(5S,6R,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoic acid
| Internal ID | a7c28665-22c4-4dda-b309-398ae54a0bae |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Eicosanoids > Hydroxyeicosatetraenoic acids > Lipoxins |
| IUPAC Name | (5S,6R,13E,15S)-5,6,15-trihydroxyicosa-7,9,11,13-tetraenoic acid |
| SMILES (Canonical) | CCCCCC(C=CC=CC=CC=CC(C(CCCC(=O)O)O)O)O |
| SMILES (Isomeric) | CCCCC[C@@H](/C=C/C=CC=CC=C[C@H]([C@H](CCCC(=O)O)O)O)O |
| InChI | InChI=1S/C20H32O5/c1-2-3-8-12-17(21)13-9-6-4-5-7-10-14-18(22)19(23)15-11-16-20(24)25/h4-7,9-10,13-14,17-19,21-23H,2-3,8,11-12,15-16H2,1H3,(H,24,25)/b6-4?,7-5?,13-9+,14-10?/t17-,18+,19-/m0/s1 |
| InChI Key | IXAQOQZEOGMIQS-FJSMFIKZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C20H32O5 |
| Molecular Weight | 352.50 g/mol |
| Exact Mass | 352.22497412 g/mol |
| Topological Polar Surface Area (TPSA) | 98.00 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 3.13 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 14 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9103 | 91.03% |
| Caco-2 | - | 0.7429 | 74.29% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.7030 | 70.30% |
| OATP2B1 inhibitior | - | 0.8553 | 85.53% |
| OATP1B1 inhibitior | + | 0.8592 | 85.92% |
| OATP1B3 inhibitior | + | 0.9026 | 90.26% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.5203 | 52.03% |
| P-glycoprotein inhibitior | - | 0.8076 | 80.76% |
| P-glycoprotein substrate | - | 0.8780 | 87.80% |
| CYP3A4 substrate | - | 0.5523 | 55.23% |
| CYP2C9 substrate | - | 0.5918 | 59.18% |
| CYP2D6 substrate | - | 0.8675 | 86.75% |
| CYP3A4 inhibition | - | 0.8951 | 89.51% |
| CYP2C9 inhibition | - | 0.9026 | 90.26% |
| CYP2C19 inhibition | - | 0.8845 | 88.45% |
| CYP2D6 inhibition | - | 0.9245 | 92.45% |
| CYP1A2 inhibition | + | 0.5840 | 58.40% |
| CYP2C8 inhibition | - | 0.9210 | 92.10% |
| CYP inhibitory promiscuity | - | 0.9399 | 93.99% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8020 | 80.20% |
| Carcinogenicity (trinary) | Non-required | 0.7160 | 71.60% |
| Eye corrosion | - | 0.8195 | 81.95% |
| Eye irritation | - | 0.8470 | 84.70% |
| Skin irritation | + | 0.5227 | 52.27% |
| Skin corrosion | - | 0.6328 | 63.28% |
| Ames mutagenesis | - | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | - | 0.6071 | 60.71% |
| skin sensitisation | - | 0.6182 | 61.82% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | - | 0.8967 | 89.67% |
| Mitochondrial toxicity | - | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.6438 | 64.38% |
| Acute Oral Toxicity (c) | III | 0.5343 | 53.43% |
| Estrogen receptor binding | + | 0.6767 | 67.67% |
| Androgen receptor binding | - | 0.7446 | 74.46% |
| Thyroid receptor binding | - | 0.5676 | 56.76% |
| Glucocorticoid receptor binding | + | 0.6283 | 62.83% |
| Aromatase binding | - | 0.5269 | 52.69% |
| PPAR gamma | + | 0.6074 | 60.74% |
| Honey bee toxicity | - | 0.9715 | 97.15% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.6135 | 61.35% |
| Fish aquatic toxicity | + | 0.9144 | 91.44% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL4227 | P25090 | Lipoxin A4 receptor |
1.7 nM |
IC50 |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 97.56% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.62% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.91% | 96.09% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 91.45% | 89.63% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 91.45% | 96.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 90.12% | 97.29% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.90% | 90.17% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 88.98% | 92.08% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.65% | 93.56% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 85.63% | 85.94% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 84.76% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.27% | 96.00% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 80.65% | 97.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162876108 |
| LOTUS | LTS0096973 |
| wikiData | Q105122001 |