(6E,9E,12E,15R,16E,18Z)-15-hydroxytetracosa-6,9,12,16,18-pentaenoic acid
| Internal ID | bcf2a76b-a8f8-4a32-8a04-8807ec0b7c06 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Very long-chain fatty acids |
| IUPAC Name | (6E,9E,12E,15R,16E,18Z)-15-hydroxytetracosa-6,9,12,16,18-pentaenoic acid |
| SMILES (Canonical) | CCCCCC=CC=CC(CC=CCC=CCC=CCCCCC(=O)O)O |
| SMILES (Isomeric) | CCCCC/C=C\C=C\[C@@H](C/C=C/C/C=C/C/C=C/CCCCC(=O)O)O |
| InChI | InChI=1S/C24H38O3/c1-2-3-4-5-11-14-17-20-23(25)21-18-15-12-9-7-6-8-10-13-16-19-22-24(26)27/h7-11,14-15,17-18,20,23,25H,2-6,12-13,16,19,21-22H2,1H3,(H,26,27)/b9-7+,10-8+,14-11-,18-15+,20-17+/t23-/m0/s1 |
| InChI Key | WCPFNHAOKQUJEV-HJOFJUAISA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H38O3 |
| Molecular Weight | 374.60 g/mol |
| Exact Mass | 374.28209507 g/mol |
| Topological Polar Surface Area (TPSA) | 57.50 Ų |
| XlogP | 6.70 |
| Atomic LogP (AlogP) | 6.52 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 17 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9874 | 98.74% |
| Caco-2 | - | 0.8194 | 81.94% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6237 | 62.37% |
| OATP2B1 inhibitior | - | 0.8563 | 85.63% |
| OATP1B1 inhibitior | - | 0.4848 | 48.48% |
| OATP1B3 inhibitior | + | 0.8328 | 83.28% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.7562 | 75.62% |
| P-glycoprotein inhibitior | - | 0.5112 | 51.12% |
| P-glycoprotein substrate | - | 0.8793 | 87.93% |
| CYP3A4 substrate | - | 0.5482 | 54.82% |
| CYP2C9 substrate | - | 0.5905 | 59.05% |
| CYP2D6 substrate | - | 0.8674 | 86.74% |
| CYP3A4 inhibition | - | 0.9015 | 90.15% |
| CYP2C9 inhibition | - | 0.9132 | 91.32% |
| CYP2C19 inhibition | - | 0.9359 | 93.59% |
| CYP2D6 inhibition | - | 0.9424 | 94.24% |
| CYP1A2 inhibition | + | 0.7040 | 70.40% |
| CYP2C8 inhibition | - | 0.7828 | 78.28% |
| CYP inhibitory promiscuity | - | 0.8944 | 89.44% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.7735 | 77.35% |
| Carcinogenicity (trinary) | Non-required | 0.7187 | 71.87% |
| Eye corrosion | + | 0.5094 | 50.94% |
| Eye irritation | - | 0.8732 | 87.32% |
| Skin irritation | + | 0.5342 | 53.42% |
| Skin corrosion | - | 0.6600 | 66.00% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6588 | 65.88% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | + | 0.5799 | 57.99% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | - | 0.8217 | 82.17% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | - | 0.8572 | 85.72% |
| Acute Oral Toxicity (c) | IV | 0.6309 | 63.09% |
| Estrogen receptor binding | + | 0.8248 | 82.48% |
| Androgen receptor binding | - | 0.6157 | 61.57% |
| Thyroid receptor binding | - | 0.5501 | 55.01% |
| Glucocorticoid receptor binding | + | 0.5452 | 54.52% |
| Aromatase binding | + | 0.5207 | 52.07% |
| PPAR gamma | + | 0.6329 | 63.29% |
| Honey bee toxicity | - | 0.9784 | 97.84% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9570 | 95.70% |
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 | 98.35% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.17% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.90% | 96.09% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 94.73% | 89.63% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 93.44% | 85.94% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 90.72% | 97.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.65% | 93.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.35% | 90.17% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 86.19% | 92.08% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 85.69% | 96.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 84.66% | 97.29% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.61% | 96.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.54% | 100.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 82.20% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163190734 |
| LOTUS | LTS0101680 |
| wikiData | Q105302001 |