3beta,6alpha,20-Trihydroxy-5alpha-pregn-9(11)-ene
| Internal ID | e2d40c76-1ee3-419d-b579-0b969958bdca |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Androstane steroids > Androgens and derivatives |
| IUPAC Name | (3S,5S,6S,8S,10S,13S,14S,17S)-17-(1-hydroxyethyl)-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,6-diol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H34O3/c1-12(22)15-4-5-16-14-11-19(24)18-10-13(23)6-8-21(18,3)17(14)7-9-20(15,16)2/h7,12-16,18-19,22-24H,4-6,8-11H2,1-3H3/t12?,13-,14-,15+,16-,18+,19-,20+,21+/m0/s1 |
| InChI Key | XCGDFVUIBHDDNK-TVRMIGOUSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C21H34O3 |
| Molecular Weight | 334.50 g/mol |
| Exact Mass | 334.25079494 g/mol |
| Topological Polar Surface Area (TPSA) | 60.70 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 3.28 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| 3beta,6alpha,20-trihydroxy-5alpha-pregn-9(11)-ene |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9974 | 99.74% |
| Caco-2 | + | 0.5638 | 56.38% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.5966 | 59.66% |
| OATP2B1 inhibitior | - | 0.8642 | 86.42% |
| OATP1B1 inhibitior | + | 0.8890 | 88.90% |
| OATP1B3 inhibitior | + | 0.9777 | 97.77% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | + | 0.5750 | 57.50% |
| BSEP inhibitior | - | 0.5422 | 54.22% |
| P-glycoprotein inhibitior | - | 0.8605 | 86.05% |
| P-glycoprotein substrate | - | 0.6043 | 60.43% |
| CYP3A4 substrate | + | 0.6424 | 64.24% |
| CYP2C9 substrate | - | 0.6499 | 64.99% |
| CYP2D6 substrate | - | 0.6843 | 68.43% |
| CYP3A4 inhibition | - | 0.8277 | 82.77% |
| CYP2C9 inhibition | - | 0.9068 | 90.68% |
| CYP2C19 inhibition | - | 0.8881 | 88.81% |
| CYP2D6 inhibition | - | 0.9447 | 94.47% |
| CYP1A2 inhibition | - | 0.8717 | 87.17% |
| CYP2C8 inhibition | - | 0.6956 | 69.56% |
| CYP inhibitory promiscuity | - | 0.7767 | 77.67% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.4859 | 48.59% |
| Eye corrosion | - | 0.9944 | 99.44% |
| Eye irritation | - | 0.9720 | 97.20% |
| Skin irritation | + | 0.6452 | 64.52% |
| Skin corrosion | - | 0.9540 | 95.40% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6723 | 67.23% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.5610 | 56.10% |
| skin sensitisation | - | 0.6216 | 62.16% |
| Respiratory toxicity | + | 0.6667 | 66.67% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 1.0000 | 100.00% |
| Nephrotoxicity | - | 0.8661 | 86.61% |
| Acute Oral Toxicity (c) | III | 0.6142 | 61.42% |
| Estrogen receptor binding | + | 0.7623 | 76.23% |
| Androgen receptor binding | + | 0.7235 | 72.35% |
| Thyroid receptor binding | + | 0.7158 | 71.58% |
| Glucocorticoid receptor binding | + | 0.7909 | 79.09% |
| Aromatase binding | + | 0.5849 | 58.49% |
| PPAR gamma | - | 0.6528 | 65.28% |
| Honey bee toxicity | - | 0.8419 | 84.19% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9868 | 98.68% |
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 | 97.06% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.42% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.86% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.28% | 97.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 91.58% | 97.79% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.05% | 90.17% |
| CHEMBL238 | Q01959 | Dopamine transporter | 88.12% | 95.88% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.67% | 98.95% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.32% | 100.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 86.10% | 85.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 85.90% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.87% | 94.45% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 83.65% | 95.93% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 82.63% | 98.35% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.49% | 96.43% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.77% | 95.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.63% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.30% | 95.89% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 80.35% | 94.23% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 80.14% | 95.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.02% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 136059079 |
| LOTUS | LTS0214908 |
| wikiData | Q105325014 |