5,17beta-Dihydroxy-5alpha-androstane-3-one
| Internal ID | 56b2ec9b-586f-4ad8-b852-4aaede4aef09 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Androstane steroids > Androgens and derivatives |
| IUPAC Name | (5R,8S,9S,10R,13S,14S,17S)-5,17-dihydroxy-10,13-dimethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-one |
| SMILES (Canonical) | CC12CCC3C(C1CCC2O)CCC4(C3(CCC(=O)C4)C)O |
| SMILES (Isomeric) | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2O)CC[C@@]4([C@@]3(CCC(=O)C4)C)O |
| InChI | InChI=1S/C19H30O3/c1-17-8-7-15-13(14(17)3-4-16(17)21)6-10-19(22)11-12(20)5-9-18(15,19)2/h13-16,21-22H,3-11H2,1-2H3/t13-,14-,15-,16-,17-,18+,19+/m0/s1 |
| InChI Key | OOFHIFZCMQKEBH-UYYZUGKPSA-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 | 2.30 |
| Atomic LogP (AlogP) | 3.07 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| 5,17beta-Dihydroxy-5alpha-androstane-3-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9968 | 99.68% |
| Caco-2 | + | 0.7227 | 72.27% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7277 | 72.77% |
| OATP2B1 inhibitior | - | 0.8686 | 86.86% |
| OATP1B1 inhibitior | + | 0.9439 | 94.39% |
| OATP1B3 inhibitior | + | 0.9743 | 97.43% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | + | 0.5750 | 57.50% |
| BSEP inhibitior | - | 0.4514 | 45.14% |
| P-glycoprotein inhibitior | - | 0.7387 | 73.87% |
| P-glycoprotein substrate | - | 0.8894 | 88.94% |
| CYP3A4 substrate | + | 0.7445 | 74.45% |
| CYP2C9 substrate | - | 0.5281 | 52.81% |
| CYP2D6 substrate | - | 0.7881 | 78.81% |
| CYP3A4 inhibition | - | 0.8723 | 87.23% |
| CYP2C9 inhibition | - | 0.8549 | 85.49% |
| CYP2C19 inhibition | - | 0.9341 | 93.41% |
| CYP2D6 inhibition | - | 0.9718 | 97.18% |
| CYP1A2 inhibition | - | 0.7029 | 70.29% |
| CYP2C8 inhibition | - | 0.8538 | 85.38% |
| CYP inhibitory promiscuity | - | 0.9631 | 96.31% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.4965 | 49.65% |
| Eye corrosion | - | 0.9929 | 99.29% |
| Eye irritation | - | 0.9019 | 90.19% |
| Skin irritation | + | 0.6529 | 65.29% |
| Skin corrosion | - | 0.8952 | 89.52% |
| Ames mutagenesis | - | 0.8500 | 85.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7127 | 71.27% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.6194 | 61.94% |
| skin sensitisation | - | 0.7810 | 78.10% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.7278 | 72.78% |
| Acute Oral Toxicity (c) | III | 0.5055 | 50.55% |
| Estrogen receptor binding | + | 0.8864 | 88.64% |
| Androgen receptor binding | + | 0.8286 | 82.86% |
| Thyroid receptor binding | + | 0.7933 | 79.33% |
| Glucocorticoid receptor binding | + | 0.8711 | 87.11% |
| Aromatase binding | + | 0.8863 | 88.63% |
| PPAR gamma | - | 0.6509 | 65.09% |
| Honey bee toxicity | - | 0.8762 | 87.62% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9596 | 95.96% |
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 | 95.22% | 96.09% |
| CHEMBL1871 | P10275 | Androgen Receptor | 93.63% | 96.43% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.25% | 100.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 92.11% | 96.38% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.52% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.36% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.14% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.13% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.71% | 95.93% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.34% | 92.94% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 81.03% | 93.04% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.81% | 94.45% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 80.73% | 97.05% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 80.56% | 93.03% |
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