(3beta,5alpha,7alpha)-3,7-Dihydroxyandrostan-17-one
| Internal ID | 17b077a6-9709-4ebe-829c-cdcf9beeb394 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Androstane steroids > Androgens and derivatives |
| IUPAC Name | (3S,5R,7R,8R,9S,10S,13S,14S)-3,7-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one |
| SMILES (Canonical) | CC12CCC(CC1CC(C3C2CCC4(C3CCC4=O)C)O)O |
| SMILES (Isomeric) | C[C@]12CC[C@@H](C[C@@H]1C[C@H]([C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)O)O |
| InChI | InChI=1S/C19H30O3/c1-18-7-5-12(20)9-11(18)10-15(21)17-13-3-4-16(22)19(13,2)8-6-14(17)18/h11-15,17,20-21H,3-10H2,1-2H3/t11-,12+,13+,14+,15-,17+,18+,19+/m1/s1 |
| InChI Key | VFPMCLQMAUVEHD-KMQZSKAMSA-N |
| Popularity | 2 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 | 2.30 |
| Atomic LogP (AlogP) | 2.93 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| VB5FN8PDH4 |
| 7alpha-hydroxyepiandrosterone |
| (3beta,5alpha,7alpha)-3,7-dihydroxyandrostan-17-one |
| UNII-VB5FN8PDH4 |
| 7alpha-hydroxyisoandrosterone |
| 7alpha-Hydroxy-epi-androsterone |
| CHEBI:85816 |
| 3beta,7alpha-dihydroxy-5alpha-androstan-17-one |
| 25848-68-4 |
| Androstan-17-one, 3,7-dihydroxy-, (3beta,5alpha,7alpha)- |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9970 | 99.70% |
| Caco-2 | + | 0.5886 | 58.86% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7730 | 77.30% |
| OATP2B1 inhibitior | - | 0.8644 | 86.44% |
| OATP1B1 inhibitior | + | 0.9235 | 92.35% |
| OATP1B3 inhibitior | + | 0.9778 | 97.78% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | + | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.5818 | 58.18% |
| P-glycoprotein inhibitior | - | 0.8098 | 80.98% |
| P-glycoprotein substrate | - | 0.7472 | 74.72% |
| CYP3A4 substrate | + | 0.7025 | 70.25% |
| 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 | - | 0.8505 | 85.05% |
| CYP inhibitory promiscuity | - | 0.9540 | 95.40% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5497 | 54.97% |
| Eye corrosion | - | 0.9934 | 99.34% |
| Eye irritation | - | 0.9201 | 92.01% |
| Skin irritation | + | 0.6652 | 66.52% |
| Skin corrosion | - | 0.9138 | 91.38% |
| Ames mutagenesis | - | 0.7007 | 70.07% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7444 | 74.44% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | + | 0.6091 | 60.91% |
| skin sensitisation | - | 0.7258 | 72.58% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.6241 | 62.41% |
| Acute Oral Toxicity (c) | III | 0.6629 | 66.29% |
| Estrogen receptor binding | + | 0.8212 | 82.12% |
| Androgen receptor binding | + | 0.7001 | 70.01% |
| Thyroid receptor binding | + | 0.7182 | 71.82% |
| Glucocorticoid receptor binding | + | 0.9220 | 92.20% |
| Aromatase binding | + | 0.7074 | 70.74% |
| PPAR gamma | - | 0.7070 | 70.70% |
| Honey bee toxicity | - | 0.8710 | 87.10% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.89% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.66% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.52% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.11% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 91.05% | 96.43% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 90.63% | 85.14% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 90.62% | 93.04% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.96% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.68% | 95.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.51% | 90.71% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.96% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.72% | 97.09% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 83.66% | 91.76% |
| CHEMBL4394 | Q9NYA1 | Sphingosine kinase 1 | 82.83% | 96.03% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 82.18% | 95.38% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 81.84% | 82.69% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.81% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.62% | 94.75% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.88% | 93.03% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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