2-(2,3-Dihydroxy-6-methoxyphenyl)-5-hydroxy-7-methoxychromen-4-one
| Internal ID | af781b12-2b07-4e00-be3d-e5b88c5cef88 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 7-O-methylated flavonoids |
| IUPAC Name | 2-(2,3-dihydroxy-6-methoxyphenyl)-5-hydroxy-7-methoxychromen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H14O7/c1-22-8-5-10(19)15-11(20)7-14(24-13(15)6-8)16-12(23-2)4-3-9(18)17(16)21/h3-7,18-19,21H,1-2H3 |
| InChI Key | FOFPMCBKQYNSSW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H14O7 |
| Molecular Weight | 330.29 g/mol |
| Exact Mass | 330.07395278 g/mol |
| Topological Polar Surface Area (TPSA) | 105.00 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 2.59 |
| H-Bond Acceptor | 7 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9497 | 94.97% |
| Caco-2 | + | 0.6699 | 66.99% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7985 | 79.85% |
| OATP2B1 inhibitior | - | 0.5607 | 56.07% |
| OATP1B1 inhibitior | + | 0.9040 | 90.40% |
| OATP1B3 inhibitior | + | 0.9910 | 99.10% |
| MATE1 inhibitior | + | 0.5400 | 54.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.7417 | 74.17% |
| P-glycoprotein inhibitior | - | 0.4505 | 45.05% |
| P-glycoprotein substrate | - | 0.8256 | 82.56% |
| CYP3A4 substrate | + | 0.5253 | 52.53% |
| CYP2C9 substrate | - | 0.6887 | 68.87% |
| CYP2D6 substrate | - | 0.8370 | 83.70% |
| CYP3A4 inhibition | - | 0.6426 | 64.26% |
| CYP2C9 inhibition | - | 0.6061 | 60.61% |
| CYP2C19 inhibition | + | 0.6079 | 60.79% |
| CYP2D6 inhibition | - | 0.8565 | 85.65% |
| CYP1A2 inhibition | + | 0.8621 | 86.21% |
| CYP2C8 inhibition | + | 0.6670 | 66.70% |
| CYP inhibitory promiscuity | + | 0.5928 | 59.28% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6148 | 61.48% |
| Eye corrosion | - | 0.9795 | 97.95% |
| Eye irritation | + | 0.9046 | 90.46% |
| Skin irritation | - | 0.6593 | 65.93% |
| Skin corrosion | - | 0.9509 | 95.09% |
| Ames mutagenesis | + | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6771 | 67.71% |
| Micronuclear | + | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.7375 | 73.75% |
| skin sensitisation | - | 0.9292 | 92.92% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.8667 | 86.67% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.6516 | 65.16% |
| Acute Oral Toxicity (c) | III | 0.5027 | 50.27% |
| Estrogen receptor binding | + | 0.8918 | 89.18% |
| Androgen receptor binding | + | 0.8772 | 87.72% |
| Thyroid receptor binding | + | 0.7093 | 70.93% |
| Glucocorticoid receptor binding | + | 0.8622 | 86.22% |
| Aromatase binding | + | 0.7583 | 75.83% |
| PPAR gamma | + | 0.8064 | 80.64% |
| Honey bee toxicity | - | 0.8725 | 87.25% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.6249 | 62.49% |
| Fish aquatic toxicity | + | 0.9062 | 90.62% |
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 | 98.82% | 91.11% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 96.22% | 99.15% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 96.15% | 94.00% |
| CHEMBL3194 | P02766 | Transthyretin | 95.22% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.12% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 92.65% | 85.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.72% | 89.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.37% | 91.49% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.07% | 94.45% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 89.76% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.15% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.65% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.53% | 98.95% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 83.60% | 93.65% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 83.16% | 94.42% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 82.13% | 93.99% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.84% | 98.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.78% | 99.17% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.03% | 90.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162915422 |
| LOTUS | LTS0249237 |
| wikiData | Q104998744 |