Methyl 3-[4-[(4-buta-2,3-dienoxyphenyl)methoxy]phenyl]prop-2-enoate
| Internal ID | ec6728be-e895-40a6-b2d0-3c77cd23b6db |
| Taxonomy | Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Cinnamic acid esters |
| IUPAC Name | methyl 3-[4-[(4-buta-2,3-dienoxyphenyl)methoxy]phenyl]prop-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H20O4/c1-3-4-15-24-19-12-7-18(8-13-19)16-25-20-10-5-17(6-11-20)9-14-21(22)23-2/h4-14H,1,15-16H2,2H3 |
| InChI Key | HLKPORZRDZAWMC-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C21H20O4 |
| Molecular Weight | 336.40 g/mol |
| Exact Mass | 336.13615911 g/mol |
| Topological Polar Surface Area (TPSA) | 44.80 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 4.17 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of Methyl 3-[4-[(4-buta-2,3-dienoxyphenyl)methoxy]phenyl]prop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/cid-90943415.jpg "2D Structure of Methyl 3-[4-[(4-buta-2,3-dienoxyphenyl)methoxy]phenyl]prop-2-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9936 | 99.36% |
| Caco-2 | - | 0.5535 | 55.35% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.8801 | 88.01% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9353 | 93.53% |
| OATP1B3 inhibitior | + | 0.9674 | 96.74% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9487 | 94.87% |
| P-glycoprotein inhibitior | - | 0.4604 | 46.04% |
| P-glycoprotein substrate | - | 0.8888 | 88.88% |
| CYP3A4 substrate | + | 0.5453 | 54.53% |
| CYP2C9 substrate | - | 0.6043 | 60.43% |
| CYP2D6 substrate | - | 0.8440 | 84.40% |
| CYP3A4 inhibition | + | 0.5000 | 50.00% |
| CYP2C9 inhibition | - | 0.5783 | 57.83% |
| CYP2C19 inhibition | + | 0.6920 | 69.20% |
| CYP2D6 inhibition | - | 0.9367 | 93.67% |
| CYP1A2 inhibition | + | 0.7209 | 72.09% |
| CYP2C8 inhibition | + | 0.6978 | 69.78% |
| CYP inhibitory promiscuity | + | 0.7736 | 77.36% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6311 | 63.11% |
| Carcinogenicity (trinary) | Non-required | 0.5682 | 56.82% |
| Eye corrosion | - | 0.9484 | 94.84% |
| Eye irritation | - | 0.8344 | 83.44% |
| Skin irritation | - | 0.8539 | 85.39% |
| Skin corrosion | - | 0.9880 | 98.80% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8545 | 85.45% |
| Micronuclear | - | 0.5093 | 50.93% |
| Hepatotoxicity | - | 0.6750 | 67.50% |
| skin sensitisation | - | 0.7097 | 70.97% |
| Respiratory toxicity | - | 0.7333 | 73.33% |
| Reproductive toxicity | - | 0.6444 | 64.44% |
| Mitochondrial toxicity | - | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.6687 | 66.87% |
| Acute Oral Toxicity (c) | III | 0.7293 | 72.93% |
| Estrogen receptor binding | + | 0.9607 | 96.07% |
| Androgen receptor binding | + | 0.8769 | 87.69% |
| Thyroid receptor binding | + | 0.6864 | 68.64% |
| Glucocorticoid receptor binding | + | 0.8591 | 85.91% |
| Aromatase binding | + | 0.8050 | 80.50% |
| PPAR gamma | + | 0.7216 | 72.16% |
| Honey bee toxicity | - | 0.8480 | 84.80% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.9929 | 99.29% |
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 | 97.73% | 99.17% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 96.53% | 92.51% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 95.34% | 90.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.14% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 94.22% | 96.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.47% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.16% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.59% | 90.17% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 87.49% | 97.53% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 85.74% | 89.67% |
| CHEMBL2095172 | P14867 | GABA-A receptor; alpha-1/beta-2/gamma-2 | 85.24% | 92.67% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 84.65% | 90.24% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.50% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.20% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.77% | 94.45% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 82.97% | 95.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.28% | 94.73% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.64% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 90943415 |
| LOTUS | LTS0240759 |
| wikiData | Q104167974 |