8,13-Dihydroxy-9,11-octadecadienoic acid
| Internal ID | a29fab55-f4aa-422f-88d4-0517dc0cdfcb |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Lineolic acids and derivatives |
| IUPAC Name | 8,13-dihydroxyoctadeca-9,11-dienoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H32O4/c1-2-3-6-11-16(19)13-9-10-14-17(20)12-7-4-5-8-15-18(21)22/h9-10,13-14,16-17,19-20H,2-8,11-12,15H2,1H3,(H,21,22) |
| InChI Key | HIEIDLBUOKMENO-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C18H32O4 |
| Molecular Weight | 312.40 g/mol |
| Exact Mass | 312.23005950 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 3.83 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 14 |
| 156927-00-3 |
| DTXSID00707345 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9682 | 96.82% |
| Caco-2 | - | 0.5160 | 51.60% |
| Blood Brain Barrier | - | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.8000 | 80.00% |
| Subcellular localzation | Mitochondria | 0.7033 | 70.33% |
| OATP2B1 inhibitior | - | 0.8510 | 85.10% |
| OATP1B1 inhibitior | + | 0.8871 | 88.71% |
| OATP1B3 inhibitior | + | 0.8746 | 87.46% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.6592 | 65.92% |
| P-glycoprotein inhibitior | - | 0.8004 | 80.04% |
| P-glycoprotein substrate | - | 0.9212 | 92.12% |
| CYP3A4 substrate | - | 0.6191 | 61.91% |
| CYP2C9 substrate | - | 0.5905 | 59.05% |
| CYP2D6 substrate | - | 0.8674 | 86.74% |
| CYP3A4 inhibition | - | 0.8768 | 87.68% |
| CYP2C9 inhibition | - | 0.9261 | 92.61% |
| CYP2C19 inhibition | - | 0.9387 | 93.87% |
| CYP2D6 inhibition | - | 0.9395 | 93.95% |
| CYP1A2 inhibition | + | 0.6311 | 63.11% |
| CYP2C8 inhibition | - | 0.9496 | 94.96% |
| CYP inhibitory promiscuity | - | 0.9149 | 91.49% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8035 | 80.35% |
| Carcinogenicity (trinary) | Non-required | 0.7482 | 74.82% |
| Eye corrosion | - | 0.7369 | 73.69% |
| Eye irritation | - | 0.8331 | 83.31% |
| Skin irritation | - | 0.5872 | 58.72% |
| Skin corrosion | - | 0.8463 | 84.63% |
| Ames mutagenesis | - | 0.8500 | 85.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5116 | 51.16% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | - | 0.5571 | 55.71% |
| skin sensitisation | - | 0.6214 | 62.14% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.8574 | 85.74% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.7167 | 71.67% |
| Acute Oral Toxicity (c) | IV | 0.5729 | 57.29% |
| Estrogen receptor binding | + | 0.7326 | 73.26% |
| Androgen receptor binding | - | 0.7920 | 79.20% |
| Thyroid receptor binding | + | 0.5536 | 55.36% |
| Glucocorticoid receptor binding | - | 0.5755 | 57.55% |
| Aromatase binding | - | 0.7405 | 74.05% |
| PPAR gamma | + | 0.8022 | 80.22% |
| Honey bee toxicity | - | 0.9874 | 98.74% |
| Biodegradation | + | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.6165 | 61.65% |
| Fish aquatic toxicity | + | 0.9665 | 96.65% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.17% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.15% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.74% | 96.09% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 95.62% | 89.63% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 93.46% | 92.08% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 92.24% | 97.29% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 90.51% | 83.82% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 90.04% | 85.94% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.71% | 93.56% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 88.18% | 96.00% |
| CHEMBL5285 | Q99683 | Mitogen-activated protein kinase kinase kinase 5 | 87.43% | 92.26% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.85% | 100.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 84.76% | 100.00% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.26% | 90.17% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 84.21% | 91.81% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 83.18% | 97.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 81.90% | 98.03% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.74% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 53878591 |
| LOTUS | LTS0174847 |
| wikiData | Q82641109 |