5alpha-Androstan-3-one, 11alpha,17beta-dihydroxy-
| Internal ID | eab8cc24-b3f4-4e07-b8eb-38d9fa3b4cfe |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Androstane steroids > Androgens and derivatives |
| IUPAC Name | (5S,8S,9S,10S,11R,13S,14S,17S)-11,17-dihydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one |
| SMILES (Canonical) | CC12CCC(=O)CC1CCC3C2C(CC4(C3CCC4O)C)O |
| SMILES (Isomeric) | C[C@]12CCC(=O)C[C@@H]1CC[C@@H]3[C@@H]2[C@@H](C[C@]4([C@H]3CC[C@@H]4O)C)O |
| InChI | InChI=1S/C19H30O3/c1-18-8-7-12(20)9-11(18)3-4-13-14-5-6-16(22)19(14,2)10-15(21)17(13)18/h11,13-17,21-22H,3-10H2,1-2H3/t11-,13-,14-,15+,16-,17+,18-,19-/m0/s1 |
| InChI Key | WARJRVLSUJRZKT-MBLYQLFDSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H30O3 |
| Molecular Weight | 306.40 g/mol |
| Exact Mass | 306.21949481 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 2.93 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| Androstan-3-one, 11,17-dihydroxy-, (5.alpha.,11.alpha.,17.beta.)- |
| 11,17-Dihydroxyandrostan-3-one # |
| SCHEMBL11688599 |
| WARJRVLSUJRZKT-MBLYQLFDSA-N |
| 11alpha,17beta-Dihydroxy-5alpha-androstan-3-one |
| 25788-56-1 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9970 | 99.70% |
| Caco-2 | + | 0.5344 | 53.44% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7730 | 77.30% |
| OATP2B1 inhibitior | - | 0.8679 | 86.79% |
| OATP1B1 inhibitior | + | 0.9172 | 91.72% |
| OATP1B3 inhibitior | + | 0.9778 | 97.78% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | + | 0.6750 | 67.50% |
| BSEP inhibitior | + | 0.5937 | 59.37% |
| P-glycoprotein inhibitior | - | 0.7178 | 71.78% |
| P-glycoprotein substrate | - | 0.6329 | 63.29% |
| CYP3A4 substrate | + | 0.7163 | 71.63% |
| CYP2C9 substrate | - | 0.5308 | 53.08% |
| CYP2D6 substrate | - | 0.7538 | 75.38% |
| CYP3A4 inhibition | - | 0.8449 | 84.49% |
| CYP2C9 inhibition | - | 0.9089 | 90.89% |
| CYP2C19 inhibition | - | 0.9656 | 96.56% |
| CYP2D6 inhibition | - | 0.9709 | 97.09% |
| CYP1A2 inhibition | - | 0.7735 | 77.35% |
| CYP2C8 inhibition | - | 0.8560 | 85.60% |
| CYP inhibitory promiscuity | - | 0.9540 | 95.40% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5497 | 54.97% |
| Eye corrosion | - | 0.9934 | 99.34% |
| Eye irritation | - | 0.9272 | 92.72% |
| Skin irritation | + | 0.6652 | 66.52% |
| Skin corrosion | - | 0.9138 | 91.38% |
| Ames mutagenesis | - | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7885 | 78.85% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | - | 0.7258 | 72.58% |
| Respiratory toxicity | + | 0.8667 | 86.67% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.7426 | 74.26% |
| Acute Oral Toxicity (c) | III | 0.6629 | 66.29% |
| Estrogen receptor binding | + | 0.8420 | 84.20% |
| Androgen receptor binding | + | 0.7750 | 77.50% |
| Thyroid receptor binding | + | 0.8054 | 80.54% |
| Glucocorticoid receptor binding | + | 0.8151 | 81.51% |
| Aromatase binding | + | 0.8436 | 84.36% |
| PPAR gamma | - | 0.6848 | 68.48% |
| Honey bee toxicity | - | 0.8604 | 86.04% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9647 | 96.47% |
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 | 96.51% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 93.68% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.33% | 91.11% |
| CHEMBL1871 | P10275 | Androgen Receptor | 92.35% | 96.43% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.16% | 95.56% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 91.19% | 96.38% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.88% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.49% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.28% | 97.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.66% | 94.45% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.54% | 92.94% |
| CHEMBL204 | P00734 | Thrombin | 82.87% | 96.01% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 82.31% | 97.05% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.99% | 93.03% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.56% | 82.69% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.35% | 95.89% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.02% | 90.71% |
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compound!
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