(3S,5S,8R,9R,10S,13R,14S,17R)-13-methyl-17-[(E,2R)-5-methylhex-3-en-2-yl]-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol
| Internal ID | 656f6beb-d3e7-4c95-a4bf-c9e37b3284f0 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Pregnane steroids > Gluco/mineralocorticoids, progestogins and derivatives |
| IUPAC Name | (3S,5S,8R,9R,10S,13R,14S,17R)-13-methyl-17-[(E,2R)-5-methylhex-3-en-2-yl]-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C25H42O/c1-16(2)5-6-17(3)23-11-12-24-22-9-7-18-15-19(26)8-10-20(18)21(22)13-14-25(23,24)4/h5-6,16-24,26H,7-15H2,1-4H3/b6-5+/t17-,18+,19+,20+,21-,22-,23-,24+,25-/m1/s1 |
| InChI Key | UPLFAPLODUYLJO-ZOIFDFPKSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C25H42O |
| Molecular Weight | 358.60 g/mol |
| Exact Mass | 358.323565959 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 7.60 |
| Atomic LogP (AlogP) | 6.46 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (3S,5S,8R,9R,10S,13R,14S,17R)-13-methyl-17-[(E,2R)-5-methylhex-3-en-2-yl]-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/bb191700-7f6f-11ee-aa88-8335fca4333d.jpg "2D Structure of (3S,5S,8R,9R,10S,13R,14S,17R)-13-methyl-17-[(E,2R)-5-methylhex-3-en-2-yl]-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.5342 | 53.42% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Lysosomes | 0.4627 | 46.27% |
| OATP2B1 inhibitior | - | 0.8613 | 86.13% |
| OATP1B1 inhibitior | + | 0.8434 | 84.34% |
| OATP1B3 inhibitior | + | 0.9170 | 91.70% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.6691 | 66.91% |
| P-glycoprotein inhibitior | - | 0.7427 | 74.27% |
| P-glycoprotein substrate | - | 0.6847 | 68.47% |
| CYP3A4 substrate | + | 0.6975 | 69.75% |
| CYP2C9 substrate | - | 0.6197 | 61.97% |
| CYP2D6 substrate | - | 0.7147 | 71.47% |
| CYP3A4 inhibition | - | 0.9084 | 90.84% |
| CYP2C9 inhibition | - | 0.8037 | 80.37% |
| CYP2C19 inhibition | - | 0.7233 | 72.33% |
| CYP2D6 inhibition | - | 0.9666 | 96.66% |
| CYP1A2 inhibition | - | 0.6787 | 67.87% |
| CYP2C8 inhibition | - | 0.8023 | 80.23% |
| CYP inhibitory promiscuity | - | 0.8450 | 84.50% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.5969 | 59.69% |
| Eye corrosion | - | 0.9796 | 97.96% |
| Eye irritation | - | 0.9641 | 96.41% |
| Skin irritation | + | 0.7395 | 73.95% |
| Skin corrosion | - | 0.9253 | 92.53% |
| Ames mutagenesis | - | 0.6644 | 66.44% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4519 | 45.19% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | - | 0.5269 | 52.69% |
| skin sensitisation | + | 0.6305 | 63.05% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.8773 | 87.73% |
| Acute Oral Toxicity (c) | III | 0.8039 | 80.39% |
| Estrogen receptor binding | + | 0.8025 | 80.25% |
| Androgen receptor binding | + | 0.7602 | 76.02% |
| Thyroid receptor binding | + | 0.6965 | 69.65% |
| Glucocorticoid receptor binding | + | 0.6397 | 63.97% |
| Aromatase binding | - | 0.5627 | 56.27% |
| PPAR gamma | - | 0.5100 | 51.00% |
| Honey bee toxicity | - | 0.5912 | 59.12% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9816 | 98.16% |
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 |
|---|---|---|---|---|
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 96.67% | 95.58% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.94% | 95.93% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.81% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.11% | 97.25% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 90.91% | 96.61% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 89.69% | 85.31% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.61% | 94.45% |
| CHEMBL284 | P27487 | Dipeptidyl peptidase IV | 89.08% | 95.69% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 88.95% | 82.69% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.86% | 90.17% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 88.62% | 98.10% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.96% | 97.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 87.42% | 96.38% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 86.16% | 95.89% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 85.86% | 98.35% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 85.44% | 97.47% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 85.20% | 92.86% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 84.90% | 98.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 84.72% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.71% | 100.00% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 83.30% | 92.88% |
| CHEMBL236 | P41143 | Delta opioid receptor | 82.94% | 99.35% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.45% | 90.71% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 82.29% | 99.18% |
| CHEMBL5469 | Q14289 | Protein tyrosine kinase 2 beta | 82.18% | 91.03% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 81.89% | 95.71% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 81.75% | 94.78% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 81.30% | 95.00% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.29% | 96.43% |
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 | 162851585 |
| LOTUS | LTS0108380 |
| wikiData | Q105276852 |