Methyl 9-hydroxyoctadeca-12,15-dienoate
| Internal ID | 0cf9ce5e-df84-498a-acb3-1b1a6d5053d5 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Lineolic acids and derivatives |
| IUPAC Name | methyl 9-hydroxyoctadeca-12,15-dienoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C19H34O3/c1-3-4-5-6-7-9-12-15-18(20)16-13-10-8-11-14-17-19(21)22-2/h4-5,7,9,18,20H,3,6,8,10-17H2,1-2H3 |
| InChI Key | VTRDODAJNTXJSD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H34O3 |
| Molecular Weight | 310.50 g/mol |
| Exact Mass | 310.25079494 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 4.94 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 14 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9901 | 99.01% |
| Caco-2 | + | 0.5958 | 59.58% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7500 | 75.00% |
| OATP2B1 inhibitior | - | 0.8523 | 85.23% |
| OATP1B1 inhibitior | + | 0.8427 | 84.27% |
| OATP1B3 inhibitior | + | 0.8616 | 86.16% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | + | 0.8143 | 81.43% |
| P-glycoprotein inhibitior | - | 0.7683 | 76.83% |
| P-glycoprotein substrate | - | 0.7502 | 75.02% |
| CYP3A4 substrate | - | 0.5057 | 50.57% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8584 | 85.84% |
| CYP3A4 inhibition | - | 0.9542 | 95.42% |
| CYP2C9 inhibition | - | 0.9086 | 90.86% |
| CYP2C19 inhibition | - | 0.9416 | 94.16% |
| CYP2D6 inhibition | - | 0.9395 | 93.95% |
| CYP1A2 inhibition | - | 0.6697 | 66.97% |
| CYP2C8 inhibition | - | 0.8817 | 88.17% |
| CYP inhibitory promiscuity | - | 0.8758 | 87.58% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7215 | 72.15% |
| Carcinogenicity (trinary) | Non-required | 0.7678 | 76.78% |
| Eye corrosion | - | 0.5618 | 56.18% |
| Eye irritation | - | 0.8021 | 80.21% |
| Skin irritation | - | 0.6721 | 67.21% |
| Skin corrosion | - | 0.9585 | 95.85% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7049 | 70.49% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | - | 0.7091 | 70.91% |
| skin sensitisation | + | 0.6741 | 67.41% |
| Respiratory toxicity | - | 0.6667 | 66.67% |
| Reproductive toxicity | - | 0.8341 | 83.41% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.7178 | 71.78% |
| Acute Oral Toxicity (c) | III | 0.5523 | 55.23% |
| Estrogen receptor binding | + | 0.5786 | 57.86% |
| Androgen receptor binding | - | 0.8509 | 85.09% |
| Thyroid receptor binding | + | 0.5346 | 53.46% |
| Glucocorticoid receptor binding | - | 0.4721 | 47.21% |
| Aromatase binding | - | 0.5851 | 58.51% |
| PPAR gamma | + | 0.7217 | 72.17% |
| Honey bee toxicity | - | 0.9415 | 94.15% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | + | 0.5424 | 54.24% |
| Fish aquatic toxicity | + | 0.8403 | 84.03% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.77% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 97.35% | 99.17% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.71% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.39% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.01% | 91.11% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 88.53% | 97.29% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.82% | 94.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.63% | 96.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.79% | 100.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 84.14% | 100.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 83.08% | 95.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.18% | 93.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.80% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 86104708 |
| LOTUS | LTS0040340 |
| wikiData | Q105292948 |