Pregn-9(11)-en-20-one, 3,6-dihydroxy-, (3beta,5alpha,6alpha,17alpha)-
| Internal ID | cdf40f27-4e35-446a-b094-d2de4dc6a395 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Oxosteroids > 20-oxosteroids |
| IUPAC Name | 1-[(3S,5S,6S,8S,10S,13S,14S,17R)-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H32O3/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/h7,13-16,18-19,23-24H,4-6,8-11H2,1-3H3/t13-,14-,15-,16-,18+,19-,20+,21+/m0/s1 |
| InChI Key | KFNFTGFTYYZZRD-YLIUIRKJSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H32O3 |
| Molecular Weight | 332.50 g/mol |
| Exact Mass | 332.23514488 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 3.49 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 1 |
| Pregn-9(11)-en-20-one, 3,6-dihydroxy-, (3.beta.,5.alpha.,6.alpha.,17.alpha.)- |
| 3,6-Dihydroxypregn-9(11)-en-20-one # |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.5605 | 56.05% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7734 | 77.34% |
| OATP2B1 inhibitior | - | 0.8693 | 86.93% |
| OATP1B1 inhibitior | + | 0.8283 | 82.83% |
| OATP1B3 inhibitior | + | 0.9776 | 97.76% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | + | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.8977 | 89.77% |
| P-glycoprotein inhibitior | - | 0.7971 | 79.71% |
| P-glycoprotein substrate | - | 0.7101 | 71.01% |
| CYP3A4 substrate | + | 0.7072 | 70.72% |
| CYP2C9 substrate | - | 0.8495 | 84.95% |
| CYP2D6 substrate | - | 0.7671 | 76.71% |
| CYP3A4 inhibition | - | 0.8309 | 83.09% |
| CYP2C9 inhibition | - | 0.9071 | 90.71% |
| CYP2C19 inhibition | - | 0.9054 | 90.54% |
| CYP2D6 inhibition | - | 0.9517 | 95.17% |
| CYP1A2 inhibition | - | 0.9052 | 90.52% |
| CYP2C8 inhibition | - | 0.6345 | 63.45% |
| CYP inhibitory promiscuity | - | 0.8466 | 84.66% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.4572 | 45.72% |
| Eye corrosion | - | 0.9955 | 99.55% |
| Eye irritation | - | 0.9667 | 96.67% |
| Skin irritation | + | 0.7029 | 70.29% |
| Skin corrosion | - | 0.9602 | 96.02% |
| Ames mutagenesis | - | 0.7137 | 71.37% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6579 | 65.79% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.5235 | 52.35% |
| skin sensitisation | - | 0.6332 | 63.32% |
| Respiratory toxicity | + | 0.5889 | 58.89% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 1.0000 | 100.00% |
| Nephrotoxicity | - | 0.6395 | 63.95% |
| Acute Oral Toxicity (c) | III | 0.6454 | 64.54% |
| Estrogen receptor binding | + | 0.8602 | 86.02% |
| Androgen receptor binding | + | 0.7027 | 70.27% |
| Thyroid receptor binding | + | 0.6931 | 69.31% |
| Glucocorticoid receptor binding | + | 0.8552 | 85.52% |
| Aromatase binding | - | 0.5285 | 52.85% |
| PPAR gamma | - | 0.7332 | 73.32% |
| Honey bee toxicity | - | 0.8526 | 85.26% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9902 | 99.02% |
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 | 97.05% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.81% | 91.11% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.60% | 90.17% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 89.75% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.18% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.29% | 95.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 85.14% | 91.19% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 82.99% | 85.30% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.42% | 97.25% |
| CHEMBL5028 | O14672 | ADAM10 | 80.30% | 97.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 22212925 |
| LOTUS | LTS0073026 |
| wikiData | Q105140482 |