Dichotellate A
| Internal ID | da31d570-e209-420d-a9f4-73e3a75cc17d |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohol esters |
| IUPAC Name | methyl (5Z,8E,10E,12R,14Z)-12-(3-methylbutanoyloxy)icosa-5,8,10,14-tetraenoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C26H42O4/c1-5-6-7-8-13-16-19-24(30-26(28)22-23(2)3)20-17-14-11-9-10-12-15-18-21-25(27)29-4/h10-14,16-17,20,23-24H,5-9,15,18-19,21-22H2,1-4H3/b12-10-,14-11+,16-13-,20-17+/t24-/m1/s1 |
| InChI Key | OKHPUUNJBPCHEJ-CFDCDSIPSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C26H42O4 |
| Molecular Weight | 418.60 g/mol |
| Exact Mass | 418.30830982 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 7.30 |
| Atomic LogP (AlogP) | 6.87 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 17 |
| Methyl 12R-(3-methylbutanoyloxy)-5Z,8E,10E,14Z-eicosatetraenoate |
| methyl (5Z,8E,10E,12R,14Z)-12-(3-methylbutanoyloxy)icosa-5,8,10,14-tetraenoate |
| RefChem:133116 |
| CHEBI:169888 |
| LMFA03000012 |
| (5z,8e,10e,12r,14z)-methyl 12-(3-methyl-1-oxobutoxy)-5,8,10,14-eicosatetraenoate |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9839 | 98.39% |
| Caco-2 | + | 0.6096 | 60.96% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.7060 | 70.60% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | - | 0.4257 | 42.57% |
| OATP1B3 inhibitior | + | 0.9410 | 94.10% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | + | 0.9456 | 94.56% |
| P-glycoprotein inhibitior | + | 0.8625 | 86.25% |
| P-glycoprotein substrate | - | 0.6116 | 61.16% |
| CYP3A4 substrate | + | 0.5822 | 58.22% |
| CYP2C9 substrate | - | 0.8191 | 81.91% |
| CYP2D6 substrate | - | 0.8879 | 88.79% |
| CYP3A4 inhibition | - | 0.8544 | 85.44% |
| CYP2C9 inhibition | - | 0.8605 | 86.05% |
| CYP2C19 inhibition | - | 0.8794 | 87.94% |
| CYP2D6 inhibition | - | 0.9512 | 95.12% |
| CYP1A2 inhibition | - | 0.8133 | 81.33% |
| CYP2C8 inhibition | + | 0.4751 | 47.51% |
| CYP inhibitory promiscuity | - | 0.8760 | 87.60% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6223 | 62.23% |
| Carcinogenicity (trinary) | Non-required | 0.7285 | 72.85% |
| Eye corrosion | - | 0.6713 | 67.13% |
| Eye irritation | - | 0.9353 | 93.53% |
| Skin irritation | - | 0.8662 | 86.62% |
| Skin corrosion | - | 0.9967 | 99.67% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8662 | 86.62% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | - | 0.5500 | 55.00% |
| skin sensitisation | - | 0.7222 | 72.22% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | - | 0.9889 | 98.89% |
| Mitochondrial toxicity | - | 0.9250 | 92.50% |
| Nephrotoxicity | - | 0.6219 | 62.19% |
| Acute Oral Toxicity (c) | III | 0.6442 | 64.42% |
| Estrogen receptor binding | - | 0.5364 | 53.64% |
| Androgen receptor binding | + | 0.5200 | 52.00% |
| Thyroid receptor binding | - | 0.5866 | 58.66% |
| Glucocorticoid receptor binding | + | 0.7270 | 72.70% |
| Aromatase binding | - | 0.6078 | 60.78% |
| PPAR gamma | - | 0.5459 | 54.59% |
| Honey bee toxicity | - | 0.9141 | 91.41% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.6853 | 68.53% |
| Fish aquatic toxicity | + | 0.9811 | 98.11% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 98.21% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 98.07% | 99.17% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 93.83% | 93.56% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 93.07% | 97.29% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 92.82% | 97.21% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.35% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.43% | 96.00% |
| CHEMBL239 | Q07869 | Peroxisome proliferator-activated receptor alpha | 90.40% | 90.75% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 90.35% | 100.00% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.90% | 96.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.66% | 90.17% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 86.99% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.28% | 91.11% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 86.17% | 92.08% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 85.95% | 94.33% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 85.12% | 85.94% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 84.05% | 89.63% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 80.88% | 97.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.77% | 94.45% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 80.49% | 98.03% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.44% | 96.47% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.43% | 96.90% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 52921874 |
| LOTUS | LTS0269186 |
| wikiData | Q105193543 |