Androstane-3,17-dione, 6-hydroxy-, (5alpha,6alpha)-
| Internal ID | 7421b9dc-0b82-463b-8108-6aa410083f3d |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Androstane steroids > Androgens and derivatives |
| IUPAC Name | (5S,6S,8R,9S,10R,13S,14S)-6-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione |
| SMILES (Canonical) | CC12CCC(=O)CC1C(CC3C2CCC4(C3CCC4=O)C)O |
| SMILES (Isomeric) | C[C@]12CCC(=O)C[C@@H]1[C@H](C[C@@H]3[C@@H]2CC[C@]4([C@H]3CCC4=O)C)O |
| InChI | InChI=1S/C19H28O3/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/h12-16,21H,3-10H2,1-2H3/t12-,13-,14-,15+,16-,18+,19-/m0/s1 |
| InChI Key | BZUNXTCIQIZKKN-NPFZYRJPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H28O3 |
| Molecular Weight | 304.40 g/mol |
| Exact Mass | 304.20384475 g/mol |
| Topological Polar Surface Area (TPSA) | 54.40 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 3.14 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| 6-Hydroxyandrostane-3,17-dione # |
| SCHEMBL15540039 |
| BZUNXTCIQIZKKN-NPFZYRJPSA-N |
| 6alpha-Hydroxy-5alpha-androstane-3,17-dione |
| 49643-95-0 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9967 | 99.67% |
| Caco-2 | + | 0.7270 | 72.70% |
| Blood Brain Barrier | + | 0.7580 | 75.80% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8273 | 82.73% |
| OATP2B1 inhibitior | - | 0.8721 | 87.21% |
| OATP1B1 inhibitior | + | 0.9607 | 96.07% |
| OATP1B3 inhibitior | + | 0.9779 | 97.79% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | + | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.6220 | 62.20% |
| P-glycoprotein inhibitior | - | 0.4890 | 48.90% |
| P-glycoprotein substrate | - | 0.8251 | 82.51% |
| CYP3A4 substrate | + | 0.6480 | 64.80% |
| CYP2C9 substrate | - | 0.5308 | 53.08% |
| CYP2D6 substrate | - | 0.7538 | 75.38% |
| CYP3A4 inhibition | - | 0.8449 | 84.49% |
| CYP2C9 inhibition | - | 0.9165 | 91.65% |
| CYP2C19 inhibition | - | 0.9504 | 95.04% |
| CYP2D6 inhibition | - | 0.9715 | 97.15% |
| CYP1A2 inhibition | - | 0.9421 | 94.21% |
| CYP2C8 inhibition | - | 0.7138 | 71.38% |
| CYP inhibitory promiscuity | - | 0.9791 | 97.91% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5705 | 57.05% |
| Eye corrosion | - | 0.9922 | 99.22% |
| Eye irritation | - | 0.9266 | 92.66% |
| Skin irritation | + | 0.6787 | 67.87% |
| Skin corrosion | - | 0.8672 | 86.72% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7226 | 72.26% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | + | 0.7444 | 74.44% |
| skin sensitisation | - | 0.7659 | 76.59% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.9889 | 98.89% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.7091 | 70.91% |
| Acute Oral Toxicity (c) | II | 0.5581 | 55.81% |
| Estrogen receptor binding | + | 0.9137 | 91.37% |
| Androgen receptor binding | + | 0.8054 | 80.54% |
| Thyroid receptor binding | + | 0.7690 | 76.90% |
| Glucocorticoid receptor binding | + | 0.8995 | 89.95% |
| Aromatase binding | + | 0.7052 | 70.52% |
| PPAR gamma | - | 0.6082 | 60.82% |
| Honey bee toxicity | - | 0.8408 | 84.08% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9741 | 97.41% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.73% | 85.14% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.67% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.51% | 97.25% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.01% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.44% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.36% | 91.11% |
| CHEMBL1871 | P10275 | Androgen Receptor | 86.88% | 96.43% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.24% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.12% | 98.95% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.58% | 99.23% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 83.58% | 93.04% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.31% | 90.17% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 82.20% | 97.05% |
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