Methyl 7-methoxy-9-methylhexadeca-4,8-dienoate
| Internal ID | 883ad3d4-e580-462f-a8c2-9751b4325958 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters > Fatty acid methyl esters |
| IUPAC Name | methyl 7-methoxy-9-methylhexadeca-4,8-dienoate |
| SMILES (Canonical) | CCCCCCCC(=CC(CC=CCCC(=O)OC)OC)C |
| SMILES (Isomeric) | CCCCCCCC(=CC(CC=CCCC(=O)OC)OC)C |
| InChI | InChI=1S/C19H34O3/c1-5-6-7-8-10-13-17(2)16-18(21-3)14-11-9-12-15-19(20)22-4/h9,11,16,18H,5-8,10,12-15H2,1-4H3 |
| InChI Key | MCGZBWQJEOOXGB-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H34O3 |
| Molecular Weight | 310.50 g/mol |
| Exact Mass | 310.25079494 g/mol |
| Topological Polar Surface Area (TPSA) | 35.50 Ų |
| XlogP | 5.80 |
| Atomic LogP (AlogP) | 5.21 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 13 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9941 | 99.41% |
| Caco-2 | + | 0.8732 | 87.32% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.5231 | 52.31% |
| OATP2B1 inhibitior | - | 0.8527 | 85.27% |
| OATP1B1 inhibitior | + | 0.8286 | 82.86% |
| OATP1B3 inhibitior | + | 0.9445 | 94.45% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.7516 | 75.16% |
| P-glycoprotein inhibitior | - | 0.5251 | 52.51% |
| P-glycoprotein substrate | - | 0.7213 | 72.13% |
| CYP3A4 substrate | + | 0.5345 | 53.45% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8693 | 86.93% |
| CYP3A4 inhibition | - | 0.9249 | 92.49% |
| CYP2C9 inhibition | - | 0.9092 | 90.92% |
| CYP2C19 inhibition | - | 0.8664 | 86.64% |
| CYP2D6 inhibition | - | 0.9431 | 94.31% |
| CYP1A2 inhibition | - | 0.7258 | 72.58% |
| CYP2C8 inhibition | - | 0.6956 | 69.56% |
| CYP inhibitory promiscuity | - | 0.6737 | 67.37% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6223 | 62.23% |
| Carcinogenicity (trinary) | Non-required | 0.6560 | 65.60% |
| Eye corrosion | - | 0.6797 | 67.97% |
| Eye irritation | - | 0.5521 | 55.21% |
| Skin irritation | - | 0.6721 | 67.21% |
| Skin corrosion | - | 0.9959 | 99.59% |
| Ames mutagenesis | - | 0.9154 | 91.54% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8770 | 87.70% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | - | 0.5842 | 58.42% |
| skin sensitisation | - | 0.5420 | 54.20% |
| Respiratory toxicity | - | 0.8444 | 84.44% |
| Reproductive toxicity | - | 0.9667 | 96.67% |
| Mitochondrial toxicity | - | 0.9750 | 97.50% |
| Nephrotoxicity | + | 0.5946 | 59.46% |
| Acute Oral Toxicity (c) | IV | 0.5205 | 52.05% |
| Estrogen receptor binding | - | 0.6638 | 66.38% |
| Androgen receptor binding | - | 0.6899 | 68.99% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | - | 0.5247 | 52.47% |
| Aromatase binding | - | 0.6464 | 64.64% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | - | 0.9343 | 93.43% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.8542 | 85.42% |
| Fish aquatic toxicity | + | 0.9625 | 96.25% |
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 | 98.76% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.91% | 96.09% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 94.68% | 97.29% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.17% | 98.95% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 91.37% | 92.08% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.24% | 91.11% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.19% | 96.95% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 86.83% | 85.94% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 86.75% | 92.86% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.66% | 91.19% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.38% | 94.45% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.24% | 94.33% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 86.19% | 97.21% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 85.16% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.53% | 93.56% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.50% | 100.00% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 84.15% | 98.03% |
| CHEMBL256 | P0DMS8 | Adenosine A3 receptor | 83.82% | 95.93% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.40% | 96.00% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 80.27% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162935829 |
| LOTUS | LTS0030203 |
| wikiData | Q105161193 |