24E-ethylidene-25-methylcholest-5-en-3beta-ol
| Internal ID | 6d0b3f47-67dc-4e65-aa8e-5dc2a39beb5b |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Stigmastanes and derivatives |
| IUPAC Name | (3S,9S,10R,13R,14S,17R)-17-[(E,2R)-5-tert-butylhept-5-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C30H50O/c1-8-21(28(3,4)5)10-9-20(2)25-13-14-26-24-12-11-22-19-23(31)15-17-29(22,6)27(24)16-18-30(25,26)7/h8,11,20,23-27,31H,9-10,12-19H2,1-7H3/b21-8+/t20-,23+,24?,25-,26+,27+,29+,30-/m1/s1 |
| InChI Key | LGTNGUBXDMOGTF-JPPFHWGDSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C30H50O |
| Molecular Weight | 426.70 g/mol |
| Exact Mass | 426.386166214 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 9.40 |
| Atomic LogP (AlogP) | 8.34 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| 25-methylfucosterol |
| 24E-ethylidene-25-methylcholest-5-en-3beta-ol |
| CHEBI:173027 |
| LMST01040165 |
| (3S,9S,10R,13R,14S,17R)-17-[(E,2R)-5-tert-butylhept-5-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.5610 | 56.10% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.4852 | 48.52% |
| OATP2B1 inhibitior | - | 0.8663 | 86.63% |
| OATP1B1 inhibitior | + | 0.8783 | 87.83% |
| OATP1B3 inhibitior | + | 0.9480 | 94.80% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9197 | 91.97% |
| P-glycoprotein inhibitior | + | 0.5789 | 57.89% |
| P-glycoprotein substrate | + | 0.7970 | 79.70% |
| CYP3A4 substrate | + | 0.7376 | 73.76% |
| CYP2C9 substrate | - | 0.6499 | 64.99% |
| CYP2D6 substrate | - | 0.6843 | 68.43% |
| CYP3A4 inhibition | - | 0.8638 | 86.38% |
| CYP2C9 inhibition | - | 0.9194 | 91.94% |
| CYP2C19 inhibition | - | 0.9177 | 91.77% |
| CYP2D6 inhibition | - | 0.9519 | 95.19% |
| CYP1A2 inhibition | - | 0.9355 | 93.55% |
| CYP2C8 inhibition | + | 0.5057 | 50.57% |
| CYP inhibitory promiscuity | - | 0.6721 | 67.21% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9500 | 95.00% |
| Carcinogenicity (trinary) | Non-required | 0.5893 | 58.93% |
| Eye corrosion | - | 0.9890 | 98.90% |
| Eye irritation | - | 0.9629 | 96.29% |
| Skin irritation | + | 0.5815 | 58.15% |
| Skin corrosion | - | 0.9537 | 95.37% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6717 | 67.17% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | + | 0.6033 | 60.33% |
| skin sensitisation | + | 0.6565 | 65.65% |
| Respiratory toxicity | + | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.9111 | 91.11% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.8888 | 88.88% |
| Acute Oral Toxicity (c) | I | 0.5508 | 55.08% |
| Estrogen receptor binding | + | 0.9047 | 90.47% |
| Androgen receptor binding | + | 0.8274 | 82.74% |
| Thyroid receptor binding | + | 0.7113 | 71.13% |
| Glucocorticoid receptor binding | + | 0.8267 | 82.67% |
| Aromatase binding | + | 0.5835 | 58.35% |
| PPAR gamma | + | 0.6155 | 61.55% |
| Honey bee toxicity | - | 0.7343 | 73.43% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9872 | 98.72% |
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 | 99.07% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.24% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.53% | 98.95% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.12% | 95.93% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 92.28% | 95.89% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.59% | 91.11% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.34% | 93.56% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 91.10% | 100.00% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 87.93% | 89.05% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.45% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.30% | 97.09% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 86.90% | 82.69% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.49% | 94.45% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 84.73% | 97.79% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.38% | 96.43% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 84.26% | 93.04% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.23% | 95.56% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 83.18% | 98.10% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 83.03% | 85.31% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 82.27% | 95.89% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.26% | 89.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.16% | 90.71% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 81.63% | 89.62% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 81.46% | 97.14% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.27% | 90.17% |
| CHEMBL238 | Q01959 | Dopamine transporter | 80.96% | 95.88% |
| CHEMBL216 | P11229 | Muscarinic acetylcholine receptor M1 | 80.78% | 94.23% |
| CHEMBL2959 | Q08881 | Tyrosine-protein kinase ITK/TSK | 80.34% | 95.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 52931389 |
| LOTUS | LTS0152216 |
| wikiData | Q105151576 |