5alpha-Androstane-3beta,11alpha,17beta-triol
| Internal ID | 1a0a3a09-596e-4892-8b74-6dfbbbeca4d6 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Androstane steroids > Androgens and derivatives |
| IUPAC Name | (3S,5S,8S,9S,10S,11R,13S,14S,17S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-3,11,17-triol |
| SMILES (Canonical) | CC12CCC(CC1CCC3C2C(CC4(C3CCC4O)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]3CC[C@@H]4O)C)O)O |
| InChI | InChI=1S/C19H32O3/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/h11-17,20-22H,3-10H2,1-2H3/t11-,12-,13-,14-,15+,16-,17+,18-,19-/m0/s1 |
| InChI Key | FNICIUSFFWRLFW-FXKJLIGKSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C19H32O3 |
| Molecular Weight | 308.50 g/mol |
| Exact Mass | 308.23514488 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 2.72 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 0 |
| CHEMBL1908026 |
| FNICIUSFFWRLFW-FXKJLIGKSA-N |
| 5alpha-Androstane-3beta,11alpha,17beta-triol |
| 5.alpha.-Androstane, 3.beta., 11.alpha., 17.beta.-trihydroxy- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9958 | 99.58% |
| Caco-2 | - | 0.5194 | 51.94% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5846 | 58.46% |
| OATP2B1 inhibitior | - | 0.8577 | 85.77% |
| OATP1B1 inhibitior | + | 0.8753 | 87.53% |
| OATP1B3 inhibitior | + | 0.9696 | 96.96% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | - | 0.6581 | 65.81% |
| P-glycoprotein inhibitior | - | 0.8688 | 86.88% |
| P-glycoprotein substrate | - | 0.5922 | 59.22% |
| CYP3A4 substrate | + | 0.7383 | 73.83% |
| CYP2C9 substrate | - | 0.5774 | 57.74% |
| CYP2D6 substrate | - | 0.6695 | 66.95% |
| CYP3A4 inhibition | - | 0.8759 | 87.59% |
| CYP2C9 inhibition | - | 0.9145 | 91.45% |
| CYP2C19 inhibition | - | 0.9433 | 94.33% |
| CYP2D6 inhibition | - | 0.9693 | 96.93% |
| CYP1A2 inhibition | - | 0.6127 | 61.27% |
| CYP2C8 inhibition | - | 0.8018 | 80.18% |
| CYP inhibitory promiscuity | - | 0.9254 | 92.54% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.5460 | 54.60% |
| Eye corrosion | - | 0.9905 | 99.05% |
| Eye irritation | - | 0.8501 | 85.01% |
| Skin irritation | + | 0.6017 | 60.17% |
| Skin corrosion | - | 0.9013 | 90.13% |
| Ames mutagenesis | - | 0.8424 | 84.24% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6701 | 67.01% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.6553 | 65.53% |
| skin sensitisation | - | 0.6977 | 69.77% |
| Respiratory toxicity | + | 0.8111 | 81.11% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.7107 | 71.07% |
| Acute Oral Toxicity (c) | III | 0.7077 | 70.77% |
| Estrogen receptor binding | + | 0.8905 | 89.05% |
| Androgen receptor binding | + | 0.7729 | 77.29% |
| Thyroid receptor binding | + | 0.7728 | 77.28% |
| Glucocorticoid receptor binding | + | 0.8133 | 81.33% |
| Aromatase binding | + | 0.7697 | 76.97% |
| PPAR gamma | - | 0.7453 | 74.53% |
| Honey bee toxicity | - | 0.7838 | 78.38% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.7300 | 73.00% |
| Fish aquatic toxicity | + | 0.9519 | 95.19% |
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 | 96.54% | 96.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 93.85% | 96.38% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.74% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 91.14% | 96.43% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 89.81% | 98.35% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.96% | 82.69% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.60% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.45% | 91.11% |
| CHEMBL204 | P00734 | Thrombin | 85.71% | 96.01% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 85.32% | 95.93% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 84.96% | 89.05% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 84.91% | 98.10% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.11% | 90.17% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.10% | 92.94% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 82.50% | 99.18% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.82% | 94.45% |
| CHEMBL4370 | P16662 | UDP-glucuronosyltransferase 2B7 | 81.82% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 81.79% | 96.95% |
| CHEMBL5600 | P27448 | Serine/threonine-protein kinase c-TAK1 | 81.71% | 88.81% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 81.29% | 91.79% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 80.84% | 92.86% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 80.78% | 95.89% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 80.42% | 98.46% |
| CHEMBL238 | Q01959 | Dopamine transporter | 80.30% | 95.88% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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