11alpha-Hydroxy-5alpha-androstane-3,17-dione
| Internal ID | df5f59f8-8aa6-454a-847b-83f4d95fc702 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Androstane steroids > Androgens and derivatives |
| IUPAC Name | (5S,8S,9S,10S,11R,13S,14S)-11-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)CC1CCC3C2C(CC4(C3CCC4=O)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]3CCC4=O)C)O |
| InChI | InChI=1S/C19H28O3/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/h11,13-15,17,21H,3-10H2,1-2H3/t11-,13-,14-,15+,17+,18-,19-/m0/s1 |
| InChI Key | FZEAQJIXYCPBLD-ZEEXRJDKSA-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 | 2.40 |
| Atomic LogP (AlogP) | 3.14 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9954 | 99.54% |
| Caco-2 | + | 0.6776 | 67.76% |
| Blood Brain Barrier | + | 0.7330 | 73.30% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7644 | 76.44% |
| OATP2B1 inhibitior | - | 0.8714 | 87.14% |
| OATP1B1 inhibitior | + | 0.9387 | 93.87% |
| OATP1B3 inhibitior | + | 0.9829 | 98.29% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | + | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.6352 | 63.52% |
| P-glycoprotein inhibitior | - | 0.4763 | 47.63% |
| P-glycoprotein substrate | - | 0.6871 | 68.71% |
| CYP3A4 substrate | + | 0.6582 | 65.82% |
| CYP2C9 substrate | - | 0.5308 | 53.08% |
| CYP2D6 substrate | - | 0.7538 | 75.38% |
| CYP3A4 inhibition | - | 0.8567 | 85.67% |
| CYP2C9 inhibition | - | 0.9136 | 91.36% |
| CYP2C19 inhibition | - | 0.9715 | 97.15% |
| CYP2D6 inhibition | - | 0.9666 | 96.66% |
| CYP1A2 inhibition | - | 0.9253 | 92.53% |
| CYP2C8 inhibition | - | 0.7277 | 72.77% |
| CYP inhibitory promiscuity | - | 0.9739 | 97.39% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5844 | 58.44% |
| Eye corrosion | - | 0.9919 | 99.19% |
| Eye irritation | - | 0.8795 | 87.95% |
| Skin irritation | + | 0.7167 | 71.67% |
| Skin corrosion | - | 0.8471 | 84.71% |
| Ames mutagenesis | - | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7129 | 71.29% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.6125 | 61.25% |
| skin sensitisation | - | 0.7823 | 78.23% |
| Respiratory toxicity | + | 0.8667 | 86.67% |
| Reproductive toxicity | + | 0.9778 | 97.78% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.6562 | 65.62% |
| Acute Oral Toxicity (c) | III | 0.4878 | 48.78% |
| Estrogen receptor binding | + | 0.9225 | 92.25% |
| Androgen receptor binding | + | 0.7525 | 75.25% |
| Thyroid receptor binding | + | 0.7079 | 70.79% |
| Glucocorticoid receptor binding | + | 0.8578 | 85.78% |
| Aromatase binding | + | 0.7800 | 78.00% |
| PPAR gamma | - | 0.6295 | 62.95% |
| Honey bee toxicity | - | 0.8286 | 82.86% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9689 | 96.89% |
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 | 95.95% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.67% | 85.14% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.64% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.65% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.26% | 97.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.73% | 92.94% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.24% | 95.56% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.65% | 96.43% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.28% | 90.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.76% | 99.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.24% | 98.95% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 82.51% | 82.69% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 82.43% | 89.05% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.99% | 93.03% |
| CHEMBL259 | P32245 | Melanocortin receptor 4 | 81.76% | 95.38% |
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compound!
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