10-Hydroxy-3-oxoestr-4-en-17-yl acetate
| Internal ID | d3fb0c82-2f39-4409-ad70-f83bb088fbb9 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid esters |
| IUPAC Name | [(8S,9S,10S,13S,14S,17S)-10-hydroxy-13-methyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate |
| SMILES (Canonical) | CC(=O)OC1CCC2C1(CCC3C2CCC4=CC(=O)CCC34O)C |
| SMILES (Isomeric) | CC(=O)O[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34O)C |
| InChI | InChI=1S/C20H28O4/c1-12(21)24-18-6-5-16-15-4-3-13-11-14(22)7-10-20(13,23)17(15)8-9-19(16,18)2/h11,15-18,23H,3-10H2,1-2H3/t15-,16-,17-,18-,19-,20+/m0/s1 |
| InChI Key | AEURCGYCQQYILP-RPZLJYRGSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H28O4 |
| Molecular Weight | 332.40 g/mol |
| Exact Mass | 332.19875937 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 3.17 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| 10-Hydroxy-3-oxoestr-4-en-17-yl acetate # |
| Testosterone, 10-demethyl-10-hydroxy-, 17-acetate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9948 | 99.48% |
| Caco-2 | + | 0.7226 | 72.26% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.8902 | 89.02% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9155 | 91.55% |
| OATP1B3 inhibitior | + | 0.8692 | 86.92% |
| MATE1 inhibitior | - | 0.7200 | 72.00% |
| OCT2 inhibitior | - | 0.6224 | 62.24% |
| BSEP inhibitior | + | 0.7224 | 72.24% |
| P-glycoprotein inhibitior | + | 0.6440 | 64.40% |
| P-glycoprotein substrate | - | 0.9233 | 92.33% |
| CYP3A4 substrate | + | 0.7604 | 76.04% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9177 | 91.77% |
| CYP3A4 inhibition | - | 0.9006 | 90.06% |
| CYP2C9 inhibition | - | 0.9382 | 93.82% |
| CYP2C19 inhibition | - | 0.9344 | 93.44% |
| CYP2D6 inhibition | - | 0.9438 | 94.38% |
| CYP1A2 inhibition | - | 0.8212 | 82.12% |
| CYP2C8 inhibition | - | 0.8019 | 80.19% |
| CYP inhibitory promiscuity | - | 0.9372 | 93.72% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.5878 | 58.78% |
| Eye corrosion | - | 0.9949 | 99.49% |
| Eye irritation | - | 0.9842 | 98.42% |
| Skin irritation | + | 0.7110 | 71.10% |
| Skin corrosion | - | 0.9438 | 94.38% |
| Ames mutagenesis | - | 0.8124 | 81.24% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6160 | 61.60% |
| Micronuclear | - | 0.5700 | 57.00% |
| Hepatotoxicity | + | 0.5397 | 53.97% |
| skin sensitisation | - | 0.7707 | 77.07% |
| Respiratory toxicity | + | 0.9444 | 94.44% |
| Reproductive toxicity | + | 1.0000 | 100.00% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | - | 0.8068 | 80.68% |
| Acute Oral Toxicity (c) | III | 0.5010 | 50.10% |
| Estrogen receptor binding | + | 0.9337 | 93.37% |
| Androgen receptor binding | + | 0.8609 | 86.09% |
| Thyroid receptor binding | + | 0.7149 | 71.49% |
| Glucocorticoid receptor binding | + | 0.9273 | 92.73% |
| Aromatase binding | + | 0.7952 | 79.52% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.7930 | 79.30% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9971 | 99.71% |
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 | 97.58% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.96% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 96.06% | 100.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 95.22% | 96.43% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.01% | 97.25% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.29% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.09% | 94.45% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 88.20% | 91.19% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.57% | 86.33% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.74% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.73% | 82.69% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 85.57% | 92.62% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.43% | 98.95% |
| CHEMBL1966 | Q02127 | Dihydroorotate dehydrogenase | 84.55% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 83.85% | 97.09% |
| CHEMBL204 | P00734 | Thrombin | 82.01% | 96.01% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 80.09% | 85.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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