Ethyl 16-hydroxytricos-8-en-4,6,17,19-tetraynoate
| Internal ID | 8187e3b3-562d-4708-9860-9af25a6c8db4 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols > Long-chain fatty alcohols |
| IUPAC Name | ethyl 16-hydroxytricos-8-en-4,6,17,19-tetraynoate |
| SMILES (Canonical) | CCCC#CC#CC(CCCCCCC=CC#CC#CCCC(=O)OCC)O |
| SMILES (Isomeric) | CCCC#CC#CC(CCCCCCC=CC#CC#CCCC(=O)OCC)O |
| InChI | InChI=1S/C25H32O3/c1-3-5-6-15-18-21-24(26)22-19-16-13-11-9-7-8-10-12-14-17-20-23-25(27)28-4-2/h7-8,24,26H,3-5,9,11,13,16,19-20,22-23H2,1-2H3 |
| InChI Key | FEQWWLBNVBPZBI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C25H32O3 |
| Molecular Weight | 380.50 g/mol |
| Exact Mass | 380.23514488 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 6.10 |
| Atomic LogP (AlogP) | 4.40 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9873 | 98.73% |
| Caco-2 | - | 0.6307 | 63.07% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.8032 | 80.32% |
| OATP2B1 inhibitior | - | 0.8540 | 85.40% |
| OATP1B1 inhibitior | + | 0.8398 | 83.98% |
| OATP1B3 inhibitior | + | 0.9090 | 90.90% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.7152 | 71.52% |
| P-glycoprotein inhibitior | - | 0.5519 | 55.19% |
| P-glycoprotein substrate | - | 0.7438 | 74.38% |
| CYP3A4 substrate | + | 0.6198 | 61.98% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8654 | 86.54% |
| CYP3A4 inhibition | - | 0.7533 | 75.33% |
| CYP2C9 inhibition | - | 0.8627 | 86.27% |
| CYP2C19 inhibition | - | 0.8892 | 88.92% |
| CYP2D6 inhibition | - | 0.9090 | 90.90% |
| CYP1A2 inhibition | - | 0.5655 | 56.55% |
| CYP2C8 inhibition | - | 0.6109 | 61.09% |
| CYP inhibitory promiscuity | - | 0.7172 | 71.72% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7600 | 76.00% |
| Carcinogenicity (trinary) | Non-required | 0.6662 | 66.62% |
| Eye corrosion | - | 0.7235 | 72.35% |
| Eye irritation | - | 0.8213 | 82.13% |
| Skin irritation | - | 0.7364 | 73.64% |
| Skin corrosion | - | 0.9381 | 93.81% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6446 | 64.46% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | - | 0.5974 | 59.74% |
| skin sensitisation | + | 0.7300 | 73.00% |
| Respiratory toxicity | - | 0.9111 | 91.11% |
| Reproductive toxicity | - | 0.8400 | 84.00% |
| Mitochondrial toxicity | - | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.6292 | 62.92% |
| Acute Oral Toxicity (c) | III | 0.4050 | 40.50% |
| Estrogen receptor binding | + | 0.5920 | 59.20% |
| Androgen receptor binding | - | 0.6709 | 67.09% |
| Thyroid receptor binding | + | 0.6128 | 61.28% |
| Glucocorticoid receptor binding | + | 0.5586 | 55.86% |
| Aromatase binding | + | 0.5378 | 53.78% |
| PPAR gamma | - | 0.4842 | 48.42% |
| Honey bee toxicity | - | 0.8455 | 84.55% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.7424 | 74.24% |
| Fish aquatic toxicity | + | 0.9351 | 93.51% |
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 | 98.06% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.59% | 96.09% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 93.13% | 89.63% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 92.49% | 96.38% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.50% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.27% | 98.95% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 91.20% | 92.86% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 91.11% | 97.29% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 90.74% | 96.47% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.62% | 96.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.29% | 94.45% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 90.18% | 92.08% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 89.99% | 95.71% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 89.96% | 85.94% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 88.95% | 93.56% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 86.48% | 97.47% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.92% | 100.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 84.76% | 98.03% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 84.23% | 91.81% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.61% | 89.34% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 83.59% | 95.17% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 83.11% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.68% | 94.73% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 82.18% | 100.00% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 82.17% | 92.50% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 82.12% | 97.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 81.49% | 97.21% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.59% | 90.71% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 80.28% | 86.67% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.02% | 94.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162897003 |
| LOTUS | LTS0024388 |
| wikiData | Q104994151 |