CID 162814896
| Internal ID | fdde1ae5-365c-44a5-84a1-01c597fd63d3 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Lineolic acids and derivatives |
| IUPAC Name | |
| SMILES (Canonical) | CCCCCC(C(C=C=CCCCCCCCC(=O)O)O)O |
| SMILES (Isomeric) | CCCCCC(C(C=C=CCCCCCCCC(=O)O)O)O |
| InChI | InChI=1S/C18H32O4/c1-2-3-10-13-16(19)17(20)14-11-8-6-4-5-7-9-12-15-18(21)22/h8,14,16-17,19-20H,2-7,9-10,12-13,15H2,1H3,(H,21,22) |
| InChI Key | FIFLDFYODFCEFA-UHFFFAOYSA-N |
| Popularity | 0 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 | 3.70 |
| Atomic LogP (AlogP) | 3.82 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 14 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9293 | 92.93% |
| Caco-2 | - | 0.6235 | 62.35% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7108 | 71.08% |
| OATP2B1 inhibitior | - | 0.8512 | 85.12% |
| OATP1B1 inhibitior | + | 0.8370 | 83.70% |
| OATP1B3 inhibitior | + | 0.8892 | 88.92% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.8369 | 83.69% |
| P-glycoprotein inhibitior | - | 0.8362 | 83.62% |
| P-glycoprotein substrate | - | 0.7812 | 78.12% |
| CYP3A4 substrate | - | 0.5201 | 52.01% |
| CYP2C9 substrate | - | 0.5844 | 58.44% |
| CYP2D6 substrate | - | 0.8598 | 85.98% |
| CYP3A4 inhibition | - | 0.8938 | 89.38% |
| CYP2C9 inhibition | - | 0.9048 | 90.48% |
| CYP2C19 inhibition | - | 0.8969 | 89.69% |
| CYP2D6 inhibition | - | 0.9268 | 92.68% |
| CYP1A2 inhibition | + | 0.5827 | 58.27% |
| CYP2C8 inhibition | - | 0.8894 | 88.94% |
| CYP inhibitory promiscuity | - | 0.9539 | 95.39% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8220 | 82.20% |
| Carcinogenicity (trinary) | Non-required | 0.7445 | 74.45% |
| Eye corrosion | - | 0.8591 | 85.91% |
| Eye irritation | - | 0.8823 | 88.23% |
| Skin irritation | - | 0.5804 | 58.04% |
| Skin corrosion | - | 0.8767 | 87.67% |
| Ames mutagenesis | - | 0.9200 | 92.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5501 | 55.01% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | - | 0.6221 | 62.21% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | - | 0.8656 | 86.56% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.6388 | 63.88% |
| Acute Oral Toxicity (c) | IV | 0.7061 | 70.61% |
| Estrogen receptor binding | + | 0.6057 | 60.57% |
| Androgen receptor binding | - | 0.7289 | 72.89% |
| Thyroid receptor binding | + | 0.5517 | 55.17% |
| Glucocorticoid receptor binding | - | 0.6077 | 60.77% |
| Aromatase binding | - | 0.7781 | 77.81% |
| PPAR gamma | + | 0.7165 | 71.65% |
| Honey bee toxicity | - | 0.9666 | 96.66% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9599 | 95.99% |
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 | 98.35% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.94% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.09% | 96.09% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 95.33% | 89.63% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 94.81% | 92.08% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.45% | 90.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 92.88% | 93.56% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 92.44% | 97.29% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 91.20% | 85.94% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 89.37% | 100.00% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 88.60% | 97.00% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 88.46% | 96.00% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 88.11% | 93.31% |
| CHEMBL5285 | Q99683 | Mitogen-activated protein kinase kinase kinase 5 | 87.65% | 92.26% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 87.39% | 92.86% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 83.92% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.96% | 91.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.60% | 96.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.61% | 96.47% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 80.48% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 162814896 |
| LOTUS | LTS0230475 |
| wikiData | Q103819027 |