methyl (7R,8S,13Z,15Z)-7,14,16-tribromo-8-hydroxyhexadeca-13,15-dien-5-ynoate
| Internal ID | 017dc863-52d7-4299-931b-e6116848edca |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters > Fatty acid methyl esters |
| IUPAC Name | methyl (7R,8S,13Z,15Z)-7,14,16-tribromo-8-hydroxyhexadeca-13,15-dien-5-ynoate |
| SMILES (Canonical) | COC(=O)CCCC#CC(C(CCCCC=C(C=CBr)Br)O)Br |
| SMILES (Isomeric) | COC(=O)CCCC#C[C@H]([C@H](CCCC/C=C(/C=C\Br)\Br)O)Br |
| InChI | InChI=1S/C17H23Br3O3/c1-23-17(22)11-7-3-5-9-15(20)16(21)10-6-2-4-8-14(19)12-13-18/h8,12-13,15-16,21H,2-4,6-7,10-11H2,1H3/b13-12-,14-8-/t15-,16+/m1/s1 |
| InChI Key | AYDCADNHQBXBAP-PIWGKLGXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H23Br3O3 |
| Molecular Weight | 515.10 g/mol |
| Exact Mass | 513.91768 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 4.90 |
| Atomic LogP (AlogP) | 5.21 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9796 | 97.96% |
| Caco-2 | - | 0.5587 | 55.87% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.8015 | 80.15% |
| OATP2B1 inhibitior | - | 0.8556 | 85.56% |
| OATP1B1 inhibitior | + | 0.8817 | 88.17% |
| OATP1B3 inhibitior | + | 0.9194 | 91.94% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.6337 | 63.37% |
| P-glycoprotein inhibitior | - | 0.8283 | 82.83% |
| P-glycoprotein substrate | - | 0.6517 | 65.17% |
| CYP3A4 substrate | + | 0.6085 | 60.85% |
| CYP2C9 substrate | - | 0.8150 | 81.50% |
| CYP2D6 substrate | - | 0.8409 | 84.09% |
| CYP3A4 inhibition | - | 0.8859 | 88.59% |
| CYP2C9 inhibition | - | 0.8179 | 81.79% |
| CYP2C19 inhibition | - | 0.8265 | 82.65% |
| CYP2D6 inhibition | - | 0.9314 | 93.14% |
| CYP1A2 inhibition | - | 0.6871 | 68.71% |
| CYP2C8 inhibition | - | 0.6080 | 60.80% |
| CYP inhibitory promiscuity | - | 0.8266 | 82.66% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.6497 | 64.97% |
| Carcinogenicity (trinary) | Non-required | 0.4972 | 49.72% |
| Eye corrosion | - | 0.6580 | 65.80% |
| Eye irritation | - | 0.9449 | 94.49% |
| Skin irritation | + | 0.4922 | 49.22% |
| Skin corrosion | - | 0.7325 | 73.25% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7654 | 76.54% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.6716 | 67.16% |
| skin sensitisation | + | 0.5551 | 55.51% |
| Respiratory toxicity | - | 0.7556 | 75.56% |
| Reproductive toxicity | - | 0.6421 | 64.21% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.5398 | 53.98% |
| Acute Oral Toxicity (c) | III | 0.6238 | 62.38% |
| Estrogen receptor binding | + | 0.6454 | 64.54% |
| Androgen receptor binding | - | 0.7166 | 71.66% |
| Thyroid receptor binding | + | 0.5975 | 59.75% |
| Glucocorticoid receptor binding | - | 0.5601 | 56.01% |
| Aromatase binding | - | 0.5073 | 50.73% |
| PPAR gamma | + | 0.7191 | 71.91% |
| Honey bee toxicity | - | 0.7924 | 79.24% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.8620 | 86.20% |
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 | 96.33% | 90.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.78% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.68% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.72% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.24% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.09% | 94.45% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 87.57% | 100.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.45% | 96.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.06% | 94.33% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 84.91% | 96.47% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 83.71% | 100.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 83.17% | 97.29% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 82.76% | 94.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.35% | 97.21% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 81.65% | 95.71% |
| CHEMBL321 | P14780 | Matrix metalloproteinase 9 | 81.44% | 92.12% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.93% | 89.34% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 80.71% | 91.07% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 80.16% | 91.24% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.02% | 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 | 51003009 |
| LOTUS | LTS0086599 |
| wikiData | Q104920985 |