(6R,7E,9Z,12Z)-6-hydroxyhexadeca-7,9,12-trienoic acid
| Internal ID | 338a57a3-705f-4a1a-9e72-bd892339aa9f |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids |
| IUPAC Name | (6R,7E,9Z,12Z)-6-hydroxyhexadeca-7,9,12-trienoic acid |
| SMILES (Canonical) | CCCC=CCC=CC=CC(CCCCC(=O)O)O |
| SMILES (Isomeric) | CCC/C=C\C/C=C\C=C\[C@@H](CCCCC(=O)O)O |
| InChI | InChI=1S/C16H26O3/c1-2-3-4-5-6-7-8-9-12-15(17)13-10-11-14-16(18)19/h4-5,7-9,12,15,17H,2-3,6,10-11,13-14H2,1H3,(H,18,19)/b5-4-,8-7-,12-9+/t15-/m0/s1 |
| InChI Key | WVVJSPACUQECTH-KRZRNUDSSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H26O3 |
| Molecular Weight | 266.38 g/mol |
| Exact Mass | 266.18819469 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 3.85 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9823 | 98.23% |
| Caco-2 | + | 0.6164 | 61.64% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.5991 | 59.91% |
| OATP2B1 inhibitior | - | 0.8532 | 85.32% |
| OATP1B1 inhibitior | + | 0.6961 | 69.61% |
| OATP1B3 inhibitior | + | 0.8900 | 89.00% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.4659 | 46.59% |
| P-glycoprotein inhibitior | - | 0.8573 | 85.73% |
| P-glycoprotein substrate | - | 0.8715 | 87.15% |
| CYP3A4 substrate | - | 0.5483 | 54.83% |
| CYP2C9 substrate | - | 0.5905 | 59.05% |
| CYP2D6 substrate | - | 0.8674 | 86.74% |
| CYP3A4 inhibition | - | 0.9256 | 92.56% |
| CYP2C9 inhibition | - | 0.8987 | 89.87% |
| CYP2C19 inhibition | - | 0.9172 | 91.72% |
| CYP2D6 inhibition | - | 0.9485 | 94.85% |
| CYP1A2 inhibition | - | 0.5328 | 53.28% |
| CYP2C8 inhibition | - | 0.9085 | 90.85% |
| CYP inhibitory promiscuity | - | 0.9159 | 91.59% |
| UGT catelyzed | - | 0.6638 | 66.38% |
| Carcinogenicity (binary) | - | 0.7435 | 74.35% |
| Carcinogenicity (trinary) | Non-required | 0.6593 | 65.93% |
| Eye corrosion | + | 0.5475 | 54.75% |
| Eye irritation | + | 0.5572 | 55.72% |
| Skin irritation | - | 0.5434 | 54.34% |
| Skin corrosion | - | 0.6536 | 65.36% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3769 | 37.69% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | - | 0.6324 | 63.24% |
| skin sensitisation | - | 0.5310 | 53.10% |
| Respiratory toxicity | + | 0.7667 | 76.67% |
| Reproductive toxicity | - | 0.7891 | 78.91% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.7825 | 78.25% |
| Acute Oral Toxicity (c) | IV | 0.5214 | 52.14% |
| Estrogen receptor binding | + | 0.6814 | 68.14% |
| Androgen receptor binding | - | 0.8578 | 85.78% |
| Thyroid receptor binding | - | 0.5257 | 52.57% |
| Glucocorticoid receptor binding | - | 0.5868 | 58.68% |
| Aromatase binding | + | 0.5767 | 57.67% |
| PPAR gamma | + | 0.8769 | 87.69% |
| Honey bee toxicity | - | 0.9759 | 97.59% |
| Biodegradation | + | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.8877 | 88.77% |
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 |
|---|---|---|---|---|
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.70% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.67% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.68% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.77% | 83.82% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.02% | 93.56% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.75% | 100.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 83.78% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.06% | 96.00% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 82.74% | 97.00% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 82.43% | 96.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.39% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163195639 |
| LOTUS | LTS0068307 |
| wikiData | Q105313801 |