[(8R,9S,10R,12R,13R,14S,17R)-17-[(2R)-4-[(2S)-3,3-dimethyloxiran-2-yl]butan-2-yl]-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] acetate
| Internal ID | 530c43fc-5d39-4277-b0ef-e08e5f499a14 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Cholestane steroids > Cholesterols and derivatives |
| IUPAC Name | [(8R,9S,10R,12R,13R,14S,17R)-17-[(2R)-4-[(2S)-3,3-dimethyloxiran-2-yl]butan-2-yl]-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] acetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H44O4/c1-17(7-12-25-27(3,4)33-25)22-10-11-23-21-9-8-19-15-20(31)13-14-28(19,5)24(21)16-26(29(22,23)6)32-18(2)30/h15,17,21-26H,7-14,16H2,1-6H3/t17-,21+,22-,23+,24+,25+,26-,28+,29-/m1/s1 |
| InChI Key | DMYGYNZMARKXOI-SQPKMRKBSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C29H44O4 |
| Molecular Weight | 456.70 g/mol |
| Exact Mass | 456.32395988 g/mol |
| Topological Polar Surface Area (TPSA) | 55.90 Ų |
| XlogP | 5.80 |
| Atomic LogP (AlogP) | 6.27 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of [(8R,9S,10R,12R,13R,14S,17R)-17-[(2R)-4-[(2S)-3,3-dimethyloxiran-2-yl]butan-2-yl]-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] acetate](https://plantaedb.com/storage/docs/compounds/2023/11/54ed58c0-85bd-11ee-ab7c-6bb3d9634ac6.jpg "2D Structure of [(8R,9S,10R,12R,13R,14S,17R)-17-[(2R)-4-[(2S)-3,3-dimethyloxiran-2-yl]butan-2-yl]-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] acetate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9927 | 99.27% |
| Caco-2 | - | 0.5577 | 55.77% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | - | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7652 | 76.52% |
| OATP2B1 inhibitior | - | 0.8674 | 86.74% |
| OATP1B1 inhibitior | + | 0.8800 | 88.00% |
| OATP1B3 inhibitior | + | 0.8326 | 83.26% |
| MATE1 inhibitior | + | 0.5200 | 52.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.9540 | 95.40% |
| P-glycoprotein inhibitior | + | 0.7880 | 78.80% |
| P-glycoprotein substrate | - | 0.5616 | 56.16% |
| CYP3A4 substrate | + | 0.7391 | 73.91% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.9003 | 90.03% |
| CYP3A4 inhibition | - | 0.7121 | 71.21% |
| CYP2C9 inhibition | - | 0.7432 | 74.32% |
| CYP2C19 inhibition | - | 0.7799 | 77.99% |
| CYP2D6 inhibition | - | 0.9444 | 94.44% |
| CYP1A2 inhibition | - | 0.7756 | 77.56% |
| CYP2C8 inhibition | + | 0.4680 | 46.80% |
| CYP inhibitory promiscuity | - | 0.7299 | 72.99% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.6583 | 65.83% |
| Eye corrosion | - | 0.9903 | 99.03% |
| Eye irritation | - | 0.9423 | 94.23% |
| Skin irritation | - | 0.5303 | 53.03% |
| Skin corrosion | - | 0.9395 | 93.95% |
| Ames mutagenesis | - | 0.7174 | 71.74% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4093 | 40.93% |
| Micronuclear | - | 0.5400 | 54.00% |
| Hepatotoxicity | - | 0.6067 | 60.67% |
| skin sensitisation | - | 0.6633 | 66.33% |
| Respiratory toxicity | + | 0.9333 | 93.33% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.8125 | 81.25% |
| Nephrotoxicity | - | 0.7671 | 76.71% |
| Acute Oral Toxicity (c) | III | 0.7883 | 78.83% |
| Estrogen receptor binding | + | 0.8449 | 84.49% |
| Androgen receptor binding | + | 0.8039 | 80.39% |
| Thyroid receptor binding | + | 0.5683 | 56.83% |
| Glucocorticoid receptor binding | + | 0.8940 | 89.40% |
| Aromatase binding | + | 0.7788 | 77.88% |
| PPAR gamma | + | 0.7339 | 73.39% |
| Honey bee toxicity | - | 0.6610 | 66.10% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| 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 | 99.23% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.89% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.20% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 94.40% | 100.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.79% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.78% | 97.09% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 90.66% | 91.19% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.76% | 95.89% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.36% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.87% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 86.73% | 89.00% |
| CHEMBL2373 | P21730 | C5a anaphylatoxin chemotactic receptor | 86.48% | 92.62% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.21% | 95.56% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 85.27% | 93.04% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 84.89% | 85.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.61% | 94.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.83% | 96.43% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 83.70% | 97.14% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 80.42% | 94.78% |
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 | 163029155 |
| LOTUS | LTS0121698 |
| wikiData | Q104985395 |