18-bromo-9E,17E-Octadecadiene-7,15-diynoic acid
| Internal ID | 2865670b-e9b5-4433-8188-4080b95204a0 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids |
| IUPAC Name | (9E,17E)-18-bromooctadeca-9,17-dien-7,15-diynoic acid |
| SMILES (Canonical) | C(CCC#CC=CCCCCC#CC=CBr)CCC(=O)O |
| SMILES (Isomeric) | C(CCC#C/C=C/CCCCC#C/C=C/Br)CCC(=O)O |
| InChI | InChI=1S/C18H23BrO2/c19-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-18(20)21/h1-2,15,17H,3,5,7-10,12,14,16H2,(H,20,21)/b2-1+,17-15+ |
| InChI Key | PKRHWWLSHFMWNA-UUUWWEMDSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C18H23BrO2 |
| Molecular Weight | 351.30 g/mol |
| Exact Mass | 350.08814 g/mol |
| Topological Polar Surface Area (TPSA) | 37.30 Ų |
| XlogP | 5.70 |
| Atomic LogP (AlogP) | 5.05 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 9 |
| 18-bromo-9E,17E-Octadecadiene-7,15-diynoic acid |
| BDBM50259777 |
| LMFA01030675 |
| 18-bromooctadeca-(9E,17E)-diene-7,15-diynoic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9844 | 98.44% |
| Caco-2 | - | 0.5535 | 55.35% |
| Blood Brain Barrier | + | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.5312 | 53.12% |
| OATP2B1 inhibitior | - | 0.8557 | 85.57% |
| OATP1B1 inhibitior | + | 0.8150 | 81.50% |
| OATP1B3 inhibitior | + | 0.8820 | 88.20% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.8370 | 83.70% |
| P-glycoprotein inhibitior | - | 0.7983 | 79.83% |
| P-glycoprotein substrate | - | 0.9385 | 93.85% |
| CYP3A4 substrate | - | 0.5335 | 53.35% |
| CYP2C9 substrate | - | 0.5979 | 59.79% |
| CYP2D6 substrate | - | 0.8543 | 85.43% |
| CYP3A4 inhibition | - | 0.8500 | 85.00% |
| CYP2C9 inhibition | - | 0.6592 | 65.92% |
| CYP2C19 inhibition | - | 0.9225 | 92.25% |
| CYP2D6 inhibition | - | 0.9546 | 95.46% |
| CYP1A2 inhibition | + | 0.5930 | 59.30% |
| CYP2C8 inhibition | - | 0.7581 | 75.81% |
| CYP inhibitory promiscuity | - | 0.9424 | 94.24% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6214 | 62.14% |
| Carcinogenicity (trinary) | Non-required | 0.4377 | 43.77% |
| Eye corrosion | + | 0.9367 | 93.67% |
| Eye irritation | - | 0.5400 | 54.00% |
| Skin irritation | + | 0.7092 | 70.92% |
| Skin corrosion | - | 0.5321 | 53.21% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3771 | 37.71% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.6698 | 66.98% |
| skin sensitisation | + | 0.9139 | 91.39% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | - | 0.7641 | 76.41% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.6536 | 65.36% |
| Acute Oral Toxicity (c) | III | 0.5693 | 56.93% |
| Estrogen receptor binding | + | 0.7473 | 74.73% |
| Androgen receptor binding | - | 0.7724 | 77.24% |
| Thyroid receptor binding | + | 0.6233 | 62.33% |
| Glucocorticoid receptor binding | - | 0.5107 | 51.07% |
| Aromatase binding | - | 0.5931 | 59.31% |
| PPAR gamma | + | 0.7152 | 71.52% |
| Honey bee toxicity | - | 0.8794 | 87.94% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.8459 | 84.59% |
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 | 96.00% | 99.17% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.19% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.26% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.66% | 96.09% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 89.09% | 97.00% |
| CHEMBL4070 | P19784 | Casein kinase II alpha (prime) | 87.87% | 91.67% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.42% | 98.95% |
| CHEMBL5285 | Q99683 | Mitogen-activated protein kinase kinase kinase 5 | 83.37% | 92.26% |
| CHEMBL1829 | O15379 | Histone deacetylase 3 | 81.36% | 95.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 9543590 |
| LOTUS | LTS0135170 |
| wikiData | Q76393958 |