Dimethyl 2-[3-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoylamino]pentanedioate
| Internal ID | 52dfcd3b-9620-4fc7-a894-f500b235d09f |
| Taxonomy | Phenylpropanoids and polyketides > 2-arylbenzofuran flavonoids |
| IUPAC Name | dimethyl 2-[3-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoylamino]pentanedioate |
| SMILES (Canonical) | COC1=CC(=CC2=C1OC(C2CO)C3=CC(=C(C=C3)O)OC)C=CC(=O)NC(CCC(=O)OC)C(=O)OC |
| SMILES (Isomeric) | COC1=CC(=CC2=C1OC(C2CO)C3=CC(=C(C=C3)O)OC)C=CC(=O)NC(CCC(=O)OC)C(=O)OC |
| InChI | InChI=1S/C27H31NO10/c1-34-21-13-16(6-8-20(21)30)25-18(14-29)17-11-15(12-22(35-2)26(17)38-25)5-9-23(31)28-19(27(33)37-4)7-10-24(32)36-3/h5-6,8-9,11-13,18-19,25,29-30H,7,10,14H2,1-4H3,(H,28,31) |
| InChI Key | IGFXMUSMXRGTEH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H31NO10 |
| Molecular Weight | 529.50 g/mol |
| Exact Mass | 529.19479619 g/mol |
| Topological Polar Surface Area (TPSA) | 150.00 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 2.24 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
![2D Structure of Dimethyl 2-[3-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoylamino]pentanedioate](https://plantaedb.com/storage/docs/compounds/2023/11/7bc18940-8305-11ee-a7c1-8d79c80c5723.jpg "2D Structure of Dimethyl 2-[3-[2-(4-hydroxy-3-methoxyphenyl)-3-(hydroxymethyl)-7-methoxy-2,3-dihydro-1-benzofuran-5-yl]prop-2-enoylamino]pentanedioate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9842 | 98.42% |
| Caco-2 | - | 0.8025 | 80.25% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.7429 | 74.29% |
| Subcellular localzation | Mitochondria | 0.5255 | 52.55% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8339 | 83.39% |
| OATP1B3 inhibitior | + | 0.9135 | 91.35% |
| MATE1 inhibitior | - | 0.8246 | 82.46% |
| OCT2 inhibitior | - | 0.8361 | 83.61% |
| BSEP inhibitior | + | 0.9434 | 94.34% |
| P-glycoprotein inhibitior | + | 0.8458 | 84.58% |
| P-glycoprotein substrate | - | 0.5256 | 52.56% |
| CYP3A4 substrate | + | 0.6574 | 65.74% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8293 | 82.93% |
| CYP3A4 inhibition | + | 0.6712 | 67.12% |
| CYP2C9 inhibition | - | 0.6668 | 66.68% |
| CYP2C19 inhibition | - | 0.7973 | 79.73% |
| CYP2D6 inhibition | - | 0.9000 | 90.00% |
| CYP1A2 inhibition | - | 0.7392 | 73.92% |
| CYP2C8 inhibition | + | 0.7197 | 71.97% |
| CYP inhibitory promiscuity | - | 0.6097 | 60.97% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9200 | 92.00% |
| Carcinogenicity (trinary) | Non-required | 0.6071 | 60.71% |
| Eye corrosion | - | 0.9915 | 99.15% |
| Eye irritation | - | 0.9498 | 94.98% |
| Skin irritation | - | 0.7888 | 78.88% |
| Skin corrosion | - | 0.9403 | 94.03% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8144 | 81.44% |
| Micronuclear | + | 0.6500 | 65.00% |
| Hepatotoxicity | - | 0.7698 | 76.98% |
| skin sensitisation | - | 0.8859 | 88.59% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.9444 | 94.44% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | - | 0.5923 | 59.23% |
| Acute Oral Toxicity (c) | III | 0.6418 | 64.18% |
| Estrogen receptor binding | + | 0.8099 | 80.99% |
| Androgen receptor binding | + | 0.7429 | 74.29% |
| Thyroid receptor binding | + | 0.5644 | 56.44% |
| Glucocorticoid receptor binding | + | 0.7925 | 79.25% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.5981 | 59.81% |
| Honey bee toxicity | - | 0.7914 | 79.14% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.8523 | 85.23% |
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 | 98.53% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 98.42% | 96.09% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 96.27% | 96.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.17% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 93.93% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.78% | 99.17% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.96% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.40% | 86.33% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 88.36% | 97.14% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.82% | 94.45% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 87.14% | 97.09% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 86.62% | 100.00% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 86.19% | 91.19% |
| CHEMBL2581 | P07339 | Cathepsin D | 84.37% | 98.95% |
| CHEMBL5028 | O14672 | ADAM10 | 83.24% | 97.50% |
| CHEMBL2413 | P32246 | C-C chemokine receptor type 1 | 83.02% | 89.50% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 81.89% | 89.62% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.46% | 94.73% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 81.21% | 86.92% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.77% | 93.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162947659 |
| LOTUS | LTS0202090 |
| wikiData | Q105112577 |