2-(4,6-Dihydroxy-2,3-dimethoxyphenyl)-5-hydroxy-6,7-dimethoxychromen-4-one
| Internal ID | 80d180e9-57ba-4ce0-808d-14fb91951187 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 7-O-methylated flavonoids |
| IUPAC Name | 2-(4,6-dihydroxy-2,3-dimethoxyphenyl)-5-hydroxy-6,7-dimethoxychromen-4-one |
| SMILES (Canonical) | COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=C(C(=C(C=C3O)O)OC)OC)O)OC |
| SMILES (Isomeric) | COC1=C(C(=C2C(=C1)OC(=CC2=O)C3=C(C(=C(C=C3O)O)OC)OC)O)OC |
| InChI | InChI=1S/C19H18O9/c1-24-13-7-12-14(16(23)18(13)26-3)9(21)6-11(28-12)15-8(20)5-10(22)17(25-2)19(15)27-4/h5-7,20,22-23H,1-4H3 |
| InChI Key | QOYVOTWLPFJZOC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H18O9 |
| Molecular Weight | 390.30 g/mol |
| Exact Mass | 390.09508215 g/mol |
| Topological Polar Surface Area (TPSA) | 124.00 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 2.61 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9417 | 94.17% |
| Caco-2 | + | 0.7344 | 73.44% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6343 | 63.43% |
| OATP2B1 inhibitior | - | 0.7083 | 70.83% |
| OATP1B1 inhibitior | + | 0.8597 | 85.97% |
| OATP1B3 inhibitior | + | 0.8767 | 87.67% |
| MATE1 inhibitior | + | 0.5400 | 54.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.7436 | 74.36% |
| P-glycoprotein inhibitior | - | 0.4505 | 45.05% |
| P-glycoprotein substrate | - | 0.7720 | 77.20% |
| CYP3A4 substrate | + | 0.5420 | 54.20% |
| CYP2C9 substrate | - | 0.6401 | 64.01% |
| CYP2D6 substrate | - | 0.8296 | 82.96% |
| CYP3A4 inhibition | + | 0.6154 | 61.54% |
| CYP2C9 inhibition | - | 0.7484 | 74.84% |
| CYP2C19 inhibition | + | 0.5640 | 56.40% |
| CYP2D6 inhibition | - | 0.7310 | 73.10% |
| CYP1A2 inhibition | + | 0.8610 | 86.10% |
| CYP2C8 inhibition | + | 0.5425 | 54.25% |
| CYP inhibitory promiscuity | + | 0.8068 | 80.68% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6142 | 61.42% |
| Eye corrosion | - | 0.9818 | 98.18% |
| Eye irritation | + | 0.6092 | 60.92% |
| Skin irritation | - | 0.7187 | 71.87% |
| Skin corrosion | - | 0.9573 | 95.73% |
| Ames mutagenesis | - | 0.6464 | 64.64% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7049 | 70.49% |
| Micronuclear | + | 0.8700 | 87.00% |
| Hepatotoxicity | - | 0.5875 | 58.75% |
| skin sensitisation | - | 0.9352 | 93.52% |
| Respiratory toxicity | - | 0.5556 | 55.56% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.8379 | 83.79% |
| Acute Oral Toxicity (c) | III | 0.5210 | 52.10% |
| Estrogen receptor binding | + | 0.8786 | 87.86% |
| Androgen receptor binding | + | 0.5814 | 58.14% |
| Thyroid receptor binding | + | 0.6178 | 61.78% |
| Glucocorticoid receptor binding | + | 0.7973 | 79.73% |
| Aromatase binding | + | 0.6558 | 65.58% |
| PPAR gamma | + | 0.7119 | 71.19% |
| Honey bee toxicity | - | 0.8421 | 84.21% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6749 | 67.49% |
| Fish aquatic toxicity | + | 0.8724 | 87.24% |
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 | 99.16% | 91.11% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 94.83% | 85.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.79% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.76% | 89.00% |
| CHEMBL3194 | P02766 | Transthyretin | 90.29% | 90.71% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 87.71% | 96.21% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.68% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.61% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.81% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.91% | 99.15% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.64% | 94.45% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 82.96% | 99.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.29% | 99.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.23% | 90.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.17% | 90.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.01% | 98.75% |
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 | 162942672 |
| LOTUS | LTS0065047 |
| wikiData | Q105225228 |