(8S,9S,10R,13R,14S,17R)-17-[(2R,3E,5S)-5,6-dimethylhepta-3,6-dien-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
| Internal ID | 8658ceff-57fb-4fb2-887f-6589f922d35d |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Ergostane steroids > Ergosterols and derivatives |
| IUPAC Name | (8S,9S,10R,13R,14S,17R)-17-[(2R,3E,5S)-5,6-dimethylhepta-3,6-dien-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C28H42O/c1-18(2)19(3)7-8-20(4)24-11-12-25-23-10-9-21-17-22(29)13-15-27(21,5)26(23)14-16-28(24,25)6/h7-8,17,19-20,23-26H,1,9-16H2,2-6H3/b8-7+/t19-,20+,23-,24+,25-,26-,27-,28+/m0/s1 |
| InChI Key | CRXJXSWSYYZWJX-ADBSWBDJSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C28H42O |
| Molecular Weight | 394.60 g/mol |
| Exact Mass | 394.323565959 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 8.10 |
| Atomic LogP (AlogP) | 7.54 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (8S,9S,10R,13R,14S,17R)-17-[(2R,3E,5S)-5,6-dimethylhepta-3,6-dien-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/90e91450-8465-11ee-bedd-29f1279c1774.jpg "2D Structure of (8S,9S,10R,13R,14S,17R)-17-[(2R,3E,5S)-5,6-dimethylhepta-3,6-dien-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.5874 | 58.74% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.4354 | 43.54% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9073 | 90.73% |
| OATP1B3 inhibitior | + | 0.9144 | 91.44% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | + | 0.6250 | 62.50% |
| BSEP inhibitior | + | 0.9476 | 94.76% |
| P-glycoprotein inhibitior | + | 0.7786 | 77.86% |
| P-glycoprotein substrate | - | 0.7807 | 78.07% |
| CYP3A4 substrate | + | 0.7545 | 75.45% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8843 | 88.43% |
| CYP3A4 inhibition | - | 0.8198 | 81.98% |
| CYP2C9 inhibition | - | 0.8726 | 87.26% |
| CYP2C19 inhibition | - | 0.6060 | 60.60% |
| CYP2D6 inhibition | - | 0.9541 | 95.41% |
| CYP1A2 inhibition | - | 0.8063 | 80.63% |
| CYP2C8 inhibition | - | 0.8255 | 82.55% |
| CYP inhibitory promiscuity | - | 0.8066 | 80.66% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.4466 | 44.66% |
| Eye corrosion | - | 0.9839 | 98.39% |
| Eye irritation | - | 0.9805 | 98.05% |
| Skin irritation | + | 0.6323 | 63.23% |
| Skin corrosion | - | 0.9707 | 97.07% |
| Ames mutagenesis | - | 0.8800 | 88.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8347 | 83.47% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | + | 0.7217 | 72.17% |
| skin sensitisation | + | 0.7473 | 74.73% |
| Respiratory toxicity | + | 0.9222 | 92.22% |
| Reproductive toxicity | + | 0.9333 | 93.33% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.8625 | 86.25% |
| Acute Oral Toxicity (c) | III | 0.7999 | 79.99% |
| Estrogen receptor binding | + | 0.9021 | 90.21% |
| Androgen receptor binding | + | 0.8610 | 86.10% |
| Thyroid receptor binding | + | 0.7549 | 75.49% |
| Glucocorticoid receptor binding | + | 0.8039 | 80.39% |
| Aromatase binding | + | 0.6107 | 61.07% |
| PPAR gamma | + | 0.6573 | 65.73% |
| Honey bee toxicity | - | 0.6766 | 67.66% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9950 | 99.50% |
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 | 97.12% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 96.57% | 100.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.68% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.93% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.09% | 97.25% |
| CHEMBL1871 | P10275 | Androgen Receptor | 93.85% | 96.43% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.90% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.76% | 98.95% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.39% | 95.89% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 88.41% | 85.30% |
| CHEMBL4225 | P49760 | Dual specificity protein kinase CLK2 | 87.48% | 80.96% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 85.85% | 94.78% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.47% | 82.69% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.48% | 91.19% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 82.12% | 97.09% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 81.58% | 97.05% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 80.96% | 89.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.58% | 90.71% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.08% | 95.89% |
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 | 162912791 |
| LOTUS | LTS0251183 |
| wikiData | Q104968990 |