(3beta,24R,24'R)-Fucosterol epoxide
| Internal ID | 81840641-ca97-4bfe-8d90-4548469d8970 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > C24-propyl sterols and derivatives |
| IUPAC Name | (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-4-[(2R,3R)-3-methyl-2-propan-2-yloxiran-2-yl]butan-2-yl]-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/C29H48O2/c1-18(2)29(20(4)31-29)16-11-19(3)24-9-10-25-23-8-7-21-17-22(30)12-14-27(21,5)26(23)13-15-28(24,25)6/h7,18-20,22-26,30H,8-17H2,1-6H3/t19-,20-,22+,23+,24-,25+,26+,27+,28-,29-/m1/s1 |
| InChI Key | XUBCLKHKJZCPFZ-UMKPQZCOSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C29H48O2 |
| Molecular Weight | 428.70 g/mol |
| Exact Mass | 428.365430770 g/mol |
| Topological Polar Surface Area (TPSA) | 32.80 Ų |
| XlogP | 7.60 |
| Atomic LogP (AlogP) | 7.16 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| (24R,28R)-Fucosterol epoxide |
| (24R,24'R)-Fucosterol epoxide |
| (24R,28R)-24,28-epoxystigmast-5-en-3beta-ol |
| 24R,28R-epoxystigmast-5-en-3beta-ol |
| CHEBI:15577 |
| (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-[(2R)-4-[(2R,3R)-3-methyl-2-propan-2-yloxiran-2-yl]butan-2-yl]-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol |
| (3S,8S,9S,10R,13R,14S,17R)-10,13-dimethyl-17-((2R)-4-((2R,3R)-3-methyl-2-propan-2-yloxiran-2-yl)butan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta(a)phenanthren-3-ol |
| RefChem:1050177 |
| (24R,24(1)R)-fucosterol epoxide |
| (3beta,24R,28R)-24,28-Epoxystigmast-5-en-3-ol |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | - | 0.5424 | 54.24% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5230 | 52.30% |
| OATP2B1 inhibitior | - | 0.7200 | 72.00% |
| OATP1B1 inhibitior | + | 0.9189 | 91.89% |
| OATP1B3 inhibitior | + | 0.9656 | 96.56% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | + | 0.7180 | 71.80% |
| P-glycoprotein inhibitior | - | 0.5406 | 54.06% |
| P-glycoprotein substrate | + | 0.7819 | 78.19% |
| CYP3A4 substrate | + | 0.7411 | 74.11% |
| CYP2C9 substrate | - | 0.6206 | 62.06% |
| CYP2D6 substrate | - | 0.7163 | 71.63% |
| CYP3A4 inhibition | - | 0.7518 | 75.18% |
| CYP2C9 inhibition | - | 0.7989 | 79.89% |
| CYP2C19 inhibition | - | 0.7401 | 74.01% |
| CYP2D6 inhibition | - | 0.9350 | 93.50% |
| CYP1A2 inhibition | - | 0.7767 | 77.67% |
| CYP2C8 inhibition | + | 0.4443 | 44.43% |
| CYP inhibitory promiscuity | - | 0.6993 | 69.93% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9400 | 94.00% |
| Carcinogenicity (trinary) | Non-required | 0.5837 | 58.37% |
| Eye corrosion | - | 0.9887 | 98.87% |
| Eye irritation | - | 0.9560 | 95.60% |
| Skin irritation | - | 0.5705 | 57.05% |
| Skin corrosion | - | 0.9422 | 94.22% |
| Ames mutagenesis | - | 0.8700 | 87.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3855 | 38.55% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.5310 | 53.10% |
| skin sensitisation | + | 0.5000 | 50.00% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.7788 | 77.88% |
| Acute Oral Toxicity (c) | III | 0.5263 | 52.63% |
| Estrogen receptor binding | + | 0.8080 | 80.80% |
| Androgen receptor binding | + | 0.7758 | 77.58% |
| Thyroid receptor binding | + | 0.6710 | 67.10% |
| Glucocorticoid receptor binding | + | 0.8163 | 81.63% |
| Aromatase binding | + | 0.5753 | 57.53% |
| PPAR gamma | - | 0.5065 | 50.65% |
| Honey bee toxicity | - | 0.7336 | 73.36% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9668 | 96.68% |
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 | 97.48% | 96.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 96.04% | 95.93% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.72% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.97% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.68% | 98.95% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 91.88% | 93.56% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 91.83% | 89.05% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 90.73% | 100.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.18% | 97.09% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 89.16% | 95.89% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.06% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.77% | 90.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.24% | 90.71% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 83.10% | 98.46% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 82.61% | 98.05% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 82.45% | 98.10% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.91% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.51% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.56% | 97.14% |
| CHEMBL3351 | Q13085 | Acetyl-CoA carboxylase 1 | 80.37% | 93.04% |
| CHEMBL1871 | P10275 | Androgen Receptor | 80.36% | 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 | 440161 |
| LOTUS | LTS0197856 |
| wikiData | Q27098114 |