methyl (2E,3E,5Z)-2-(methoxymethylidene)-3-methyl-6-[3-(3-methylbut-2-enoxy)phenyl]hexa-3,5-dienoate
| Internal ID | 688e1666-f93d-402c-8b2a-16c2be6378fc |
| Taxonomy | Benzenoids > Phenol ethers |
| IUPAC Name | methyl (2E,3E,5Z)-2-(methoxymethylidene)-3-methyl-6-[3-(3-methylbut-2-enoxy)phenyl]hexa-3,5-dienoate |
| SMILES (Canonical) | CC(=CCOC1=CC=CC(=C1)C=CC=C(C)C(=COC)C(=O)OC)C |
| SMILES (Isomeric) | CC(=CCOC1=CC=CC(=C1)/C=C\C=C(/C)\C(=C/OC)\C(=O)OC)C |
| InChI | InChI=1S/C21H26O4/c1-16(2)12-13-25-19-11-7-10-18(14-19)9-6-8-17(3)20(15-23-4)21(22)24-5/h6-12,14-15H,13H2,1-5H3/b9-6-,17-8+,20-15+ |
| InChI Key | RIGZIGSLGOTINN-CQTSAADYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H26O4 |
| Molecular Weight | 342.40 g/mol |
| Exact Mass | 342.18310931 g/mol |
| Topological Polar Surface Area (TPSA) | 44.80 Ų |
| XlogP | 5.30 |
| Atomic LogP (AlogP) | 4.69 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of methyl (2E,3E,5Z)-2-(methoxymethylidene)-3-methyl-6-[3-(3-methylbut-2-enoxy)phenyl]hexa-3,5-dienoate](https://plantaedb.com/storage/docs/compounds/2023/11/methyl-2e3e5z-2-methoxymethylidene-3-methyl-6-3-3-methylbut-2-enoxyphenylhexa-35-dienoate.jpg "2D Structure of methyl (2E,3E,5Z)-2-(methoxymethylidene)-3-methyl-6-[3-(3-methylbut-2-enoxy)phenyl]hexa-3,5-dienoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9969 | 99.69% |
| Caco-2 | + | 0.8340 | 83.40% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.8666 | 86.66% |
| OATP2B1 inhibitior | - | 0.8624 | 86.24% |
| OATP1B1 inhibitior | + | 0.9049 | 90.49% |
| OATP1B3 inhibitior | + | 0.9467 | 94.67% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9006 | 90.06% |
| P-glycoprotein inhibitior | + | 0.7898 | 78.98% |
| P-glycoprotein substrate | - | 0.7157 | 71.57% |
| CYP3A4 substrate | + | 0.5862 | 58.62% |
| CYP2C9 substrate | - | 0.6133 | 61.33% |
| CYP2D6 substrate | - | 0.8278 | 82.78% |
| CYP3A4 inhibition | - | 0.8122 | 81.22% |
| CYP2C9 inhibition | - | 0.8251 | 82.51% |
| CYP2C19 inhibition | + | 0.5569 | 55.69% |
| CYP2D6 inhibition | - | 0.8951 | 89.51% |
| CYP1A2 inhibition | + | 0.6626 | 66.26% |
| CYP2C8 inhibition | + | 0.5831 | 58.31% |
| CYP inhibitory promiscuity | + | 0.5584 | 55.84% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6138 | 61.38% |
| Carcinogenicity (trinary) | Non-required | 0.6945 | 69.45% |
| Eye corrosion | - | 0.9604 | 96.04% |
| Eye irritation | - | 0.7977 | 79.77% |
| Skin irritation | - | 0.7446 | 74.46% |
| Skin corrosion | - | 0.9919 | 99.19% |
| Ames mutagenesis | - | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8425 | 84.25% |
| Micronuclear | - | 0.6926 | 69.26% |
| Hepatotoxicity | - | 0.5250 | 52.50% |
| skin sensitisation | - | 0.6224 | 62.24% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | - | 0.5111 | 51.11% |
| Mitochondrial toxicity | - | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.5964 | 59.64% |
| Acute Oral Toxicity (c) | III | 0.5550 | 55.50% |
| Estrogen receptor binding | + | 0.8571 | 85.71% |
| Androgen receptor binding | - | 0.5277 | 52.77% |
| Thyroid receptor binding | + | 0.7646 | 76.46% |
| Glucocorticoid receptor binding | + | 0.5892 | 58.92% |
| Aromatase binding | + | 0.7146 | 71.46% |
| PPAR gamma | + | 0.6182 | 61.82% |
| Honey bee toxicity | - | 0.8128 | 81.28% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5000 | 50.00% |
| Fish aquatic toxicity | + | 0.9868 | 98.68% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.95% | 91.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 96.73% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.55% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 95.18% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.86% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.33% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.38% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.06% | 90.00% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 88.68% | 90.24% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.25% | 98.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.84% | 95.56% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.71% | 95.50% |
| CHEMBL1907602 | P06493 | Cyclin-dependent kinase 1/cyclin B1 | 83.37% | 91.24% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 82.73% | 91.07% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.10% | 94.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.81% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 6439808 |
| LOTUS | LTS0199215 |
| wikiData | Q105236856 |