(10E)-hexadeca-10,12-dien-1-ol
| Internal ID | 085d52a2-13b2-443f-9333-c7956c0d560a |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols |
| IUPAC Name | (10E)-hexadeca-10,12-dien-1-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H30O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17/h4-7,17H,2-3,8-16H2,1H3/b5-4?,7-6+ |
| InChI Key | CIVIWCVVOFNUST-VFABXPAXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H30O |
| Molecular Weight | 238.41 g/mol |
| Exact Mass | 238.229665576 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 5.90 |
| Atomic LogP (AlogP) | 5.01 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9899 | 98.99% |
| Caco-2 | + | 0.9005 | 90.05% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Lysosomes | 0.4653 | 46.53% |
| OATP2B1 inhibitior | - | 0.8582 | 85.82% |
| OATP1B1 inhibitior | + | 0.8480 | 84.80% |
| OATP1B3 inhibitior | + | 0.8979 | 89.79% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.5899 | 58.99% |
| P-glycoprotein inhibitior | - | 0.9018 | 90.18% |
| P-glycoprotein substrate | - | 0.9404 | 94.04% |
| CYP3A4 substrate | - | 0.6624 | 66.24% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7664 | 76.64% |
| CYP3A4 inhibition | - | 0.9091 | 90.91% |
| CYP2C9 inhibition | - | 0.8840 | 88.40% |
| CYP2C19 inhibition | - | 0.9176 | 91.76% |
| CYP2D6 inhibition | - | 0.9261 | 92.61% |
| CYP1A2 inhibition | - | 0.5341 | 53.41% |
| CYP2C8 inhibition | - | 0.9079 | 90.79% |
| CYP inhibitory promiscuity | - | 0.8292 | 82.92% |
| UGT catelyzed | - | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.6800 | 68.00% |
| Carcinogenicity (trinary) | Non-required | 0.6579 | 65.79% |
| Eye corrosion | + | 0.7373 | 73.73% |
| Eye irritation | + | 0.9581 | 95.81% |
| Skin irritation | + | 0.7491 | 74.91% |
| Skin corrosion | - | 0.9782 | 97.82% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6817 | 68.17% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | - | 0.5363 | 53.63% |
| skin sensitisation | + | 0.8343 | 83.43% |
| Respiratory toxicity | - | 0.8333 | 83.33% |
| Reproductive toxicity | - | 1.0000 | 100.00% |
| Mitochondrial toxicity | - | 0.9500 | 95.00% |
| Nephrotoxicity | + | 0.5154 | 51.54% |
| Acute Oral Toxicity (c) | III | 0.6431 | 64.31% |
| Estrogen receptor binding | - | 0.4890 | 48.90% |
| Androgen receptor binding | - | 0.6419 | 64.19% |
| Thyroid receptor binding | + | 0.6787 | 67.87% |
| Glucocorticoid receptor binding | - | 0.6547 | 65.47% |
| Aromatase binding | - | 0.5447 | 54.47% |
| PPAR gamma | + | 0.7971 | 79.71% |
| Honey bee toxicity | - | 0.9837 | 98.37% |
| Biodegradation | + | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6268 | 62.68% |
| Fish aquatic toxicity | + | 0.6674 | 66.74% |
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 |
|---|---|---|---|---|
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 91.14% | 87.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.82% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.31% | 96.09% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 88.12% | 97.29% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.39% | 98.95% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 85.08% | 92.08% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.62% | 96.95% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 84.12% | 92.86% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 154511782 |
| LOTUS | LTS0225017 |
| wikiData | Q104960489 |