Cholest-4-ene-3,24-dione
| Internal ID | 0c084933-2646-4509-97e5-91f2e709f672 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives |
| IUPAC Name | (8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-6-methyl-5-oxoheptan-2-yl]-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one |
| SMILES (Canonical) | CC(C)C(=O)CCC(C)C1CCC2C1(CCC3C2CCC4=CC(=O)CCC34C)C |
| SMILES (Isomeric) | C[C@H](CCC(=O)C(C)C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C |
| InChI | InChI=1S/C27H42O2/c1-17(2)25(29)11-6-18(3)22-9-10-23-21-8-7-19-16-20(28)12-14-26(19,4)24(21)13-15-27(22,23)5/h16-18,21-24H,6-15H2,1-5H3/t18-,21+,22-,23+,24+,26+,27-/m1/s1 |
| InChI Key | KIBXNCRGVPVXQK-REEZCCHISA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C27H42O2 |
| Molecular Weight | 398.60 g/mol |
| Exact Mass | 398.318480578 g/mol |
| Topological Polar Surface Area (TPSA) | 34.10 Ų |
| XlogP | 6.60 |
| Atomic LogP (AlogP) | 6.78 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| SCHEMBL17006944 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.6021 | 60.21% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.7238 | 72.38% |
| OATP2B1 inhibitior | - | 0.8701 | 87.01% |
| OATP1B1 inhibitior | + | 0.8609 | 86.09% |
| OATP1B3 inhibitior | + | 0.9206 | 92.06% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | + | 0.6000 | 60.00% |
| BSEP inhibitior | + | 0.9059 | 90.59% |
| P-glycoprotein inhibitior | + | 0.7843 | 78.43% |
| P-glycoprotein substrate | - | 0.7344 | 73.44% |
| CYP3A4 substrate | + | 0.7606 | 76.06% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8713 | 87.13% |
| CYP3A4 inhibition | - | 0.8736 | 87.36% |
| CYP2C9 inhibition | - | 0.8794 | 87.94% |
| CYP2C19 inhibition | - | 0.6316 | 63.16% |
| CYP2D6 inhibition | - | 0.9576 | 95.76% |
| CYP1A2 inhibition | - | 0.9225 | 92.25% |
| CYP2C8 inhibition | - | 0.8828 | 88.28% |
| CYP inhibitory promiscuity | - | 0.6432 | 64.32% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5332 | 53.32% |
| Eye corrosion | - | 0.9897 | 98.97% |
| Eye irritation | - | 0.9715 | 97.15% |
| Skin irritation | + | 0.5431 | 54.31% |
| Skin corrosion | - | 0.9657 | 96.57% |
| Ames mutagenesis | - | 0.9200 | 92.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | + | 0.5419 | 54.19% |
| skin sensitisation | + | 0.7194 | 71.94% |
| Respiratory toxicity | + | 0.9667 | 96.67% |
| Reproductive toxicity | + | 0.9000 | 90.00% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | - | 0.9242 | 92.42% |
| Acute Oral Toxicity (c) | III | 0.8130 | 81.30% |
| Estrogen receptor binding | + | 0.7922 | 79.22% |
| Androgen receptor binding | + | 0.8706 | 87.06% |
| Thyroid receptor binding | + | 0.6401 | 64.01% |
| Glucocorticoid receptor binding | + | 0.8908 | 89.08% |
| Aromatase binding | + | 0.5784 | 57.84% |
| PPAR gamma | + | 0.6841 | 68.41% |
| Honey bee toxicity | - | 0.7817 | 78.17% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9937 | 99.37% |
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 | 98.63% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.38% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.24% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 95.96% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 93.52% | 96.43% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.44% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.46% | 94.45% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 90.57% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.59% | 97.09% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 88.87% | 90.71% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.67% | 90.17% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 87.38% | 94.78% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.88% | 95.56% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.13% | 82.69% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 86.03% | 85.30% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.72% | 92.62% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.56% | 93.04% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 84.45% | 91.19% |
| CHEMBL1940 | Q13936 | Voltage-gated L-type calcium channel alpha-1C subunit | 84.02% | 86.00% |
| CHEMBL4581 | P52732 | Kinesin-like protein 1 | 83.07% | 93.18% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 80.54% | 89.05% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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