3-[2-[(5,7-dihydroxy-3-methoxy-6-methyl-1-oxo-3H-2-benzofuran-4-yl)oxy]-6-methoxy-3-methoxycarbonyl-4-methylphenyl]prop-2-enoic acid
| Internal ID | b92ec862-a8aa-4db6-9752-0e700a9a5024 |
| Taxonomy | Phenylpropanoids and polyketides > Cinnamic acids and derivatives > Cinnamic acids |
| IUPAC Name | 3-[2-[(5,7-dihydroxy-3-methoxy-6-methyl-1-oxo-3H-2-benzofuran-4-yl)oxy]-6-methoxy-3-methoxycarbonyl-4-methylphenyl]prop-2-enoic acid |
| SMILES (Canonical) | CC1=CC(=C(C(=C1C(=O)OC)OC2=C(C(=C(C3=C2C(OC3=O)OC)O)C)O)C=CC(=O)O)OC |
| SMILES (Isomeric) | CC1=CC(=C(C(=C1C(=O)OC)OC2=C(C(=C(C3=C2C(OC3=O)OC)O)C)O)C=CC(=O)O)OC |
| InChI | InChI=1S/C23H22O11/c1-9-8-12(30-3)11(6-7-13(24)25)19(14(9)21(28)31-4)33-20-16-15(17(26)10(2)18(20)27)22(29)34-23(16)32-5/h6-8,23,26-27H,1-5H3,(H,24,25) |
| InChI Key | NJXPKCFORWWXRW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H22O11 |
| Molecular Weight | 474.40 g/mol |
| Exact Mass | 474.11621151 g/mol |
| Topological Polar Surface Area (TPSA) | 158.00 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 3.22 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of 3-[2-[(5,7-dihydroxy-3-methoxy-6-methyl-1-oxo-3H-2-benzofuran-4-yl)oxy]-6-methoxy-3-methoxycarbonyl-4-methylphenyl]prop-2-enoic acid](https://plantaedb.com/storage/docs/compounds/2023/11/6e4a59b0-84c0-11ee-9847-f9f5ff893f1a.jpg "2D Structure of 3-[2-[(5,7-dihydroxy-3-methoxy-6-methyl-1-oxo-3H-2-benzofuran-4-yl)oxy]-6-methoxy-3-methoxycarbonyl-4-methylphenyl]prop-2-enoic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9640 | 96.40% |
| Caco-2 | + | 0.5285 | 52.85% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5459 | 54.59% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8149 | 81.49% |
| OATP1B3 inhibitior | - | 0.2335 | 23.35% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.6481 | 64.81% |
| P-glycoprotein inhibitior | + | 0.6291 | 62.91% |
| P-glycoprotein substrate | - | 0.6187 | 61.87% |
| CYP3A4 substrate | + | 0.6481 | 64.81% |
| CYP2C9 substrate | - | 0.8043 | 80.43% |
| CYP2D6 substrate | - | 0.8802 | 88.02% |
| CYP3A4 inhibition | - | 0.5468 | 54.68% |
| CYP2C9 inhibition | - | 0.5750 | 57.50% |
| CYP2C19 inhibition | - | 0.7403 | 74.03% |
| CYP2D6 inhibition | - | 0.8673 | 86.73% |
| CYP1A2 inhibition | + | 0.5096 | 50.96% |
| CYP2C8 inhibition | + | 0.8051 | 80.51% |
| CYP inhibitory promiscuity | + | 0.7215 | 72.15% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9743 | 97.43% |
| Carcinogenicity (trinary) | Danger | 0.6069 | 60.69% |
| Eye corrosion | - | 0.9873 | 98.73% |
| Eye irritation | - | 0.7193 | 71.93% |
| Skin irritation | - | 0.7617 | 76.17% |
| Skin corrosion | - | 0.9582 | 95.82% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5308 | 53.08% |
| Micronuclear | + | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.5479 | 54.79% |
| skin sensitisation | - | 0.8167 | 81.67% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.8026 | 80.26% |
| Acute Oral Toxicity (c) | II | 0.4907 | 49.07% |
| Estrogen receptor binding | + | 0.8404 | 84.04% |
| Androgen receptor binding | + | 0.6788 | 67.88% |
| Thyroid receptor binding | - | 0.5110 | 51.10% |
| Glucocorticoid receptor binding | + | 0.8092 | 80.92% |
| Aromatase binding | + | 0.5751 | 57.51% |
| PPAR gamma | + | 0.6589 | 65.89% |
| Honey bee toxicity | - | 0.8344 | 83.44% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9897 | 98.97% |
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 | 96.45% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.17% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.76% | 86.33% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.57% | 85.14% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 92.47% | 96.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 88.51% | 99.23% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.12% | 89.00% |
| CHEMBL2002 | P12268 | Inosine-5'-monophosphate dehydrogenase 2 | 85.90% | 98.21% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.69% | 94.73% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 84.47% | 91.07% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.04% | 99.17% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 83.63% | 93.03% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.26% | 99.15% |
| CHEMBL2041 | P07949 | Tyrosine-protein kinase receptor RET | 81.82% | 91.79% |
| CHEMBL3194 | P02766 | Transthyretin | 81.78% | 90.71% |
| CHEMBL2094127 | P06493 | Cyclin-dependent kinase 1/cyclin B | 81.40% | 96.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.00% | 95.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162815945 |
| LOTUS | LTS0253518 |
| wikiData | Q104172570 |