(24S)-Ethylcholesta-7,9(11),22(E)-Triene-3B-Ol
| Internal ID | 08968f38-3e82-4be7-96fb-628be5478318 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives |
| IUPAC Name | (3S,8S,10S,13R,14S,17R)-17-[(E,2R,5S)-5-ethyl-6-methylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,5,8,12,14,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-3-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C29H46O/c1-7-21(19(2)3)9-8-20(4)25-12-13-26-24-11-10-22-18-23(30)14-16-28(22,5)27(24)15-17-29(25,26)6/h8-11,15,19-26,30H,7,12-14,16-18H2,1-6H3/b9-8+/t20-,21-,22?,23+,24+,25-,26+,28+,29-/m1/s1 |
| InChI Key | ZFRLPKWDPDXIMP-BLDYNFBXSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C29H46O |
| Molecular Weight | 410.70 g/mol |
| Exact Mass | 410.354866087 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 8.00 |
| Atomic LogP (AlogP) | 7.58 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| BDBM50176473 |
| PD177932 |
| (24S)-ethylcholesta-7,9(11),22(E)-triene-3b-ol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.5331 | 53.31% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.4691 | 46.91% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8221 | 82.21% |
| OATP1B3 inhibitior | + | 0.9820 | 98.20% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.8390 | 83.90% |
| P-glycoprotein inhibitior | + | 0.5826 | 58.26% |
| P-glycoprotein substrate | + | 0.5923 | 59.23% |
| CYP3A4 substrate | + | 0.6665 | 66.65% |
| CYP2C9 substrate | - | 0.6197 | 61.97% |
| CYP2D6 substrate | - | 0.7147 | 71.47% |
| CYP3A4 inhibition | - | 0.8309 | 83.09% |
| CYP2C9 inhibition | - | 0.9125 | 91.25% |
| CYP2C19 inhibition | - | 0.9025 | 90.25% |
| CYP2D6 inhibition | - | 0.9346 | 93.46% |
| CYP1A2 inhibition | - | 0.9291 | 92.91% |
| CYP2C8 inhibition | + | 0.4674 | 46.74% |
| CYP inhibitory promiscuity | - | 0.5244 | 52.44% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9700 | 97.00% |
| Carcinogenicity (trinary) | Non-required | 0.5888 | 58.88% |
| Eye corrosion | - | 0.9886 | 98.86% |
| Eye irritation | - | 0.9597 | 95.97% |
| Skin irritation | + | 0.5270 | 52.70% |
| Skin corrosion | - | 0.9561 | 95.61% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3650 | 36.50% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.5963 | 59.63% |
| skin sensitisation | + | 0.6416 | 64.16% |
| Respiratory toxicity | + | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.8992 | 89.92% |
| Acute Oral Toxicity (c) | I | 0.4287 | 42.87% |
| Estrogen receptor binding | + | 0.8069 | 80.69% |
| Androgen receptor binding | + | 0.6459 | 64.59% |
| Thyroid receptor binding | + | 0.6156 | 61.56% |
| Glucocorticoid receptor binding | + | 0.6997 | 69.97% |
| Aromatase binding | - | 0.6159 | 61.59% |
| PPAR gamma | - | 0.5315 | 53.15% |
| Honey bee toxicity | - | 0.8052 | 80.52% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9917 | 99.17% |
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 | 97.93% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.66% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.62% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.26% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 91.94% | 97.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 91.87% | 97.79% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.78% | 98.95% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.80% | 95.93% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.66% | 94.45% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 87.54% | 98.35% |
| CHEMBL1871 | P10275 | Androgen Receptor | 86.99% | 96.43% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.54% | 95.89% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.27% | 95.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 86.15% | 100.00% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 84.80% | 97.50% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.03% | 100.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 81.98% | 89.62% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 81.90% | 95.89% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 80.63% | 92.86% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 80.02% | 95.58% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 44407193 |
| LOTUS | LTS0029807 |
| wikiData | Q105374619 |