Methyl 9-hydroxyicosa-2,5,7,11,14-pentaenoate
| Internal ID | e053bb4d-08ce-4d6b-a7f4-b113f100ba39 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Other hydroxyeicosapolyenoic acids |
| IUPAC Name | methyl 9-hydroxyicosa-2,5,7,11,14-pentaenoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H32O3/c1-3-4-5-6-7-8-9-11-14-17-20(22)18-15-12-10-13-16-19-21(23)24-2/h7-8,10-12,14-16,18-20,22H,3-6,9,13,17H2,1-2H3 |
| InChI Key | SEXBBWYMBSFAPG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H32O3 |
| Molecular Weight | 332.50 g/mol |
| Exact Mass | 332.23514488 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 5.60 |
| Atomic LogP (AlogP) | 5.05 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9923 | 99.23% |
| Caco-2 | - | 0.5867 | 58.67% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.5029 | 50.29% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.7161 | 71.61% |
| OATP1B3 inhibitior | + | 0.8937 | 89.37% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.7529 | 75.29% |
| P-glycoprotein inhibitior | - | 0.6195 | 61.95% |
| P-glycoprotein substrate | - | 0.7620 | 76.20% |
| CYP3A4 substrate | + | 0.5475 | 54.75% |
| CYP2C9 substrate | - | 0.8119 | 81.19% |
| CYP2D6 substrate | - | 0.8924 | 89.24% |
| CYP3A4 inhibition | - | 0.9503 | 95.03% |
| CYP2C9 inhibition | - | 0.9464 | 94.64% |
| CYP2C19 inhibition | - | 0.9525 | 95.25% |
| CYP2D6 inhibition | - | 0.9478 | 94.78% |
| CYP1A2 inhibition | - | 0.6594 | 65.94% |
| CYP2C8 inhibition | - | 0.6036 | 60.36% |
| CYP inhibitory promiscuity | - | 0.9240 | 92.40% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.6815 | 68.15% |
| Carcinogenicity (trinary) | Non-required | 0.7912 | 79.12% |
| Eye corrosion | + | 0.5465 | 54.65% |
| Eye irritation | - | 0.9448 | 94.48% |
| Skin irritation | - | 0.5635 | 56.35% |
| Skin corrosion | - | 0.9603 | 96.03% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4264 | 42.64% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | - | 0.5750 | 57.50% |
| skin sensitisation | + | 0.7289 | 72.89% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | - | 0.9113 | 91.13% |
| Mitochondrial toxicity | - | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.7275 | 72.75% |
| Acute Oral Toxicity (c) | III | 0.5893 | 58.93% |
| Estrogen receptor binding | + | 0.8300 | 83.00% |
| Androgen receptor binding | - | 0.4947 | 49.47% |
| Thyroid receptor binding | - | 0.5327 | 53.27% |
| Glucocorticoid receptor binding | + | 0.6247 | 62.47% |
| Aromatase binding | + | 0.5276 | 52.76% |
| PPAR gamma | + | 0.7124 | 71.24% |
| Honey bee toxicity | - | 0.9416 | 94.16% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | + | 0.6053 | 60.53% |
| Fish aquatic toxicity | + | 0.8904 | 89.04% |
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 | 97.76% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.07% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.38% | 96.09% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 93.35% | 89.63% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 91.09% | 97.29% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.15% | 90.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.51% | 96.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.49% | 96.95% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.87% | 94.33% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 85.74% | 92.88% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.62% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 85.28% | 91.11% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 85.27% | 96.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.83% | 97.21% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.79% | 93.56% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 83.61% | 85.94% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 82.84% | 92.08% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.37% | 86.33% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 82.36% | 100.00% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 80.43% | 91.81% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.03% | 94.45% |
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 | 163062111 |
| LOTUS | LTS0228689 |
| wikiData | Q105251589 |