Androstan-6-one, 3,17-dihydroxy-, (3alpha,5alpha,17beta)-
| Internal ID | 57fd3252-31e6-45d7-9f86-cf09caf8e853 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Androstane steroids > Androgens and derivatives |
| IUPAC Name | (3R,5S,8R,9S,10R,13S,14S,17S)-3,17-dihydroxy-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one |
| SMILES (Canonical) | CC12CCC3C(C1CCC2O)CC(=O)C4C3(CCC(C4)O)C |
| SMILES (Isomeric) | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CC(=O)[C@@H]4[C@@]3(CC[C@H](C4)O)C |
| InChI | InChI=1S/C19H30O3/c1-18-7-5-11(20)9-15(18)16(21)10-12-13-3-4-17(22)19(13,2)8-6-14(12)18/h11-15,17,20,22H,3-10H2,1-2H3/t11-,12+,13+,14+,15-,17+,18-,19+/m1/s1 |
| InChI Key | PBLALJOWRGPTAX-XUGNFZLMSA-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 | 2.60 |
| Atomic LogP (AlogP) | 2.93 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| 3,17-Dihydroxyandrostan-6-one # |
| PBLALJOWRGPTAX-XUGNFZLMSA-N |
| 3alpha,17beta-Dihydroxy-5alpha-androstan-6-one |
| 3.alpha.,17.beta.-Dihydroxy-5.alpha.-androstan-6-one |
| 49644-08-8 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9970 | 99.70% |
| Caco-2 | + | 0.6778 | 67.78% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7730 | 77.30% |
| OATP2B1 inhibitior | - | 0.8631 | 86.31% |
| OATP1B1 inhibitior | + | 0.8434 | 84.34% |
| OATP1B3 inhibitior | + | 0.9778 | 97.78% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | + | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.5386 | 53.86% |
| P-glycoprotein inhibitior | - | 0.8616 | 86.16% |
| P-glycoprotein substrate | - | 0.7596 | 75.96% |
| CYP3A4 substrate | + | 0.7295 | 72.95% |
| 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 | - | 0.9174 | 91.74% |
| CYP inhibitory promiscuity | - | 0.9540 | 95.40% |
| UGT catelyzed | + | 0.5362 | 53.62% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5497 | 54.97% |
| Eye corrosion | - | 0.9934 | 99.34% |
| Eye irritation | - | 0.9664 | 96.64% |
| Skin irritation | + | 0.6652 | 66.52% |
| Skin corrosion | - | 0.9138 | 91.38% |
| Ames mutagenesis | - | 0.8570 | 85.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7544 | 75.44% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | + | 0.6352 | 63.52% |
| skin sensitisation | - | 0.7258 | 72.58% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.7284 | 72.84% |
| Acute Oral Toxicity (c) | III | 0.6629 | 66.29% |
| Estrogen receptor binding | + | 0.9232 | 92.32% |
| Androgen receptor binding | + | 0.8365 | 83.65% |
| Thyroid receptor binding | + | 0.7702 | 77.02% |
| Glucocorticoid receptor binding | + | 0.8604 | 86.04% |
| Aromatase binding | + | 0.6428 | 64.28% |
| PPAR gamma | - | 0.8124 | 81.24% |
| Honey bee toxicity | - | 0.8498 | 84.98% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.7200 | 72.00% |
| 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 | 95.03% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.29% | 97.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 92.69% | 96.43% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.21% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.06% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.33% | 95.56% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 85.89% | 97.05% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.63% | 98.95% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 83.59% | 94.75% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 82.95% | 98.03% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.94% | 93.04% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.13% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.92% | 97.25% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.84% | 92.94% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 80.62% | 93.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.53% | 95.93% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.11% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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