[(3R,7S,8S,9S,10R,11R,13R,14S,17R)-17-ethenyl-7,11-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
| Internal ID | 52c9112c-a5e9-49b2-a81f-50d663f79437 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid esters |
| IUPAC Name | [(3R,7S,8S,9S,10R,11R,13R,14S,17R)-17-ethenyl-7,11-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H34O4/c1-5-14-6-7-17-20-18(25)11-15-10-16(27-13(2)24)8-9-22(15,3)21(20)19(26)12-23(14,17)4/h5,11,14,16-21,25-26H,1,6-10,12H2,2-4H3/t14-,16+,17-,18+,19+,20+,21-,22-,23+/m0/s1 |
| InChI Key | KIOFINGEIWYSNY-HGDOQPSOSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H34O4 |
| Molecular Weight | 374.50 g/mol |
| Exact Mass | 374.24570956 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 3.62 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of [(3R,7S,8S,9S,10R,11R,13R,14S,17R)-17-ethenyl-7,11-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/55fc4060-859a-11ee-bb81-0782bbfe1ee2.jpg "2D Structure of [(3R,7S,8S,9S,10R,11R,13R,14S,17R)-17-ethenyl-7,11-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9912 | 99.12% |
| Caco-2 | - | 0.6337 | 63.37% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7305 | 73.05% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8866 | 88.66% |
| OATP1B3 inhibitior | - | 0.2596 | 25.96% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.7784 | 77.84% |
| P-glycoprotein inhibitior | - | 0.7100 | 71.00% |
| P-glycoprotein substrate | - | 0.7419 | 74.19% |
| CYP3A4 substrate | + | 0.7156 | 71.56% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8465 | 84.65% |
| CYP3A4 inhibition | - | 0.7802 | 78.02% |
| CYP2C9 inhibition | - | 0.8894 | 88.94% |
| CYP2C19 inhibition | - | 0.9250 | 92.50% |
| CYP2D6 inhibition | - | 0.9370 | 93.70% |
| CYP1A2 inhibition | - | 0.6420 | 64.20% |
| CYP2C8 inhibition | + | 0.4551 | 45.51% |
| CYP inhibitory promiscuity | - | 0.8962 | 89.62% |
| UGT catelyzed | + | 1.0000 | 100.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.6182 | 61.82% |
| Eye corrosion | - | 0.9943 | 99.43% |
| Eye irritation | - | 0.9665 | 96.65% |
| Skin irritation | + | 0.7444 | 74.44% |
| Skin corrosion | - | 0.9555 | 95.55% |
| Ames mutagenesis | - | 0.6653 | 66.53% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4413 | 44.13% |
| Micronuclear | - | 0.7400 | 74.00% |
| Hepatotoxicity | - | 0.6431 | 64.31% |
| skin sensitisation | - | 0.7436 | 74.36% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | + | 0.6806 | 68.06% |
| Acute Oral Toxicity (c) | III | 0.7028 | 70.28% |
| Estrogen receptor binding | + | 0.8645 | 86.45% |
| Androgen receptor binding | + | 0.5885 | 58.85% |
| Thyroid receptor binding | - | 0.6067 | 60.67% |
| Glucocorticoid receptor binding | + | 0.8041 | 80.41% |
| Aromatase binding | + | 0.5303 | 53.03% |
| PPAR gamma | - | 0.4832 | 48.32% |
| Honey bee toxicity | - | 0.6912 | 69.12% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| 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 | 97.47% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.71% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 95.95% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 93.38% | 100.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.27% | 85.14% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.29% | 95.89% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 88.23% | 93.04% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 87.73% | 94.62% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.66% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.43% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.87% | 98.95% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.48% | 91.07% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.23% | 92.94% |
| CHEMBL5028 | O14672 | ADAM10 | 83.93% | 97.50% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.68% | 86.33% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 82.64% | 94.08% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 81.96% | 97.09% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.10% | 89.00% |
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 | 10547446 |
| LOTUS | LTS0150179 |
| wikiData | Q105141615 |