4-Androstenediol
| Internal ID | 5ea31a20-19e3-4429-ae7d-88ca591dceca |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Androstane steroids > Androgens and derivatives |
| IUPAC Name | (3S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H30O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h11,13-17,20-21H,3-10H2,1-2H3/t13-,14-,15-,16-,17-,18-,19-/m0/s1 |
| InChI Key | BTTWKVFKBPAFDK-LOVVWNRFSA-N |
| Popularity | 537 references in papers |
| Molecular Formula | C19H30O2 |
| Molecular Weight | 290.40 g/mol |
| Exact Mass | 290.224580195 g/mol |
| Topological Polar Surface Area (TPSA) | 40.50 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 3.67 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| 1156-92-9 |
| Androst-4-ene-3beta,17beta-diol |
| G10EHA9I0D |
| Androst-4-ene-3.beta.,17.beta.-diol |
| CHEMBL195836 |
| (3S,8R,9S,10R,13S,14S,17S)-10,13-dimethyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-diol |
| CHEBI:34386 |
| NSC-12458 |
| 4-Androstene-3,17-diol |
| Androst-4-ene-3,17-diol |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.8204 | 82.04% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.8429 | 84.29% |
| Subcellular localzation | Mitochondria | 0.5425 | 54.25% |
| OATP2B1 inhibitior | - | 0.8712 | 87.12% |
| OATP1B1 inhibitior | + | 0.9410 | 94.10% |
| OATP1B3 inhibitior | + | 0.9816 | 98.16% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.5099 | 50.99% |
| BSEP inhibitior | + | 0.5569 | 55.69% |
| P-glycoprotein inhibitior | - | 0.8482 | 84.82% |
| P-glycoprotein substrate | - | 0.9202 | 92.02% |
| CYP3A4 substrate | + | 0.7316 | 73.16% |
| CYP2C9 substrate | - | 0.6165 | 61.65% |
| CYP2D6 substrate | - | 0.7040 | 70.40% |
| CYP3A4 inhibition | - | 0.8505 | 85.05% |
| CYP2C9 inhibition | - | 0.9327 | 93.27% |
| CYP2C19 inhibition | - | 0.7832 | 78.32% |
| CYP2D6 inhibition | - | 0.9268 | 92.68% |
| CYP1A2 inhibition | - | 0.7389 | 73.89% |
| CYP2C8 inhibition | - | 0.8787 | 87.87% |
| CYP inhibitory promiscuity | - | 0.7223 | 72.23% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.4138 | 41.38% |
| Eye corrosion | - | 0.9926 | 99.26% |
| Eye irritation | - | 0.9852 | 98.52% |
| Skin irritation | + | 0.5483 | 54.83% |
| Skin corrosion | - | 0.9505 | 95.05% |
| Ames mutagenesis | - | 0.8800 | 88.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5931 | 59.31% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | + | 0.7676 | 76.76% |
| skin sensitisation | - | 0.5376 | 53.76% |
| Respiratory toxicity | + | 0.8667 | 86.67% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 1.0000 | 100.00% |
| Nephrotoxicity | - | 0.9088 | 90.88% |
| Acute Oral Toxicity (c) | III | 0.5729 | 57.29% |
| Estrogen receptor binding | + | 0.9025 | 90.25% |
| Androgen receptor binding | + | 0.8318 | 83.18% |
| Thyroid receptor binding | + | 0.8253 | 82.53% |
| Glucocorticoid receptor binding | + | 0.8971 | 89.71% |
| Aromatase binding | + | 0.7913 | 79.13% |
| PPAR gamma | - | 0.7683 | 76.83% |
| Honey bee toxicity | - | 0.8802 | 88.02% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.7400 | 74.00% |
| Fish aquatic toxicity | + | 0.9808 | 98.08% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL3305 | P04278 | Testis-specific androgen-binding protein |
1 nM |
Kd |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.31% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 95.12% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 93.53% | 96.43% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.78% | 95.93% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.87% | 91.11% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.19% | 92.94% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.14% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.88% | 95.56% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 82.51% | 89.05% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.60% | 95.89% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.54% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.14% | 98.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 136297 |
| LOTUS | LTS0152326 |
| wikiData | Q3324829 |