[(3R,7S,8S,9S,10S,13R,14S,17R)-3-acetyloxy-17-ethenyl-7-hydroxy-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate
| Internal ID | 6afdad37-2fb0-4a19-85a8-68bfe92cebbc |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroid esters |
| IUPAC Name | [(3R,7S,8S,9S,10S,13R,14S,17R)-3-acetyloxy-17-ethenyl-7-hydroxy-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H36O5/c1-5-17-6-7-20-23-21(9-10-24(17,20)4)25(14-29-15(2)26)11-8-19(30-16(3)27)12-18(25)13-22(23)28/h5,13,17,19-23,28H,1,6-12,14H2,2-4H3/t17-,19+,20-,21-,22+,23-,24+,25+/m0/s1 |
| InChI Key | RTLXALQAKKXNKS-RRZFAGEKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H36O5 |
| Molecular Weight | 416.50 g/mol |
| Exact Mass | 416.25627424 g/mol |
| Topological Polar Surface Area (TPSA) | 72.80 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 4.20 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of [(3R,7S,8S,9S,10S,13R,14S,17R)-3-acetyloxy-17-ethenyl-7-hydroxy-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate](https://plantaedb.com/storage/docs/compounds/2023/11/23ffe240-8704-11ee-845b-2de9c54c30d3.jpg "2D Structure of [(3R,7S,8S,9S,10S,13R,14S,17R)-3-acetyloxy-17-ethenyl-7-hydroxy-13-methyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-10-yl]methyl acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9877 | 98.77% |
| Caco-2 | - | 0.6520 | 65.20% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.8627 | 86.27% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8494 | 84.94% |
| OATP1B3 inhibitior | + | 0.8551 | 85.51% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.5271 | 52.71% |
| BSEP inhibitior | + | 0.9092 | 90.92% |
| P-glycoprotein inhibitior | + | 0.5719 | 57.19% |
| P-glycoprotein substrate | - | 0.7296 | 72.96% |
| CYP3A4 substrate | + | 0.7243 | 72.43% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8465 | 84.65% |
| CYP3A4 inhibition | - | 0.7468 | 74.68% |
| CYP2C9 inhibition | - | 0.8954 | 89.54% |
| CYP2C19 inhibition | - | 0.9209 | 92.09% |
| CYP2D6 inhibition | - | 0.9260 | 92.60% |
| CYP1A2 inhibition | - | 0.7217 | 72.17% |
| CYP2C8 inhibition | + | 0.5568 | 55.68% |
| CYP inhibitory promiscuity | - | 0.8372 | 83.72% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.6616 | 66.16% |
| Eye corrosion | - | 0.9929 | 99.29% |
| Eye irritation | - | 0.9454 | 94.54% |
| Skin irritation | + | 0.6858 | 68.58% |
| Skin corrosion | - | 0.9657 | 96.57% |
| Ames mutagenesis | - | 0.6753 | 67.53% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6939 | 69.39% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | - | 0.6806 | 68.06% |
| skin sensitisation | - | 0.8814 | 88.14% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.9667 | 96.67% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.5220 | 52.20% |
| Acute Oral Toxicity (c) | III | 0.8850 | 88.50% |
| Estrogen receptor binding | + | 0.8783 | 87.83% |
| Androgen receptor binding | + | 0.6343 | 63.43% |
| Thyroid receptor binding | - | 0.6046 | 60.46% |
| Glucocorticoid receptor binding | + | 0.8649 | 86.49% |
| Aromatase binding | + | 0.5649 | 56.49% |
| PPAR gamma | + | 0.5407 | 54.07% |
| Honey bee toxicity | - | 0.6827 | 68.27% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.25% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.24% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.36% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.34% | 94.45% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.36% | 95.89% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.08% | 97.25% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 87.80% | 91.07% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 86.29% | 92.94% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 85.17% | 94.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 84.83% | 86.33% |
| CHEMBL5028 | O14672 | ADAM10 | 83.49% | 97.50% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 82.52% | 93.04% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.18% | 91.19% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.11% | 95.56% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 80.64% | 95.93% |
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 | 10549839 |
| LOTUS | LTS0222633 |
| wikiData | Q105245240 |