8-Hydroxyicosa-2,4,6,8-tetraenoic acid
| Internal ID | dbba7a50-2b9c-4a7b-b117-ce1dc330999a |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids |
| IUPAC Name | 8-hydroxyicosa-2,4,6,8-tetraenoic acid |
| SMILES (Canonical) | CCCCCCCCCCCC=C(C=CC=CC=CC(=O)O)O |
| SMILES (Isomeric) | CCCCCCCCCCCC=C(C=CC=CC=CC(=O)O)O |
| InChI | InChI=1S/C20H32O3/c1-2-3-4-5-6-7-8-9-10-13-16-19(21)17-14-11-12-15-18-20(22)23/h11-12,14-18,21H,2-10,13H2,1H3,(H,22,23) |
| InChI Key | LIBBWEZNMNXORM-UHFFFAOYSA-N |
| Popularity | 21 references in papers |
| Molecular Formula | C20H32O3 |
| Molecular Weight | 320.50 g/mol |
| Exact Mass | 320.23514488 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 7.30 |
| Atomic LogP (AlogP) | 6.10 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 14 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9875 | 98.75% |
| Caco-2 | - | 0.6070 | 60.70% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6502 | 65.02% |
| OATP2B1 inhibitior | - | 0.8579 | 85.79% |
| OATP1B1 inhibitior | + | 0.8635 | 86.35% |
| OATP1B3 inhibitior | + | 0.8847 | 88.47% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.5477 | 54.77% |
| P-glycoprotein inhibitior | - | 0.7858 | 78.58% |
| P-glycoprotein substrate | - | 0.9102 | 91.02% |
| CYP3A4 substrate | - | 0.5855 | 58.55% |
| CYP2C9 substrate | - | 0.5750 | 57.50% |
| CYP2D6 substrate | - | 0.9029 | 90.29% |
| CYP3A4 inhibition | - | 0.9358 | 93.58% |
| CYP2C9 inhibition | - | 0.8611 | 86.11% |
| CYP2C19 inhibition | - | 0.9080 | 90.80% |
| CYP2D6 inhibition | - | 0.8962 | 89.62% |
| CYP1A2 inhibition | + | 0.5271 | 52.71% |
| CYP2C8 inhibition | - | 0.8459 | 84.59% |
| CYP inhibitory promiscuity | - | 0.7428 | 74.28% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7158 | 71.58% |
| Carcinogenicity (trinary) | Non-required | 0.6238 | 62.38% |
| Eye corrosion | + | 0.5076 | 50.76% |
| Eye irritation | + | 0.6929 | 69.29% |
| Skin irritation | - | 0.6064 | 60.64% |
| Skin corrosion | - | 0.9144 | 91.44% |
| Ames mutagenesis | - | 0.8800 | 88.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8009 | 80.09% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.6520 | 65.20% |
| skin sensitisation | + | 0.7353 | 73.53% |
| Respiratory toxicity | - | 0.8667 | 86.67% |
| Reproductive toxicity | - | 0.6320 | 63.20% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | - | 0.5833 | 58.33% |
| Acute Oral Toxicity (c) | III | 0.6305 | 63.05% |
| Estrogen receptor binding | + | 0.6520 | 65.20% |
| Androgen receptor binding | - | 0.6910 | 69.10% |
| Thyroid receptor binding | + | 0.6105 | 61.05% |
| Glucocorticoid receptor binding | - | 0.6169 | 61.69% |
| Aromatase binding | + | 0.5701 | 57.01% |
| PPAR gamma | + | 0.8105 | 81.05% |
| Honey bee toxicity | - | 0.9895 | 98.95% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | + | 0.7593 | 75.93% |
| Fish aquatic toxicity | + | 0.9895 | 98.95% |
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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.12% | 90.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 94.02% | 99.17% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 91.63% | 92.08% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.65% | 98.95% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 88.23% | 97.29% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 87.51% | 89.63% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.15% | 96.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.11% | 96.95% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 84.15% | 92.86% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.27% | 86.33% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.73% | 93.56% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.02% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 53435999 |
| LOTUS | LTS0170842 |
| wikiData | Q104667298 |