(6s,7s,9r,10r)-6,9-Epoxynonadec-18-ene-7,10-diol
| Internal ID | 03d65bfe-9a00-4bf3-8f6d-6cf356eb1983 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > C-glycosyl compounds |
| IUPAC Name | (2S,3S,5R)-5-[(1R)-1-hydroxydec-9-enyl]-2-pentyloxolan-3-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H36O3/c1-3-5-7-8-9-10-12-13-16(20)19-15-17(21)18(22-19)14-11-6-4-2/h3,16-21H,1,4-15H2,2H3/t16-,17+,18+,19-/m1/s1 |
| InChI Key | ZPHRIOPZYRKRRG-YDZRNGNQSA-N |
| Popularity | 8 references in papers |
| Molecular Formula | C19H36O3 |
| Molecular Weight | 312.50 g/mol |
| Exact Mass | 312.26644501 g/mol |
| Topological Polar Surface Area (TPSA) | 49.70 Ų |
| XlogP | 5.40 |
| Atomic LogP (AlogP) | 4.36 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9795 | 97.95% |
| Caco-2 | - | 0.6115 | 61.15% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.5088 | 50.88% |
| OATP2B1 inhibitior | - | 0.8539 | 85.39% |
| OATP1B1 inhibitior | + | 0.9069 | 90.69% |
| OATP1B3 inhibitior | + | 0.9383 | 93.83% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.7575 | 75.75% |
| P-glycoprotein inhibitior | - | 0.8873 | 88.73% |
| P-glycoprotein substrate | - | 0.7039 | 70.39% |
| CYP3A4 substrate | + | 0.5679 | 56.79% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7348 | 73.48% |
| CYP3A4 inhibition | - | 0.7737 | 77.37% |
| CYP2C9 inhibition | - | 0.8578 | 85.78% |
| CYP2C19 inhibition | - | 0.6324 | 63.24% |
| CYP2D6 inhibition | - | 0.9215 | 92.15% |
| CYP1A2 inhibition | - | 0.7064 | 70.64% |
| CYP2C8 inhibition | - | 0.8127 | 81.27% |
| CYP inhibitory promiscuity | - | 0.7671 | 76.71% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9300 | 93.00% |
| Carcinogenicity (trinary) | Non-required | 0.6087 | 60.87% |
| Eye corrosion | - | 0.9647 | 96.47% |
| Eye irritation | - | 0.8707 | 87.07% |
| Skin irritation | + | 0.6076 | 60.76% |
| Skin corrosion | - | 0.8157 | 81.57% |
| Ames mutagenesis | - | 0.8278 | 82.78% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6530 | 65.30% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.6862 | 68.62% |
| skin sensitisation | - | 0.7236 | 72.36% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.5333 | 53.33% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | + | 0.5205 | 52.05% |
| Acute Oral Toxicity (c) | III | 0.5940 | 59.40% |
| Estrogen receptor binding | - | 0.5000 | 50.00% |
| Androgen receptor binding | - | 0.7045 | 70.45% |
| Thyroid receptor binding | + | 0.6060 | 60.60% |
| Glucocorticoid receptor binding | - | 0.5322 | 53.22% |
| Aromatase binding | - | 0.7199 | 71.99% |
| PPAR gamma | + | 0.5524 | 55.24% |
| Honey bee toxicity | - | 0.9053 | 90.53% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | + | 0.6212 | 62.12% |
| Fish aquatic toxicity | + | 0.9380 | 93.80% |
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 | 96.34% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.47% | 98.95% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 93.96% | 97.29% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.92% | 91.11% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 92.15% | 92.86% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 91.52% | 97.25% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.44% | 99.17% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 90.86% | 98.03% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 90.75% | 92.08% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 89.31% | 95.58% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 88.68% | 91.81% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 88.43% | 85.94% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 88.03% | 97.79% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.91% | 97.09% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 87.49% | 92.88% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 87.46% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.99% | 94.45% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.96% | 96.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.16% | 94.73% |
| CHEMBL2730 | P21980 | Protein-glutamine gamma-glutamyltransferase | 86.11% | 92.38% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.42% | 93.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.39% | 90.17% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 84.06% | 89.63% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.63% | 97.21% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 83.31% | 96.00% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.22% | 89.34% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.94% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.91% | 96.47% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.70% | 95.50% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 81.78% | 89.00% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 80.89% | 87.45% |
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 | 11120550 |
| LOTUS | LTS0267892 |
| wikiData | Q105380910 |