methyl 2-[(5,7-dihydroxy-3-methoxy-6-methyl-1-oxo-3H-2-benzofuran-4-yl)oxy]-4-methoxy-6-methyl-3-(3-oxobut-1-enyl)benzoate
| Internal ID | 6c51458f-741d-40b3-acd8-02fcb7ae32da |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Ethers > Diarylethers |
| IUPAC Name | methyl 2-[(5,7-dihydroxy-3-methoxy-6-methyl-1-oxo-3H-2-benzofuran-4-yl)oxy]-4-methoxy-6-methyl-3-(3-oxobut-1-enyl)benzoate |
| SMILES (Canonical) | CC1=CC(=C(C(=C1C(=O)OC)OC2=C(C(=C(C3=C2C(OC3=O)OC)O)C)O)C=CC(=O)C)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)C)OC |
| InChI | InChI=1S/C24H24O10/c1-10-9-14(30-4)13(8-7-11(2)25)20(15(10)22(28)31-5)33-21-17-16(18(26)12(3)19(21)27)23(29)34-24(17)32-6/h7-9,24,26-27H,1-6H3 |
| InChI Key | TVYLNARNSQHLQF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C24H24O10 |
| Molecular Weight | 472.40 g/mol |
| Exact Mass | 472.13694696 g/mol |
| Topological Polar Surface Area (TPSA) | 138.00 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 3.72 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of methyl 2-[(5,7-dihydroxy-3-methoxy-6-methyl-1-oxo-3H-2-benzofuran-4-yl)oxy]-4-methoxy-6-methyl-3-(3-oxobut-1-enyl)benzoate](https://plantaedb.com/storage/docs/compounds/2023/11/dd870780-8546-11ee-8214-99d56674c255.jpg "2D Structure of methyl 2-[(5,7-dihydroxy-3-methoxy-6-methyl-1-oxo-3H-2-benzofuran-4-yl)oxy]-4-methoxy-6-methyl-3-(3-oxobut-1-enyl)benzoate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9640 | 96.40% |
| Caco-2 | + | 0.5727 | 57.27% |
| Blood Brain Barrier | - | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.5459 | 54.59% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8294 | 82.94% |
| OATP1B3 inhibitior | - | 0.2335 | 23.35% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.7304 | 73.04% |
| P-glycoprotein inhibitior | + | 0.7144 | 71.44% |
| P-glycoprotein substrate | - | 0.5877 | 58.77% |
| CYP3A4 substrate | + | 0.6571 | 65.71% |
| CYP2C9 substrate | - | 0.7988 | 79.88% |
| CYP2D6 substrate | - | 0.8727 | 87.27% |
| 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 | + | 0.7823 | 78.23% |
| 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 | - | 0.6470 | 64.70% |
| Skin irritation | - | 0.7617 | 76.17% |
| Skin corrosion | - | 0.9582 | 95.82% |
| Ames mutagenesis | + | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5085 | 50.85% |
| Micronuclear | + | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.5854 | 58.54% |
| skin sensitisation | - | 0.8167 | 81.67% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | - | 0.6947 | 69.47% |
| Acute Oral Toxicity (c) | II | 0.4907 | 49.07% |
| Estrogen receptor binding | + | 0.8508 | 85.08% |
| Androgen receptor binding | + | 0.6588 | 65.88% |
| Thyroid receptor binding | + | 0.5374 | 53.74% |
| Glucocorticoid receptor binding | + | 0.8042 | 80.42% |
| Aromatase binding | + | 0.5921 | 59.21% |
| PPAR gamma | + | 0.6572 | 65.72% |
| Honey bee toxicity | - | 0.8045 | 80.45% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5700 | 57.00% |
| 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 | 97.55% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.09% | 85.14% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.32% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 92.35% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.00% | 86.33% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 90.95% | 97.21% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 90.05% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.87% | 94.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.95% | 94.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.49% | 99.23% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 86.19% | 91.07% |
| CHEMBL2002 | P12268 | Inosine-5'-monophosphate dehydrogenase 2 | 85.50% | 98.21% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.80% | 99.17% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 81.73% | 93.03% |
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 | 162815946 |
| LOTUS | LTS0228205 |
| wikiData | Q104197876 |