methyl (4Z,6R,7S)-14,14-dibromo-6,7-dihydroxytetradeca-4,13-dienoate
| Internal ID | 6bfaac1a-98a0-4000-83e5-680d7a1b6a2f |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters > Fatty acid methyl esters |
| IUPAC Name | methyl (4Z,6R,7S)-14,14-dibromo-6,7-dihydroxytetradeca-4,13-dienoate |
| SMILES (Canonical) | COC(=O)CCC=CC(C(CCCCCC=C(Br)Br)O)O |
| SMILES (Isomeric) | COC(=O)CC/C=C\[C@H]([C@H](CCCCCC=C(Br)Br)O)O |
| InChI | InChI=1S/C15H24Br2O4/c1-21-15(20)11-7-6-9-13(19)12(18)8-4-2-3-5-10-14(16)17/h6,9-10,12-13,18-19H,2-5,7-8,11H2,1H3/b9-6-/t12-,13+/m0/s1 |
| InChI Key | FFPKKWNJQCYPHB-QDIXBRCLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H24Br2O4 |
| Molecular Weight | 428.16 g/mol |
| Exact Mass | 428.00209 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 3.80 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9099 | 90.99% |
| Caco-2 | - | 0.6781 | 67.81% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.8107 | 81.07% |
| OATP2B1 inhibitior | - | 0.8527 | 85.27% |
| OATP1B1 inhibitior | + | 0.8913 | 89.13% |
| OATP1B3 inhibitior | + | 0.9273 | 92.73% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.5000 | 50.00% |
| P-glycoprotein inhibitior | - | 0.8986 | 89.86% |
| P-glycoprotein substrate | - | 0.8107 | 81.07% |
| CYP3A4 substrate | + | 0.5541 | 55.41% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8396 | 83.96% |
| CYP3A4 inhibition | - | 0.9247 | 92.47% |
| CYP2C9 inhibition | - | 0.8211 | 82.11% |
| CYP2C19 inhibition | - | 0.8437 | 84.37% |
| CYP2D6 inhibition | - | 0.9136 | 91.36% |
| CYP1A2 inhibition | - | 0.7023 | 70.23% |
| CYP2C8 inhibition | - | 0.9050 | 90.50% |
| CYP inhibitory promiscuity | - | 0.9428 | 94.28% |
| UGT catelyzed | - | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.7447 | 74.47% |
| Carcinogenicity (trinary) | Non-required | 0.5510 | 55.10% |
| Eye corrosion | - | 0.9145 | 91.45% |
| Eye irritation | - | 0.8716 | 87.16% |
| Skin irritation | - | 0.7266 | 72.66% |
| Skin corrosion | - | 0.9385 | 93.85% |
| Ames mutagenesis | - | 0.7037 | 70.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7157 | 71.57% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | - | 0.6576 | 65.76% |
| skin sensitisation | - | 0.6538 | 65.38% |
| Respiratory toxicity | - | 0.6778 | 67.78% |
| Reproductive toxicity | - | 0.6595 | 65.95% |
| Mitochondrial toxicity | + | 0.6125 | 61.25% |
| Nephrotoxicity | - | 0.5949 | 59.49% |
| Acute Oral Toxicity (c) | III | 0.5474 | 54.74% |
| Estrogen receptor binding | + | 0.5587 | 55.87% |
| Androgen receptor binding | - | 0.8409 | 84.09% |
| Thyroid receptor binding | - | 0.5933 | 59.33% |
| Glucocorticoid receptor binding | + | 0.6495 | 64.95% |
| Aromatase binding | - | 0.5990 | 59.90% |
| PPAR gamma | + | 0.6666 | 66.66% |
| Honey bee toxicity | - | 0.8723 | 87.23% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9287 | 92.87% |
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 | 97.15% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.75% | 96.09% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 92.76% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.51% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.86% | 98.95% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 90.29% | 95.17% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 89.73% | 94.33% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 89.56% | 89.34% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 87.80% | 97.29% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.76% | 93.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.81% | 90.17% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 86.28% | 96.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.53% | 95.50% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 84.83% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.55% | 91.19% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 83.36% | 95.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.94% | 94.73% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.95% | 98.75% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 80.71% | 87.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 51002802 |
| LOTUS | LTS0182492 |
| wikiData | Q104994612 |