9,10-Dihydroxy-8-oxooctadec-12-enoic acid
| Internal ID | 359bd983-a50b-4101-8ce7-f2f4e8e330cb |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Lineolic acids and derivatives |
| IUPAC Name | 9,10-dihydroxy-8-oxooctadec-12-enoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H32O5/c1-2-3-4-5-6-9-12-15(19)18(23)16(20)13-10-7-8-11-14-17(21)22/h6,9,15,18-19,23H,2-5,7-8,10-14H2,1H3,(H,21,22) |
| InChI Key | NIOKCFABUMZUDL-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C18H32O5 |
| Molecular Weight | 328.40 g/mol |
| Exact Mass | 328.22497412 g/mol |
| Topological Polar Surface Area (TPSA) | 94.80 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 3.23 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 15 |
| 9,10-DIHYDROXY-8-OXOOCTADEC-12-ENOIC ACID |
| DTXSID00769089 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8678 | 86.78% |
| Caco-2 | - | 0.7626 | 76.26% |
| Blood Brain Barrier | - | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.7673 | 76.73% |
| OATP2B1 inhibitior | - | 0.8520 | 85.20% |
| OATP1B1 inhibitior | + | 0.7122 | 71.22% |
| OATP1B3 inhibitior | + | 0.9195 | 91.95% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.5565 | 55.65% |
| P-glycoprotein inhibitior | - | 0.8231 | 82.31% |
| P-glycoprotein substrate | - | 0.8758 | 87.58% |
| CYP3A4 substrate | - | 0.5611 | 56.11% |
| CYP2C9 substrate | - | 0.8024 | 80.24% |
| CYP2D6 substrate | - | 0.8625 | 86.25% |
| CYP3A4 inhibition | - | 0.8019 | 80.19% |
| CYP2C9 inhibition | - | 0.9021 | 90.21% |
| CYP2C19 inhibition | - | 0.8878 | 88.78% |
| CYP2D6 inhibition | - | 0.9110 | 91.10% |
| CYP1A2 inhibition | - | 0.5475 | 54.75% |
| CYP2C8 inhibition | - | 0.8761 | 87.61% |
| CYP inhibitory promiscuity | - | 0.9764 | 97.64% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8220 | 82.20% |
| Carcinogenicity (trinary) | Non-required | 0.7121 | 71.21% |
| Eye corrosion | - | 0.8951 | 89.51% |
| Eye irritation | - | 0.6589 | 65.89% |
| Skin irritation | - | 0.6528 | 65.28% |
| Skin corrosion | - | 0.9085 | 90.85% |
| Ames mutagenesis | - | 0.9500 | 95.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4462 | 44.62% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | - | 0.6521 | 65.21% |
| skin sensitisation | - | 0.8702 | 87.02% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | - | 0.8869 | 88.69% |
| Mitochondrial toxicity | + | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.8817 | 88.17% |
| Acute Oral Toxicity (c) | IV | 0.4576 | 45.76% |
| Estrogen receptor binding | + | 0.6674 | 66.74% |
| Androgen receptor binding | - | 0.7388 | 73.88% |
| Thyroid receptor binding | - | 0.5412 | 54.12% |
| Glucocorticoid receptor binding | - | 0.5350 | 53.50% |
| Aromatase binding | - | 0.7757 | 77.57% |
| PPAR gamma | + | 0.7410 | 74.10% |
| Honey bee toxicity | - | 0.9799 | 97.99% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | + | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.9711 | 97.11% |
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 | 97.98% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.91% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.74% | 96.09% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 94.29% | 85.94% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 93.29% | 97.29% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 92.94% | 97.00% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 89.95% | 92.08% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 86.21% | 93.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.59% | 90.17% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 85.05% | 96.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 84.29% | 100.00% |
| CHEMBL5285 | Q99683 | Mitogen-activated protein kinase kinase kinase 5 | 84.04% | 92.26% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 83.18% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.79% | 96.47% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 71342303 |
| LOTUS | LTS0208008 |
| wikiData | Q82727929 |