11alpha,16alpha-Dihydroxy-5alpha-androstan-3-one
| Internal ID | 7f8a030d-9a8e-490e-8bc5-d3d5b0ca5375 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Androstane steroids > Androgens and derivatives |
| IUPAC Name | (5S,8S,9S,10S,11R,13S,14S,16R)-11,16-dihydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one |
| SMILES (Canonical) | CC12CCC(=O)CC1CCC3C2C(CC4(C3CC(C4)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]3C[C@H](C4)O)C)O |
| InChI | InChI=1S/C19H30O3/c1-18-9-13(21)8-15(18)14-4-3-11-7-12(20)5-6-19(11,2)17(14)16(22)10-18/h11,13-17,21-22H,3-10H2,1-2H3/t11-,13+,14-,15-,16+,17+,18-,19-/m0/s1 |
| InChI Key | AECDEEAQXMHYHE-AAWIKGOXSA-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 | 2.60 |
| Atomic LogP (AlogP) | 2.93 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9964 | 99.64% |
| Caco-2 | + | 0.5356 | 53.56% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.6508 | 65.08% |
| OATP2B1 inhibitior | - | 0.8669 | 86.69% |
| OATP1B1 inhibitior | + | 0.8934 | 89.34% |
| OATP1B3 inhibitior | + | 0.9767 | 97.67% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | + | 0.6000 | 60.00% |
| BSEP inhibitior | - | 0.5350 | 53.50% |
| P-glycoprotein inhibitior | - | 0.7381 | 73.81% |
| P-glycoprotein substrate | - | 0.6474 | 64.74% |
| CYP3A4 substrate | + | 0.6765 | 67.65% |
| CYP2C9 substrate | - | 0.5308 | 53.08% |
| CYP2D6 substrate | - | 0.7538 | 75.38% |
| CYP3A4 inhibition | - | 0.8847 | 88.47% |
| CYP2C9 inhibition | - | 0.8773 | 87.73% |
| CYP2C19 inhibition | - | 0.9619 | 96.19% |
| CYP2D6 inhibition | - | 0.9633 | 96.33% |
| CYP1A2 inhibition | - | 0.7384 | 73.84% |
| CYP2C8 inhibition | - | 0.7887 | 78.87% |
| CYP inhibitory promiscuity | - | 0.9502 | 95.02% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.5757 | 57.57% |
| Eye corrosion | - | 0.9879 | 98.79% |
| Eye irritation | - | 0.9122 | 91.22% |
| Skin irritation | + | 0.5942 | 59.42% |
| Skin corrosion | - | 0.9144 | 91.44% |
| Ames mutagenesis | - | 0.7854 | 78.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7634 | 76.34% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | - | 0.7142 | 71.42% |
| Respiratory toxicity | + | 0.8667 | 86.67% |
| Reproductive toxicity | + | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.5803 | 58.03% |
| Acute Oral Toxicity (c) | III | 0.8249 | 82.49% |
| Estrogen receptor binding | + | 0.8328 | 83.28% |
| Androgen receptor binding | + | 0.7044 | 70.44% |
| Thyroid receptor binding | + | 0.7796 | 77.96% |
| Glucocorticoid receptor binding | + | 0.8100 | 81.00% |
| Aromatase binding | + | 0.8361 | 83.61% |
| PPAR gamma | - | 0.7018 | 70.18% |
| Honey bee toxicity | - | 0.7979 | 79.79% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9242 | 92.42% |
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 | 96.32% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.70% | 85.14% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.44% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.22% | 97.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.65% | 100.00% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.30% | 82.69% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.83% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.25% | 94.45% |
| CHEMBL1871 | P10275 | Androgen Receptor | 85.36% | 96.43% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.07% | 92.94% |
| CHEMBL5600 | P27448 | Serine/threonine-protein kinase c-TAK1 | 81.73% | 88.81% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.18% | 98.95% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.15% | 93.03% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.81% | 95.89% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.01% | 96.38% |
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