(11-Acetyloxy-17-ethenyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-15-yl) acetate
| Internal ID | 0d542fc6-fff7-48ec-a4f6-36a2211a3158 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Pregnane steroids > Gluco/mineralocorticoids, progestogins and derivatives |
| IUPAC Name | (11-acetyloxy-17-ethenyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-15-yl) acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H34O5/c1-6-16-12-20(29-14(2)26)22-19-8-7-17-11-18(28)9-10-24(17,4)23(19)21(30-15(3)27)13-25(16,22)5/h6,11,16,19-23H,1,7-10,12-13H2,2-5H3 |
| InChI Key | WXTHAAVSUMEJKC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H34O5 |
| Molecular Weight | 414.50 g/mol |
| Exact Mass | 414.24062418 g/mol |
| Topological Polar Surface Area (TPSA) | 69.70 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 4.40 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (11-Acetyloxy-17-ethenyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-15-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/d8e81da0-810b-11ee-85a9-a132ae698d3f.jpg "2D Structure of (11-Acetyloxy-17-ethenyl-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-15-yl) acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9950 | 99.50% |
| Caco-2 | - | 0.5187 | 51.87% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7671 | 76.71% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8671 | 86.71% |
| OATP1B3 inhibitior | + | 0.8255 | 82.55% |
| MATE1 inhibitior | + | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9382 | 93.82% |
| P-glycoprotein inhibitior | + | 0.8010 | 80.10% |
| P-glycoprotein substrate | - | 0.7199 | 71.99% |
| CYP3A4 substrate | + | 0.7317 | 73.17% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9075 | 90.75% |
| CYP3A4 inhibition | - | 0.7008 | 70.08% |
| CYP2C9 inhibition | - | 0.8371 | 83.71% |
| CYP2C19 inhibition | - | 0.8574 | 85.74% |
| CYP2D6 inhibition | - | 0.9589 | 95.89% |
| CYP1A2 inhibition | - | 0.8309 | 83.09% |
| CYP2C8 inhibition | - | 0.5748 | 57.48% |
| CYP inhibitory promiscuity | - | 0.8976 | 89.76% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5905 | 59.05% |
| Eye corrosion | - | 0.9917 | 99.17% |
| Eye irritation | - | 0.9136 | 91.36% |
| Skin irritation | + | 0.6255 | 62.55% |
| Skin corrosion | - | 0.9619 | 96.19% |
| Ames mutagenesis | - | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7147 | 71.47% |
| Micronuclear | - | 0.5400 | 54.00% |
| Hepatotoxicity | + | 0.5106 | 51.06% |
| skin sensitisation | - | 0.6962 | 69.62% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | + | 0.9556 | 95.56% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | + | 0.5276 | 52.76% |
| Acute Oral Toxicity (c) | III | 0.8542 | 85.42% |
| Estrogen receptor binding | + | 0.8783 | 87.83% |
| Androgen receptor binding | + | 0.7272 | 72.72% |
| Thyroid receptor binding | + | 0.6328 | 63.28% |
| Glucocorticoid receptor binding | + | 0.8963 | 89.63% |
| Aromatase binding | + | 0.7500 | 75.00% |
| PPAR gamma | + | 0.5415 | 54.15% |
| Honey bee toxicity | - | 0.6598 | 65.98% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.02% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.33% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 95.70% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 94.03% | 91.19% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.02% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.63% | 95.56% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 88.58% | 94.08% |
| CHEMBL1871 | P10275 | Androgen Receptor | 88.54% | 96.43% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.31% | 97.25% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 87.85% | 85.14% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.94% | 97.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.96% | 86.33% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 83.91% | 91.07% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.36% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.65% | 89.00% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 81.57% | 94.62% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.82% | 95.89% |
| CHEMBL5028 | O14672 | ADAM10 | 80.54% | 97.50% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.39% | 92.94% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 80.30% | 94.97% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73837736 |
| LOTUS | LTS0170811 |
| wikiData | Q105314911 |