6-hydroxy-7E,9Z-Octadecadiene-11,13,15,17-tetraynoic acid
| Internal ID | 92f19550-8fa7-4fcb-8f76-df46648b96be |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids |
| IUPAC Name | (7E,9Z)-6-hydroxyoctadeca-7,9-dien-11,13,15,17-tetraynoic acid |
| SMILES (Canonical) | C#CC#CC#CC#CC=CC=CC(CCCCC(=O)O)O |
| SMILES (Isomeric) | C#CC#CC#CC#C/C=C\C=C\C(CCCCC(=O)O)O |
| InChI | InChI=1S/C18H16O3/c1-2-3-4-5-6-7-8-9-10-11-14-17(19)15-12-13-16-18(20)21/h1,9-11,14,17,19H,12-13,15-16H2,(H,20,21)/b10-9-,14-11+ |
| InChI Key | GOOGOKNSXZDSND-TVFNDYRWSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H16O3 |
| Molecular Weight | 280.30 g/mol |
| Exact Mass | 280.109944368 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 1.75 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| Caryoynencin C |
| CHEBI:187516 |
| LMFA01030724 |
| (7E,9Z)-6-hydroxyoctadeca-7,9-dien-11,13,15,17-tetraynoic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9330 | 93.30% |
| Caco-2 | - | 0.7466 | 74.66% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.7943 | 79.43% |
| OATP2B1 inhibitior | - | 0.8560 | 85.60% |
| OATP1B1 inhibitior | + | 0.8860 | 88.60% |
| OATP1B3 inhibitior | + | 0.9362 | 93.62% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.9438 | 94.38% |
| P-glycoprotein inhibitior | - | 0.8651 | 86.51% |
| P-glycoprotein substrate | - | 0.8877 | 88.77% |
| CYP3A4 substrate | - | 0.5072 | 50.72% |
| CYP2C9 substrate | - | 0.7914 | 79.14% |
| CYP2D6 substrate | - | 0.8447 | 84.47% |
| CYP3A4 inhibition | - | 0.8802 | 88.02% |
| CYP2C9 inhibition | - | 0.8506 | 85.06% |
| CYP2C19 inhibition | - | 0.9155 | 91.55% |
| CYP2D6 inhibition | - | 0.9608 | 96.08% |
| CYP1A2 inhibition | - | 0.6787 | 67.87% |
| CYP2C8 inhibition | - | 0.8782 | 87.82% |
| CYP inhibitory promiscuity | - | 0.8922 | 89.22% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7035 | 70.35% |
| Carcinogenicity (trinary) | Non-required | 0.6304 | 63.04% |
| Eye corrosion | + | 0.8076 | 80.76% |
| Eye irritation | - | 0.9069 | 90.69% |
| Skin irritation | + | 0.5561 | 55.61% |
| Skin corrosion | + | 0.8192 | 81.92% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3644 | 36.44% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.7268 | 72.68% |
| skin sensitisation | - | 0.5717 | 57.17% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | - | 0.8520 | 85.20% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.7009 | 70.09% |
| Acute Oral Toxicity (c) | III | 0.5016 | 50.16% |
| Estrogen receptor binding | - | 0.5534 | 55.34% |
| Androgen receptor binding | - | 0.7633 | 76.33% |
| Thyroid receptor binding | - | 0.6175 | 61.75% |
| Glucocorticoid receptor binding | - | 0.5000 | 50.00% |
| Aromatase binding | - | 0.5331 | 53.31% |
| PPAR gamma | + | 0.5436 | 54.36% |
| Honey bee toxicity | - | 0.8722 | 87.22% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | - | 0.4562 | 45.62% |
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 | 94.37% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.93% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.17% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.67% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.55% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.13% | 91.11% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 85.95% | 89.63% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.04% | 96.00% |
| CHEMBL203 | P00533 | Epidermal growth factor receptor erbB1 | 84.83% | 97.34% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 84.41% | 96.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 83.26% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.49% | 100.00% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 82.35% | 98.75% |
| CHEMBL5285 | Q99683 | Mitogen-activated protein kinase kinase kinase 5 | 81.25% | 92.26% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 9543630 |
| LOTUS | LTS0170409 |
| wikiData | Q105014313 |