(E,5R)-octadec-6-en-5-ol
| Internal ID | f1ff4296-9912-49da-b0d3-4b860832706e |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols |
| IUPAC Name | (E,5R)-octadec-6-en-5-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H36O/c1-3-5-7-8-9-10-11-12-13-14-15-17-18(19)16-6-4-2/h15,17-19H,3-14,16H2,1-2H3/b17-15+/t18-/m1/s1 |
| InChI Key | KGMZHYFEPXCLEC-WBWKYDSYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C18H36O |
| Molecular Weight | 268.50 g/mol |
| Exact Mass | 268.276615768 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 7.60 |
| Atomic LogP (AlogP) | 6.01 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 14 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9933 | 99.33% |
| Caco-2 | + | 0.7837 | 78.37% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.3824 | 38.24% |
| OATP2B1 inhibitior | - | 0.8492 | 84.92% |
| OATP1B1 inhibitior | + | 0.8558 | 85.58% |
| OATP1B3 inhibitior | + | 0.8709 | 87.09% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.5598 | 55.98% |
| P-glycoprotein inhibitior | - | 0.8579 | 85.79% |
| P-glycoprotein substrate | - | 0.9275 | 92.75% |
| CYP3A4 substrate | - | 0.6605 | 66.05% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7129 | 71.29% |
| CYP3A4 inhibition | - | 0.9304 | 93.04% |
| CYP2C9 inhibition | - | 0.9020 | 90.20% |
| CYP2C19 inhibition | - | 0.9171 | 91.71% |
| CYP2D6 inhibition | - | 0.9246 | 92.46% |
| CYP1A2 inhibition | + | 0.7481 | 74.81% |
| CYP2C8 inhibition | - | 0.9293 | 92.93% |
| CYP inhibitory promiscuity | - | 0.7618 | 76.18% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.6700 | 67.00% |
| Carcinogenicity (trinary) | Non-required | 0.7328 | 73.28% |
| Eye corrosion | + | 0.7107 | 71.07% |
| Eye irritation | + | 0.9009 | 90.09% |
| Skin irritation | + | 0.6450 | 64.50% |
| Skin corrosion | - | 0.9333 | 93.33% |
| Ames mutagenesis | - | 0.9000 | 90.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4890 | 48.90% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | - | 0.5841 | 58.41% |
| skin sensitisation | + | 0.9649 | 96.49% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | - | 0.9102 | 91.02% |
| Mitochondrial toxicity | - | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.7121 | 71.21% |
| Acute Oral Toxicity (c) | III | 0.6866 | 68.66% |
| Estrogen receptor binding | - | 0.5332 | 53.32% |
| Androgen receptor binding | - | 0.8124 | 81.24% |
| Thyroid receptor binding | + | 0.6574 | 65.74% |
| Glucocorticoid receptor binding | - | 0.6474 | 64.74% |
| Aromatase binding | - | 0.7784 | 77.84% |
| PPAR gamma | + | 0.6856 | 68.56% |
| Honey bee toxicity | - | 0.9793 | 97.93% |
| Biodegradation | + | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.6881 | 68.81% |
| Fish aquatic toxicity | + | 0.8912 | 89.12% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 95.89% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.85% | 99.17% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 95.74% | 92.08% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 95.44% | 97.29% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 94.42% | 89.63% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 92.81% | 92.86% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 92.59% | 91.81% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.13% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.11% | 96.09% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 90.88% | 85.94% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 88.55% | 98.03% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 87.73% | 93.31% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 86.97% | 87.45% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.40% | 93.56% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 85.72% | 100.00% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 83.98% | 96.00% |
| CHEMBL240 | Q12809 | HERG | 83.71% | 89.76% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.48% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.11% | 91.11% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 80.90% | 97.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.69% | 94.73% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.49% | 96.47% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 80.47% | 95.17% |
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 | 163186813 |
| LOTUS | LTS0162355 |
| wikiData | Q105140854 |