(7E,9S,10S,13E)-14,16,16-tribromo-9,10-dihydroxyhexadeca-7,13,15-trien-5-ynoic acid
| Internal ID | 4e30540b-cdb1-462e-bf72-6827fac927cd |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Long-chain fatty acids |
| IUPAC Name | (7E,9S,10S,13E)-14,16,16-tribromo-9,10-dihydroxyhexadeca-7,13,15-trien-5-ynoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H19Br3O4/c17-12(11-15(18)19)7-6-9-14(21)13(20)8-4-2-1-3-5-10-16(22)23/h4,7-8,11,13-14,20-21H,3,5-6,9-10H2,(H,22,23)/b8-4+,12-7+/t13-,14-/m0/s1 |
| InChI Key | LPFSGZGTAGPTBH-ATQZMAGNSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H19Br3O4 |
| Molecular Weight | 515.00 g/mol |
| Exact Mass | 513.88130 g/mol |
| Topological Polar Surface Area (TPSA) | 77.80 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 4.21 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8011 | 80.11% |
| Caco-2 | - | 0.7346 | 73.46% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.7503 | 75.03% |
| OATP2B1 inhibitior | - | 0.8563 | 85.63% |
| OATP1B1 inhibitior | + | 0.8620 | 86.20% |
| OATP1B3 inhibitior | + | 0.9420 | 94.20% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.5599 | 55.99% |
| P-glycoprotein inhibitior | - | 0.8870 | 88.70% |
| P-glycoprotein substrate | - | 0.8117 | 81.17% |
| CYP3A4 substrate | + | 0.5483 | 54.83% |
| CYP2C9 substrate | - | 0.7929 | 79.29% |
| CYP2D6 substrate | - | 0.8471 | 84.71% |
| CYP3A4 inhibition | - | 0.7450 | 74.50% |
| CYP2C9 inhibition | - | 0.8255 | 82.55% |
| CYP2C19 inhibition | - | 0.8622 | 86.22% |
| CYP2D6 inhibition | - | 0.9153 | 91.53% |
| CYP1A2 inhibition | - | 0.7303 | 73.03% |
| CYP2C8 inhibition | - | 0.7875 | 78.75% |
| CYP inhibitory promiscuity | - | 0.9303 | 93.03% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7231 | 72.31% |
| Carcinogenicity (trinary) | Non-required | 0.4207 | 42.07% |
| Eye corrosion | - | 0.7471 | 74.71% |
| Eye irritation | - | 0.9295 | 92.95% |
| Skin irritation | - | 0.6281 | 62.81% |
| Skin corrosion | - | 0.5583 | 55.83% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5212 | 52.12% |
| Micronuclear | - | 0.7100 | 71.00% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.6218 | 62.18% |
| Respiratory toxicity | + | 0.7333 | 73.33% |
| Reproductive toxicity | - | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.5750 | 57.50% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.5541 | 55.41% |
| Estrogen receptor binding | + | 0.5991 | 59.91% |
| Androgen receptor binding | - | 0.7869 | 78.69% |
| Thyroid receptor binding | + | 0.6701 | 67.01% |
| Glucocorticoid receptor binding | - | 0.4786 | 47.86% |
| Aromatase binding | - | 0.5135 | 51.35% |
| PPAR gamma | + | 0.7830 | 78.30% |
| Honey bee toxicity | - | 0.8399 | 83.99% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.7131 | 71.31% |
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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 95.06% | 90.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 92.95% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.74% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.78% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.05% | 96.09% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.62% | 100.00% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 87.53% | 96.38% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 84.51% | 83.82% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.83% | 96.00% |
| CHEMBL4681 | P42330 | Aldo-keto-reductase family 1 member C3 | 83.42% | 89.05% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.60% | 93.56% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 82.07% | 91.19% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 80.95% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 101966611 |
| LOTUS | LTS0147532 |
| wikiData | Q105155146 |