Methyl 3-(3,4-dihydroxyphenyl)-2-[6-[2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2-oxopyran-3-yl]prop-2-enoate
| Internal ID | b24b5b42-a4a8-43f8-ae4e-8e51c85dd508 |
| Taxonomy | Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Hydroxycinnamic acids and derivatives > Coumaric acids and derivatives |
| IUPAC Name | methyl 3-(3,4-dihydroxyphenyl)-2-[6-[2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2-oxopyran-3-yl]prop-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H18O9/c1-31-22(29)15(8-13-4-7-17(25)19(27)10-13)21-20(28)11-14(32-23(21)30)5-2-12-3-6-16(24)18(26)9-12/h2-11,24-28H,1H3 |
| InChI Key | KSCNEEIWGUYULB-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C23H18O9 |
| Molecular Weight | 438.40 g/mol |
| Exact Mass | 438.09508215 g/mol |
| Topological Polar Surface Area (TPSA) | 154.00 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 3.05 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 5 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of Methyl 3-(3,4-dihydroxyphenyl)-2-[6-[2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2-oxopyran-3-yl]prop-2-enoate](https://plantaedb.com/storage/docs/compounds/2023/11/d2b3a580-85a2-11ee-95be-a7d0f4f977eb.jpg "2D Structure of Methyl 3-(3,4-dihydroxyphenyl)-2-[6-[2-(3,4-dihydroxyphenyl)ethenyl]-4-hydroxy-2-oxopyran-3-yl]prop-2-enoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8892 | 88.92% |
| Caco-2 | - | 0.8346 | 83.46% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.7430 | 74.30% |
| OATP2B1 inhibitior | + | 0.5749 | 57.49% |
| OATP1B1 inhibitior | + | 0.9298 | 92.98% |
| OATP1B3 inhibitior | + | 0.9739 | 97.39% |
| MATE1 inhibitior | - | 0.6200 | 62.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.8516 | 85.16% |
| P-glycoprotein inhibitior | + | 0.6471 | 64.71% |
| P-glycoprotein substrate | - | 0.8359 | 83.59% |
| CYP3A4 substrate | + | 0.5219 | 52.19% |
| CYP2C9 substrate | - | 0.5816 | 58.16% |
| CYP2D6 substrate | - | 0.8758 | 87.58% |
| CYP3A4 inhibition | - | 0.9138 | 91.38% |
| CYP2C9 inhibition | - | 0.5904 | 59.04% |
| CYP2C19 inhibition | + | 0.6463 | 64.63% |
| CYP2D6 inhibition | - | 0.9200 | 92.00% |
| CYP1A2 inhibition | - | 0.5712 | 57.12% |
| CYP2C8 inhibition | + | 0.5521 | 55.21% |
| CYP inhibitory promiscuity | - | 0.5103 | 51.03% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9011 | 90.11% |
| Carcinogenicity (trinary) | Non-required | 0.5431 | 54.31% |
| Eye corrosion | - | 0.9818 | 98.18% |
| Eye irritation | - | 0.7169 | 71.69% |
| Skin irritation | - | 0.7081 | 70.81% |
| Skin corrosion | - | 0.9301 | 93.01% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7402 | 74.02% |
| Micronuclear | + | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.5524 | 55.24% |
| skin sensitisation | - | 0.8329 | 83.29% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.5719 | 57.19% |
| Acute Oral Toxicity (c) | III | 0.5011 | 50.11% |
| Estrogen receptor binding | + | 0.9017 | 90.17% |
| Androgen receptor binding | + | 0.9452 | 94.52% |
| Thyroid receptor binding | + | 0.5793 | 57.93% |
| Glucocorticoid receptor binding | + | 0.8814 | 88.14% |
| Aromatase binding | + | 0.5360 | 53.60% |
| PPAR gamma | + | 0.8051 | 80.51% |
| Honey bee toxicity | - | 0.8525 | 85.25% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9807 | 98.07% |
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 | 99.68% | 91.11% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 95.30% | 91.49% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.76% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.44% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.87% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.22% | 94.73% |
| CHEMBL3194 | P02766 | Transthyretin | 90.96% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.75% | 89.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.06% | 96.00% |
| CHEMBL3788 | O00444 | Serine/threonine-protein kinase PLK4 | 87.38% | 83.65% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.59% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.36% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.94% | 90.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 83.65% | 90.71% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 82.39% | 91.38% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 81.02% | 80.78% |
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 | 76211576 |
| LOTUS | LTS0023585 |
| wikiData | Q104170564 |