6-bromo-(5E,15Z)-octadeca-5,15-diene-11,13,17-triynoic acid methyl ester
| Internal ID | c52ca2bf-7deb-47d8-a579-8461a2c277a9 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids |
| IUPAC Name | (5E,15Z)-6-bromooctadeca-5,15-dien-11,13,17-triynoic acid |
| SMILES (Canonical) | C#CC=CC#CC#CCCCCC(=CCCCC(=O)O)Br |
| SMILES (Isomeric) | C#C/C=C\C#CC#CCCCC/C(=C\CCCC(=O)O)/Br |
| InChI | InChI=1S/C18H19BrO2/c1-2-3-4-5-6-7-8-9-10-11-14-17(19)15-12-13-16-18(20)21/h1,3-4,15H,9-14,16H2,(H,20,21)/b4-3-,17-15+ |
| InChI Key | IQBQVQQXKHQANW-BNXREGJKSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H19BrO2 |
| Molecular Weight | 347.20 g/mol |
| Exact Mass | 346.05684 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 4.70 |
| Atomic LogP (AlogP) | 4.28 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9843 | 98.43% |
| Caco-2 | - | 0.5171 | 51.71% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6273 | 62.73% |
| OATP2B1 inhibitior | - | 0.8564 | 85.64% |
| OATP1B1 inhibitior | + | 0.8374 | 83.74% |
| OATP1B3 inhibitior | + | 0.8994 | 89.94% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.5611 | 56.11% |
| P-glycoprotein inhibitior | - | 0.8918 | 89.18% |
| P-glycoprotein substrate | - | 0.8563 | 85.63% |
| CYP3A4 substrate | + | 0.5147 | 51.47% |
| CYP2C9 substrate | - | 0.5979 | 59.79% |
| CYP2D6 substrate | - | 0.8543 | 85.43% |
| CYP3A4 inhibition | - | 0.8693 | 86.93% |
| CYP2C9 inhibition | - | 0.6503 | 65.03% |
| CYP2C19 inhibition | - | 0.8941 | 89.41% |
| CYP2D6 inhibition | - | 0.9476 | 94.76% |
| CYP1A2 inhibition | - | 0.5516 | 55.16% |
| CYP2C8 inhibition | - | 0.6526 | 65.26% |
| CYP inhibitory promiscuity | - | 0.9172 | 91.72% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6226 | 62.26% |
| Carcinogenicity (trinary) | Non-required | 0.4550 | 45.50% |
| Eye corrosion | + | 0.8407 | 84.07% |
| Eye irritation | - | 0.8561 | 85.61% |
| Skin irritation | + | 0.5460 | 54.60% |
| Skin corrosion | - | 0.7010 | 70.10% |
| Ames mutagenesis | - | 0.5000 | 50.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7128 | 71.28% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | - | 0.6946 | 69.46% |
| skin sensitisation | + | 0.8414 | 84.14% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | - | 0.7436 | 74.36% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.6089 | 60.89% |
| Acute Oral Toxicity (c) | III | 0.5203 | 52.03% |
| Estrogen receptor binding | + | 0.6018 | 60.18% |
| Androgen receptor binding | - | 0.7183 | 71.83% |
| Thyroid receptor binding | + | 0.5417 | 54.17% |
| Glucocorticoid receptor binding | + | 0.5739 | 57.39% |
| Aromatase binding | + | 0.6227 | 62.27% |
| PPAR gamma | + | 0.6334 | 63.34% |
| Honey bee toxicity | - | 0.8547 | 85.47% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9137 | 91.37% |
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 | 92.31% | 99.17% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.29% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.06% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.69% | 98.95% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 82.76% | 97.00% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 81.84% | 93.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.69% | 91.11% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.48% | 96.38% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 129861905 |
| LOTUS | LTS0223036 |
| wikiData | Q77385053 |