 88.67% |
| CYP2C9 inhibition | - | 0.8897 | 88.97% |
| CYP2C19 inhibition | - | 0.7062 | 70.62% |
| CYP2D6 inhibition | - | 0.9594 | 95.94% |
| CYP1A2 inhibition | - | 0.8927 | 89.27% |
| CYP2C8 inhibition | - | 0.8217 | 82.17% |
| CYP inhibitory promiscuity | - | 0.6104 | 61.04% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5158 | 51.58% |
| Eye corrosion | - | 0.9850 | 98.50% |
| Eye irritation | - | 0.9740 | 97.40% |
| Skin irritation | + | 0.6133 | 61.33% |
| Skin corrosion | - | 0.9711 | 97.11% |
| Ames mutagenesis | - | 0.6654 | 66.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3801 | 38.01% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | + | 0.5772 | 57.72% |
| skin sensitisation | + | 0.8120 | 81.20% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.8984 | 89.84% |
| Acute Oral Toxicity (c) | III | 0.7698 | 76.98% |
| Estrogen receptor binding | + | 0.8980 | 89.80% |
| Androgen receptor binding | + | 0.8459 | 84.59% |
| Thyroid receptor binding | + | 0.7633 | 76.33% |
| Glucocorticoid receptor binding | + | 0.8621 | 86.21% |
| Aromatase binding | + | 0.5806 | 58.06% |
| PPAR gamma | + | 0.6215 | 62.15% |
| Honey bee toxicity | - | 0.8281 | 82.81% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9926 | 99.26% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.69% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.74% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 95.56% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.16% | 94.45% |
| CHEMBL1871 | P10275 | Androgen Receptor | 95.10% | 96.43% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.26% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 93.54% | 100.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 92.66% | 90.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.18% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.90% | 82.69% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.61% | 95.56% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.81% | 95.89% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 84.86% | 93.18% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 84.47% | 93.99% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 84.35% | 85.31% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.70% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.07% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.85% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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