11-Hydroxyandrosterone
| Internal ID | 788a811c-c3e4-4399-b217-31111a062845 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Androstane steroids > Androgens and derivatives |
| IUPAC Name | (3R,5S,8S,9S,10S,11R,13S,14S)-3,11-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one |
| SMILES (Canonical) | CC12CCC(CC1CCC3C2C(CC4(C3CCC4=O)C)O)O |
| SMILES (Isomeric) | C[C@]12CC[C@H](C[C@@H]1CC[C@@H]3[C@@H]2[C@@H](C[C@]4([C@H]3CCC4=O)C)O)O |
| InChI | InChI=1S/C19H30O3/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/h11-15,17,20-21H,3-10H2,1-2H3/t11-,12+,13-,14-,15+,17+,18-,19-/m0/s1 |
| InChI Key | PIXFHVWJOVNKQK-CJWOFWMHSA-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 | 2.50 |
| Atomic LogP (AlogP) | 2.93 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| UNII-517J647N66 |
| 4299-92-7 |
| 517J647N66 |
| 11.alpha.-Hydroxyandrosterone |
| SCHEMBL15463390 |
| DTXSID50195617 |
| CHEBI:173050 |
| PIXFHVWJOVNKQK-CJWOFWMHSA-N |
| 3alpha,11alpha-Dihydroxy-5alpha-androstan-17-one |
| Q27260875 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9970 | 99.70% |
| Caco-2 | + | 0.5615 | 56.15% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7730 | 77.30% |
| OATP2B1 inhibitior | - | 0.8650 | 86.50% |
| OATP1B1 inhibitior | + | 0.9268 | 92.68% |
| OATP1B3 inhibitior | + | 0.9778 | 97.78% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | + | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.5656 | 56.56% |
| P-glycoprotein inhibitior | - | 0.8283 | 82.83% |
| P-glycoprotein substrate | - | 0.6724 | 67.24% |
| CYP3A4 substrate | + | 0.7003 | 70.03% |
| 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 | - | 0.7761 | 77.61% |
| CYP inhibitory promiscuity | - | 0.9540 | 95.40% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5497 | 54.97% |
| Eye corrosion | - | 0.9934 | 99.34% |
| Eye irritation | - | 0.9120 | 91.20% |
| Skin irritation | + | 0.6652 | 66.52% |
| Skin corrosion | - | 0.9138 | 91.38% |
| Ames mutagenesis | - | 0.8900 | 89.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7700 | 77.00% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.5197 | 51.97% |
| skin sensitisation | - | 0.7258 | 72.58% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | - | 0.5964 | 59.64% |
| Acute Oral Toxicity (c) | III | 0.6629 | 66.29% |
| Estrogen receptor binding | + | 0.8776 | 87.76% |
| Androgen receptor binding | + | 0.7530 | 75.30% |
| Thyroid receptor binding | + | 0.6809 | 68.09% |
| Glucocorticoid receptor binding | + | 0.8583 | 85.83% |
| Aromatase binding | + | 0.7321 | 73.21% |
| PPAR gamma | - | 0.7710 | 77.10% |
| Honey bee toxicity | - | 0.7993 | 79.93% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| 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 | 94.65% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.81% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.33% | 91.11% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 89.46% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.94% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.42% | 95.56% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.89% | 96.43% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 84.70% | 94.75% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.57% | 90.17% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.49% | 99.23% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.49% | 93.03% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.34% | 85.14% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.63% | 92.94% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 81.57% | 96.38% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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