(17-Ethenyl-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl) acetate
| Internal ID | ebf66d32-1343-4c2e-a6b2-de4e68969ff6 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Pregnane steroids > Gluco/mineralocorticoids, progestogins and derivatives |
| IUPAC Name | (17-ethenyl-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl) acetate |
| SMILES (Canonical) | CC(=O)OC1CC2(C(CCC2C3C1C4(CCC(=O)CC4CC3)C)C=C)C |
| SMILES (Isomeric) | CC(=O)OC1CC2(C(CCC2C3C1C4(CCC(=O)CC4CC3)C)C=C)C |
| InChI | InChI=1S/C23H34O3/c1-5-15-7-9-19-18-8-6-16-12-17(25)10-11-22(16,3)21(18)20(26-14(2)24)13-23(15,19)4/h5,15-16,18-21H,1,6-13H2,2-4H3 |
| InChI Key | VCZHFVRVUHREAP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H34O3 |
| Molecular Weight | 358.50 g/mol |
| Exact Mass | 358.25079494 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 4.94 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of (17-Ethenyl-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl) acetate](https://plantaedb.com/storage/docs/compounds/2023/11/f66a3080-8566-11ee-98a0-7b5fb7fc23d3.jpg "2D Structure of (17-Ethenyl-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-11-yl) acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9959 | 99.59% |
| Caco-2 | + | 0.6421 | 64.21% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6919 | 69.19% |
| OATP2B1 inhibitior | - | 0.8731 | 87.31% |
| OATP1B1 inhibitior | + | 0.8873 | 88.73% |
| OATP1B3 inhibitior | + | 0.9237 | 92.37% |
| MATE1 inhibitior | - | 0.7000 | 70.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | + | 0.8282 | 82.82% |
| P-glycoprotein inhibitior | + | 0.6758 | 67.58% |
| P-glycoprotein substrate | - | 0.7259 | 72.59% |
| CYP3A4 substrate | + | 0.7274 | 72.74% |
| CYP2C9 substrate | - | 0.8017 | 80.17% |
| CYP2D6 substrate | - | 0.8590 | 85.90% |
| CYP3A4 inhibition | - | 0.6882 | 68.82% |
| CYP2C9 inhibition | - | 0.8885 | 88.85% |
| CYP2C19 inhibition | - | 0.6187 | 61.87% |
| CYP2D6 inhibition | - | 0.9677 | 96.77% |
| CYP1A2 inhibition | - | 0.9083 | 90.83% |
| CYP2C8 inhibition | - | 0.5923 | 59.23% |
| CYP inhibitory promiscuity | - | 0.9310 | 93.10% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5390 | 53.90% |
| Eye corrosion | - | 0.9856 | 98.56% |
| Eye irritation | - | 0.9396 | 93.96% |
| Skin irritation | + | 0.5817 | 58.17% |
| Skin corrosion | - | 0.9488 | 94.88% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6917 | 69.17% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | + | 0.5250 | 52.50% |
| skin sensitisation | - | 0.6169 | 61.69% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.5193 | 51.93% |
| Acute Oral Toxicity (c) | III | 0.8226 | 82.26% |
| Estrogen receptor binding | + | 0.8237 | 82.37% |
| Androgen receptor binding | + | 0.6431 | 64.31% |
| Thyroid receptor binding | + | 0.7345 | 73.45% |
| Glucocorticoid receptor binding | + | 0.8576 | 85.76% |
| Aromatase binding | + | 0.7271 | 72.71% |
| PPAR gamma | - | 0.4896 | 48.96% |
| Honey bee toxicity | - | 0.6971 | 69.71% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| 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 | 97.20% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.45% | 94.45% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.92% | 96.09% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.27% | 100.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.79% | 95.56% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 88.66% | 97.05% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 87.33% | 91.19% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.33% | 98.95% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.26% | 93.04% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 82.84% | 96.38% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 82.66% | 95.89% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.46% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.17% | 95.89% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.54% | 97.09% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.50% | 92.94% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.11% | 91.07% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 74394403 |
| LOTUS | LTS0107924 |
| wikiData | Q105284039 |