Methyl 12-hydroxyicosa-5,8,10,14,17-pentaenoate
| Internal ID | cfe12723-d7f6-456b-b7a3-01df8a4ab9f3 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Other hydroxyeicosapolyenoic acids |
| IUPAC Name | methyl 12-hydroxyicosa-5,8,10,14,17-pentaenoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H32O3/c1-3-4-5-6-11-14-17-20(22)18-15-12-9-7-8-10-13-16-19-21(23)24-2/h4-5,8-12,14-15,18,20,22H,3,6-7,13,16-17,19H2,1-2H3 |
| InChI Key | DTRIZYGHKMRYJM-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 | 4.80 |
| 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 | + | 0.9924 | 99.24% |
| Caco-2 | - | 0.5761 | 57.61% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6009 | 60.09% |
| OATP2B1 inhibitior | - | 0.8583 | 85.83% |
| OATP1B1 inhibitior | + | 0.7417 | 74.17% |
| OATP1B3 inhibitior | + | 0.9113 | 91.13% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.8340 | 83.40% |
| P-glycoprotein inhibitior | - | 0.5237 | 52.37% |
| P-glycoprotein substrate | - | 0.7889 | 78.89% |
| CYP3A4 substrate | + | 0.5271 | 52.71% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8691 | 86.91% |
| CYP3A4 inhibition | - | 0.9560 | 95.60% |
| CYP2C9 inhibition | - | 0.9517 | 95.17% |
| CYP2C19 inhibition | - | 0.9599 | 95.99% |
| CYP2D6 inhibition | - | 0.9461 | 94.61% |
| CYP1A2 inhibition | - | 0.7638 | 76.38% |
| CYP2C8 inhibition | - | 0.7522 | 75.22% |
| CYP inhibitory promiscuity | - | 0.9172 | 91.72% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.6715 | 67.15% |
| Carcinogenicity (trinary) | Non-required | 0.8097 | 80.97% |
| Eye corrosion | + | 0.5731 | 57.31% |
| Eye irritation | - | 0.9016 | 90.16% |
| Skin irritation | - | 0.6294 | 62.94% |
| Skin corrosion | - | 0.9705 | 97.05% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6751 | 67.51% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | - | 0.7349 | 73.49% |
| skin sensitisation | + | 0.6462 | 64.62% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.8822 | 88.22% |
| Mitochondrial toxicity | - | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.8178 | 81.78% |
| Acute Oral Toxicity (c) | III | 0.6036 | 60.36% |
| Estrogen receptor binding | + | 0.7967 | 79.67% |
| Androgen receptor binding | - | 0.7591 | 75.91% |
| Thyroid receptor binding | - | 0.5310 | 53.10% |
| Glucocorticoid receptor binding | + | 0.7113 | 71.13% |
| Aromatase binding | - | 0.6593 | 65.93% |
| PPAR gamma | + | 0.6828 | 68.28% |
| Honey bee toxicity | - | 0.9128 | 91.28% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.7728 | 77.28% |
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 | 96.74% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.40% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.31% | 98.95% |
| CHEMBL239 | Q07869 | Peroxisome proliferator-activated receptor alpha | 88.36% | 90.75% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.49% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.52% | 96.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.31% | 91.11% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 85.26% | 97.21% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.19% | 94.33% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 83.51% | 97.29% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.22% | 96.95% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 81.80% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.76% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 73018642 |
| LOTUS | LTS0244087 |
| wikiData | Q104988985 |