9-Hydroxyhexadeca-6,10,12,15-tetraenoic acid
| Internal ID | 99c6d33e-302b-4059-8599-f53f572d1598 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids |
| IUPAC Name | 9-hydroxyhexadeca-6,10,12,15-tetraenoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H24O3/c1-2-3-4-6-9-12-15(17)13-10-7-5-8-11-14-16(18)19/h2,4,6-7,9-10,12,15,17H,1,3,5,8,11,13-14H2,(H,18,19) |
| InChI Key | NFDPIAFIGHELOJ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H24O3 |
| Molecular Weight | 264.36 g/mol |
| Exact Mass | 264.17254462 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 3.63 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9513 | 95.13% |
| Caco-2 | - | 0.7282 | 72.82% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7616 | 76.16% |
| OATP2B1 inhibitior | - | 0.8579 | 85.79% |
| OATP1B1 inhibitior | + | 0.8102 | 81.02% |
| OATP1B3 inhibitior | + | 0.9318 | 93.18% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.5956 | 59.56% |
| P-glycoprotein inhibitior | - | 0.8876 | 88.76% |
| P-glycoprotein substrate | - | 0.9346 | 93.46% |
| CYP3A4 substrate | - | 0.5554 | 55.54% |
| CYP2C9 substrate | - | 0.5918 | 59.18% |
| CYP2D6 substrate | - | 0.8434 | 84.34% |
| CYP3A4 inhibition | - | 0.9083 | 90.83% |
| CYP2C9 inhibition | - | 0.8981 | 89.81% |
| CYP2C19 inhibition | - | 0.9291 | 92.91% |
| CYP2D6 inhibition | - | 0.9649 | 96.49% |
| CYP1A2 inhibition | - | 0.8342 | 83.42% |
| CYP2C8 inhibition | - | 0.8584 | 85.84% |
| CYP inhibitory promiscuity | - | 0.9568 | 95.68% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7335 | 73.35% |
| Carcinogenicity (trinary) | Non-required | 0.7045 | 70.45% |
| Eye corrosion | + | 0.7898 | 78.98% |
| Eye irritation | - | 0.7570 | 75.70% |
| Skin irritation | - | 0.5831 | 58.31% |
| Skin corrosion | - | 0.7799 | 77.99% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5485 | 54.85% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | - | 0.6500 | 65.00% |
| skin sensitisation | + | 0.4823 | 48.23% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | - | 0.9217 | 92.17% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.8465 | 84.65% |
| Acute Oral Toxicity (c) | III | 0.7490 | 74.90% |
| Estrogen receptor binding | + | 0.6828 | 68.28% |
| Androgen receptor binding | - | 0.7395 | 73.95% |
| Thyroid receptor binding | - | 0.6514 | 65.14% |
| Glucocorticoid receptor binding | - | 0.4943 | 49.43% |
| Aromatase binding | + | 0.5637 | 56.37% |
| PPAR gamma | + | 0.7909 | 79.09% |
| Honey bee toxicity | - | 0.8758 | 87.58% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.8071 | 80.71% |
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 | 96.49% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.78% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.47% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.73% | 91.11% |
| CHEMBL203 | P00533 | Epidermal growth factor receptor erbB1 | 88.65% | 97.34% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 86.35% | 97.00% |
| CHEMBL4070 | P19784 | Casein kinase II alpha (prime) | 84.65% | 91.67% |
| CHEMBL5285 | Q99683 | Mitogen-activated protein kinase kinase kinase 5 | 84.12% | 92.26% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.51% | 97.21% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 80.73% | 100.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.57% | 94.45% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 80.57% | 96.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.25% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162875193 |
| LOTUS | LTS0210164 |
| wikiData | Q105178395 |