17-(5-Ethyl-6-methylhept-3-en-2-yl)-13-methyl-1,2,3,4,5,6,7,8,9,10,11,12,14,15,16,17-hexadecahydrocyclopenta[a]phenanthren-3-ol
| Internal ID | 71dbbc7a-b205-481c-bd51-f6c3bfee83d9 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives |
| IUPAC Name | 17-(5-ethyl-6-methylhept-3-en-2-yl)-13-methyl-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/C28H48O/c1-6-20(18(2)3)8-7-19(4)26-13-14-27-25-11-9-21-17-22(29)10-12-23(21)24(25)15-16-28(26,27)5/h7-8,18-27,29H,6,9-17H2,1-5H3 |
| InChI Key | WBTPOQYEYUEYSR-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C28H48O |
| Molecular Weight | 400.70 g/mol |
| Exact Mass | 400.370516150 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 9.00 |
| Atomic LogP (AlogP) | 7.49 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 17-(5-Ethyl-6-methylhept-3-en-2-yl)-13-methyl-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/2023/11/80927000-8088-11ee-8dab-617b9bee9622.jpg "2D Structure of 17-(5-Ethyl-6-methylhept-3-en-2-yl)-13-methyl-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 | + | 0.5285 | 52.85% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.5064 | 50.64% |
| OATP2B1 inhibitior | - | 0.8621 | 86.21% |
| OATP1B1 inhibitior | + | 0.8424 | 84.24% |
| OATP1B3 inhibitior | + | 0.9622 | 96.22% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.6677 | 66.77% |
| P-glycoprotein inhibitior | - | 0.6281 | 62.81% |
| P-glycoprotein substrate | - | 0.5409 | 54.09% |
| CYP3A4 substrate | + | 0.6929 | 69.29% |
| CYP2C9 substrate | - | 0.6197 | 61.97% |
| CYP2D6 substrate | - | 0.7147 | 71.47% |
| CYP3A4 inhibition | - | 0.8479 | 84.79% |
| CYP2C9 inhibition | - | 0.8250 | 82.50% |
| CYP2C19 inhibition | - | 0.7526 | 75.26% |
| CYP2D6 inhibition | - | 0.9525 | 95.25% |
| CYP1A2 inhibition | - | 0.7664 | 76.64% |
| CYP2C8 inhibition | - | 0.7180 | 71.80% |
| CYP inhibitory promiscuity | - | 0.5769 | 57.69% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6688 | 66.88% |
| Eye corrosion | - | 0.9812 | 98.12% |
| Eye irritation | - | 0.9621 | 96.21% |
| Skin irritation | + | 0.5681 | 56.81% |
| Skin corrosion | - | 0.9279 | 92.79% |
| Ames mutagenesis | - | 0.6814 | 68.14% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3765 | 37.65% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | - | 0.5817 | 58.17% |
| skin sensitisation | + | 0.6581 | 65.81% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.9121 | 91.21% |
| Acute Oral Toxicity (c) | III | 0.7381 | 73.81% |
| Estrogen receptor binding | + | 0.8218 | 82.18% |
| Androgen receptor binding | + | 0.7698 | 76.98% |
| Thyroid receptor binding | + | 0.6449 | 64.49% |
| Glucocorticoid receptor binding | + | 0.6927 | 69.27% |
| Aromatase binding | - | 0.5190 | 51.90% |
| PPAR gamma | + | 0.5932 | 59.32% |
| Honey bee toxicity | - | 0.6537 | 65.37% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.9891 | 98.91% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 98.71% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.09% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 96.72% | 95.93% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 96.69% | 95.58% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 94.07% | 96.61% |
| CHEMBL236 | P41143 | Delta opioid receptor | 93.89% | 99.35% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.77% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.17% | 97.09% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 91.01% | 96.38% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 90.09% | 92.86% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.36% | 94.45% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 88.66% | 98.10% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 88.57% | 98.75% |
| CHEMBL268 | P43235 | Cathepsin K | 87.75% | 96.85% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 87.68% | 97.47% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 87.60% | 85.31% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 86.29% | 97.50% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 85.94% | 98.35% |
| CHEMBL206 | P03372 | Estrogen receptor alpha | 85.83% | 97.64% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.45% | 100.00% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 85.31% | 95.89% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 85.19% | 82.69% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.20% | 100.00% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 83.94% | 96.77% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 83.41% | 96.47% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.90% | 90.71% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 82.73% | 89.92% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 81.70% | 99.18% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 81.33% | 97.29% |
| CHEMBL5600 | P27448 | Serine/threonine-protein kinase c-TAK1 | 80.83% | 88.81% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 80.77% | 95.00% |
| CHEMBL4370 | P16662 | UDP-glucuronosyltransferase 2B7 | 80.49% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.42% | 91.11% |
| CHEMBL222 | P23975 | Norepinephrine transporter | 80.02% | 96.06% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163082928 |
| LOTUS | LTS0268682 |
| wikiData | Q105301037 |