(8S,9S,13R,14S,17R)-17-ethenyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol
| Internal ID | d550265b-57de-4474-b8f2-027c864d78e9 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Pregnane steroids > Gluco/mineralocorticoids, progestogins and derivatives |
| IUPAC Name | (8S,9S,13R,14S,17R)-17-ethenyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol |
| SMILES (Canonical) | CC12CCC3C(C1CCC2C=C)CCC4=C3C=CC(=C4)O |
| SMILES (Isomeric) | C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2C=C)CCC4=C3C=CC(=C4)O |
| InChI | InChI=1S/C20H26O/c1-3-14-5-9-19-18-7-4-13-12-15(21)6-8-16(13)17(18)10-11-20(14,19)2/h3,6,8,12,14,17-19,21H,1,4-5,7,9-11H2,2H3/t14-,17+,18+,19-,20+/m0/s1 |
| InChI Key | CQAJPFMQZHVEQK-JLTFKRJCSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C20H26O |
| Molecular Weight | 282.40 g/mol |
| Exact Mass | 282.198365449 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 6.00 |
| Atomic LogP (AlogP) | 5.05 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| CHEMBL1627832 |
![2D Structure of (8S,9S,13R,14S,17R)-17-ethenyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/3f278a90-8666-11ee-b49d-63f8a9c56cb0.jpg "2D Structure of (8S,9S,13R,14S,17R)-17-ethenyl-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.8877 | 88.77% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.8571 | 85.71% |
| Subcellular localzation | Mitochondria | 0.4994 | 49.94% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8840 | 88.40% |
| OATP1B3 inhibitior | + | 0.9245 | 92.45% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.5250 | 52.50% |
| BSEP inhibitior | - | 0.7879 | 78.79% |
| P-glycoprotein inhibitior | - | 0.8009 | 80.09% |
| P-glycoprotein substrate | - | 0.6624 | 66.24% |
| CYP3A4 substrate | + | 0.7511 | 75.11% |
| CYP2C9 substrate | - | 0.5914 | 59.14% |
| CYP2D6 substrate | + | 0.3979 | 39.79% |
| CYP3A4 inhibition | - | 0.8156 | 81.56% |
| CYP2C9 inhibition | - | 0.7682 | 76.82% |
| CYP2C19 inhibition | - | 0.5231 | 52.31% |
| CYP2D6 inhibition | - | 0.9175 | 91.75% |
| CYP1A2 inhibition | + | 0.8544 | 85.44% |
| CYP2C8 inhibition | + | 0.9576 | 95.76% |
| CYP inhibitory promiscuity | + | 0.5055 | 50.55% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.6900 | 69.00% |
| Carcinogenicity (trinary) | Danger | 0.4209 | 42.09% |
| Eye corrosion | - | 0.9539 | 95.39% |
| Eye irritation | - | 0.8729 | 87.29% |
| Skin irritation | + | 0.5585 | 55.85% |
| Skin corrosion | - | 0.8028 | 80.28% |
| Ames mutagenesis | - | 0.9700 | 97.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8681 | 86.81% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.6625 | 66.25% |
| skin sensitisation | - | 0.6891 | 68.91% |
| Respiratory toxicity | + | 0.8778 | 87.78% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.7250 | 72.50% |
| Nephrotoxicity | - | 0.9089 | 90.89% |
| Acute Oral Toxicity (c) | III | 0.7576 | 75.76% |
| Estrogen receptor binding | + | 0.9103 | 91.03% |
| Androgen receptor binding | + | 0.8199 | 81.99% |
| Thyroid receptor binding | + | 0.7230 | 72.30% |
| Glucocorticoid receptor binding | + | 0.9003 | 90.03% |
| Aromatase binding | + | 0.8224 | 82.24% |
| PPAR gamma | + | 0.5277 | 52.77% |
| Honey bee toxicity | - | 0.8128 | 81.28% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.7800 | 78.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL242 | Q92731 | Estrogen receptor beta | 99.67% | 98.35% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.79% | 91.11% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 97.65% | 89.05% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.77% | 94.45% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 92.67% | 100.00% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 91.95% | 95.93% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 91.94% | 95.89% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.52% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.35% | 86.33% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 90.32% | 97.64% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.96% | 95.56% |
| CHEMBL240 | Q12809 | HERG | 89.71% | 89.76% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.97% | 97.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.70% | 98.95% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 87.27% | 93.40% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.84% | 95.89% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 85.44% | 89.62% |
| CHEMBL3713062 | P10646 | Tissue factor pathway inhibitor | 85.25% | 97.33% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 84.55% | 91.79% |
| CHEMBL238 | Q01959 | Dopamine transporter | 83.61% | 95.88% |
| CHEMBL3227 | P41594 | Metabotropic glutamate receptor 5 | 82.50% | 96.42% |
| CHEMBL233 | P35372 | Mu opioid receptor | 81.26% | 97.93% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 80.83% | 99.18% |
| CHEMBL5852 | Q96P65 | Pyroglutamylated RFamide peptide receptor | 80.64% | 85.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.08% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 14541042 |
| LOTUS | LTS0174741 |
| wikiData | Q104967874 |