2-[(3-Hydroxy-4-methoxyphenyl)methylidene]-4,6-dimethoxy-1-benzofuran-3-one
| Internal ID | 12608a9a-d01d-447a-955d-8e046cec14df |
| Taxonomy | Phenylpropanoids and polyketides > Aurone flavonoids |
| IUPAC Name | 2-[(3-hydroxy-4-methoxyphenyl)methylidene]-4,6-dimethoxy-1-benzofuran-3-one |
| SMILES (Canonical) | COC1=C(C=C(C=C1)C=C2C(=O)C3=C(O2)C=C(C=C3OC)OC)O |
| SMILES (Isomeric) | COC1=C(C=C(C=C1)C=C2C(=O)C3=C(O2)C=C(C=C3OC)OC)O |
| InChI | InChI=1S/C18H16O6/c1-21-11-8-14(23-3)17-15(9-11)24-16(18(17)20)7-10-4-5-13(22-2)12(19)6-10/h4-9,19H,1-3H3 |
| InChI Key | YUECETOWCFGWQI-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H16O6 |
| Molecular Weight | 328.30 g/mol |
| Exact Mass | 328.09468823 g/mol |
| Topological Polar Surface Area (TPSA) | 74.20 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 3.03 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of 2-[(3-Hydroxy-4-methoxyphenyl)methylidene]-4,6-dimethoxy-1-benzofuran-3-one](https://plantaedb.com/storage/docs/compounds/2023/11/2-3-hydroxy-4-methoxyphenylmethylidene-46-dimethoxy-1-benzofuran-3-one.jpg "2D Structure of 2-[(3-Hydroxy-4-methoxyphenyl)methylidene]-4,6-dimethoxy-1-benzofuran-3-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9964 | 99.64% |
| Caco-2 | + | 0.9240 | 92.40% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.6833 | 68.33% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9200 | 92.00% |
| OATP1B3 inhibitior | + | 0.9672 | 96.72% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.5077 | 50.77% |
| P-glycoprotein inhibitior | + | 0.6701 | 67.01% |
| P-glycoprotein substrate | - | 0.9470 | 94.70% |
| CYP3A4 substrate | - | 0.5139 | 51.39% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7544 | 75.44% |
| CYP3A4 inhibition | + | 0.6226 | 62.26% |
| CYP2C9 inhibition | - | 0.8548 | 85.48% |
| CYP2C19 inhibition | + | 0.8372 | 83.72% |
| CYP2D6 inhibition | - | 0.8692 | 86.92% |
| CYP1A2 inhibition | + | 0.9244 | 92.44% |
| CYP2C8 inhibition | + | 0.4831 | 48.31% |
| CYP inhibitory promiscuity | + | 0.9089 | 90.89% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Danger | 0.5440 | 54.40% |
| Eye corrosion | - | 0.9845 | 98.45% |
| Eye irritation | - | 0.6276 | 62.76% |
| Skin irritation | - | 0.7284 | 72.84% |
| Skin corrosion | - | 0.9827 | 98.27% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7739 | 77.39% |
| Micronuclear | + | 0.8059 | 80.59% |
| Hepatotoxicity | - | 0.6125 | 61.25% |
| skin sensitisation | - | 0.7608 | 76.08% |
| Respiratory toxicity | - | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | + | 0.5414 | 54.14% |
| Acute Oral Toxicity (c) | II | 0.6486 | 64.86% |
| Estrogen receptor binding | + | 0.8806 | 88.06% |
| Androgen receptor binding | + | 0.7059 | 70.59% |
| Thyroid receptor binding | + | 0.6801 | 68.01% |
| Glucocorticoid receptor binding | + | 0.6167 | 61.67% |
| Aromatase binding | + | 0.5862 | 58.62% |
| PPAR gamma | + | 0.7637 | 76.37% |
| Honey bee toxicity | - | 0.8442 | 84.42% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.9834 | 98.34% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.82% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.63% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.32% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.20% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.72% | 89.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.46% | 91.49% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.97% | 96.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.78% | 98.95% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.10% | 90.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.55% | 99.23% |
| CHEMBL3194 | P02766 | Transthyretin | 86.53% | 90.71% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.32% | 94.73% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 85.30% | 99.15% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.98% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 84.66% | 94.00% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 83.54% | 96.12% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.07% | 98.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.31% | 99.17% |
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 | 76391582 |
| LOTUS | LTS0140620 |
| wikiData | Q105362725 |