(5Z,8Z,10Z,12R,13S,14Z,17Z)-12,13-dihydroxyicosa-5,8,10,14,17-pentaenoic acid
| Internal ID | bb6fcee8-ab5a-4dc6-a36f-03598a15bb46 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Hydroxyeicosapentaenoic acids |
| IUPAC Name | (5Z,8Z,10Z,12R,13S,14Z,17Z)-12,13-dihydroxyicosa-5,8,10,14,17-pentaenoic acid |
| SMILES (Canonical) | CCC=CCC=CC(C(C=CC=CCC=CCCCC(=O)O)O)O |
| SMILES (Isomeric) | CC/C=C\C/C=C\[C@@H]([C@@H](/C=C\C=C/C/C=C\CCCC(=O)O)O)O |
| InChI | InChI=1S/C20H30O4/c1-2-3-4-9-12-15-18(21)19(22)16-13-10-7-5-6-8-11-14-17-20(23)24/h3-4,6-8,10,12-13,15-16,18-19,21-22H,2,5,9,11,14,17H2,1H3,(H,23,24)/b4-3-,8-6-,10-7-,15-12-,16-13-/t18-,19+/m0/s1 |
| InChI Key | XJVATZRQYYFGGW-YOPGZRCQSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H30O4 |
| Molecular Weight | 334.40 g/mol |
| Exact Mass | 334.21440943 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 3.93 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8793 | 87.93% |
| Caco-2 | - | 0.7371 | 73.71% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.7834 | 78.34% |
| OATP2B1 inhibitior | - | 0.8562 | 85.62% |
| OATP1B1 inhibitior | - | 0.4328 | 43.28% |
| OATP1B3 inhibitior | + | 0.9168 | 91.68% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.5956 | 59.56% |
| P-glycoprotein inhibitior | - | 0.6438 | 64.38% |
| P-glycoprotein substrate | - | 0.8915 | 89.15% |
| CYP3A4 substrate | - | 0.5376 | 53.76% |
| CYP2C9 substrate | - | 0.5918 | 59.18% |
| CYP2D6 substrate | - | 0.8675 | 86.75% |
| CYP3A4 inhibition | - | 0.9293 | 92.93% |
| CYP2C9 inhibition | - | 0.9060 | 90.60% |
| CYP2C19 inhibition | - | 0.9264 | 92.64% |
| CYP2D6 inhibition | - | 0.9429 | 94.29% |
| CYP1A2 inhibition | - | 0.6999 | 69.99% |
| CYP2C8 inhibition | - | 0.8826 | 88.26% |
| CYP inhibitory promiscuity | - | 0.9617 | 96.17% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8120 | 81.20% |
| Carcinogenicity (trinary) | Non-required | 0.7029 | 70.29% |
| Eye corrosion | - | 0.8314 | 83.14% |
| Eye irritation | - | 0.9097 | 90.97% |
| Skin irritation | - | 0.6837 | 68.37% |
| Skin corrosion | - | 0.9026 | 90.26% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4773 | 47.73% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | - | 0.7824 | 78.24% |
| skin sensitisation | - | 0.6463 | 64.63% |
| Respiratory toxicity | + | 0.8889 | 88.89% |
| Reproductive toxicity | - | 0.7655 | 76.55% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.8501 | 85.01% |
| Acute Oral Toxicity (c) | IV | 0.6571 | 65.71% |
| Estrogen receptor binding | + | 0.7673 | 76.73% |
| Androgen receptor binding | - | 0.8137 | 81.37% |
| Thyroid receptor binding | - | 0.6139 | 61.39% |
| Glucocorticoid receptor binding | + | 0.6440 | 64.40% |
| Aromatase binding | - | 0.5726 | 57.26% |
| PPAR gamma | + | 0.7553 | 75.53% |
| Honey bee toxicity | - | 0.9605 | 96.05% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.8116 | 81.16% |
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 | 96.62% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.69% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.66% | 96.09% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 86.64% | 97.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.00% | 93.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.12% | 96.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.37% | 100.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 81.65% | 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 | 162975758 |
| LOTUS | LTS0254163 |
| wikiData | Q105329232 |