Methyl tetratriaconta-4,7,10,13,16,19,22,25,28-nonaenoate
| Internal ID | eba9a682-e7cd-4ec1-bdd7-e871f0df9bd9 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters > Fatty acid methyl esters |
| IUPAC Name | methyl tetratriaconta-4,7,10,13,16,19,22,25,28-nonaenoate |
| SMILES (Canonical) | CCCCCC=CCC=CCC=CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC |
| SMILES (Isomeric) | CCCCCC=CCC=CCC=CCC=CCC=CCC=CCC=CCC=CCC=CCCC(=O)OC |
| InChI | InChI=1S/C35H52O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-28-29-30-31-32-33-34-35(36)37-2/h7-8,10-11,13-14,16-17,19-20,22-23,25-26,28-29,31-32H,3-6,9,12,15,18,21,24,27,30,33-34H2,1-2H3 |
| InChI Key | UAFRNGUVHUSFEF-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C35H52O2 |
| Molecular Weight | 504.80 g/mol |
| Exact Mass | 504.396730897 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 11.00 |
| Atomic LogP (AlogP) | 10.65 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 23 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9960 | 99.60% |
| Caco-2 | - | 0.7700 | 77.00% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Plasma membrane | 0.6788 | 67.88% |
| OATP2B1 inhibitior | - | 0.8558 | 85.58% |
| OATP1B1 inhibitior | - | 0.4378 | 43.78% |
| OATP1B3 inhibitior | + | 0.8599 | 85.99% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | + | 0.9562 | 95.62% |
| P-glycoprotein inhibitior | + | 0.6437 | 64.37% |
| P-glycoprotein substrate | - | 0.9029 | 90.29% |
| CYP3A4 substrate | - | 0.5840 | 58.40% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8696 | 86.96% |
| CYP3A4 inhibition | - | 0.9705 | 97.05% |
| CYP2C9 inhibition | - | 0.9433 | 94.33% |
| CYP2C19 inhibition | - | 0.9415 | 94.15% |
| CYP2D6 inhibition | - | 0.9530 | 95.30% |
| CYP1A2 inhibition | + | 0.5466 | 54.66% |
| CYP2C8 inhibition | - | 0.8087 | 80.87% |
| CYP inhibitory promiscuity | - | 0.8518 | 85.18% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6000 | 60.00% |
| Carcinogenicity (trinary) | Non-required | 0.7273 | 72.73% |
| Eye corrosion | + | 0.9418 | 94.18% |
| Eye irritation | - | 0.8217 | 82.17% |
| Skin irritation | + | 0.6313 | 63.13% |
| Skin corrosion | - | 0.9914 | 99.14% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8555 | 85.55% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | - | 0.6267 | 62.67% |
| skin sensitisation | + | 0.8587 | 85.87% |
| Respiratory toxicity | - | 0.8444 | 84.44% |
| Reproductive toxicity | - | 0.9889 | 98.89% |
| Mitochondrial toxicity | - | 1.0000 | 100.00% |
| Nephrotoxicity | - | 0.5941 | 59.41% |
| Acute Oral Toxicity (c) | III | 0.6390 | 63.90% |
| Estrogen receptor binding | + | 0.8037 | 80.37% |
| Androgen receptor binding | - | 0.8178 | 81.78% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | + | 0.6195 | 61.95% |
| Aromatase binding | - | 0.5749 | 57.49% |
| PPAR gamma | + | 0.5740 | 57.40% |
| Honey bee toxicity | - | 0.9856 | 98.56% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.7053 | 70.53% |
| Fish aquatic toxicity | + | 0.9613 | 96.13% |
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 | 97.79% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.09% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.89% | 98.95% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 89.64% | 92.08% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.12% | 96.95% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 87.81% | 94.33% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 85.55% | 89.63% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.78% | 96.00% |
| CHEMBL239 | Q07869 | Peroxisome proliferator-activated receptor alpha | 84.14% | 90.75% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.48% | 90.17% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 83.22% | 97.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.32% | 91.11% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.81% | 100.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.25% | 97.21% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162875534 |
| LOTUS | LTS0159480 |
| wikiData | Q105268722 |