5,7,2'-Trihydroxy-3,6,4',5'-tetramethoxyflavone
| Internal ID | 9a549e8d-2b76-4acc-985e-58f0c410e1a9 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 6-O-methylated flavonoids |
| IUPAC Name | 5,7-dihydroxy-2-(2-hydroxy-4,5-dimethoxyphenyl)-3,6-dimethoxychromen-4-one |
| SMILES (Canonical) | COC1=C(C=C(C(=C1)C2=C(C(=O)C3=C(O2)C=C(C(=C3O)OC)O)OC)O)OC |
| SMILES (Isomeric) | COC1=C(C=C(C(=C1)C2=C(C(=O)C3=C(O2)C=C(C(=C3O)OC)O)OC)O)OC |
| InChI | InChI=1S/C19H18O9/c1-24-11-5-8(9(20)6-12(11)25-2)17-19(27-4)16(23)14-13(28-17)7-10(21)18(26-3)15(14)22/h5-7,20-22H,1-4H3 |
| InChI Key | YEALILHFFIHIQL-UHFFFAOYSA-N |
| Popularity | 1 reference 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 | 2.80 |
| Atomic LogP (AlogP) | 2.61 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 5 |
| CHEBI:166620 |
| LMPK12113056 |
| 5,7-dihydroxy-2-(2-hydroxy-4,5-dimethoxyphenyl)-3,6-dimethoxychromen-4-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9417 | 94.17% |
| Caco-2 | + | 0.6161 | 61.61% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6343 | 63.43% |
| OATP2B1 inhibitior | - | 0.7032 | 70.32% |
| OATP1B1 inhibitior | + | 0.9107 | 91.07% |
| OATP1B3 inhibitior | + | 0.8767 | 87.67% |
| MATE1 inhibitior | + | 0.5400 | 54.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.6303 | 63.03% |
| P-glycoprotein inhibitior | + | 0.6880 | 68.80% |
| P-glycoprotein substrate | - | 0.8254 | 82.54% |
| CYP3A4 substrate | + | 0.5258 | 52.58% |
| 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 | + | 0.6130 | 61.30% |
| CYP inhibitory promiscuity | + | 0.8068 | 80.68% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6142 | 61.42% |
| Eye corrosion | - | 0.9818 | 98.18% |
| Eye irritation | + | 0.5279 | 52.79% |
| Skin irritation | - | 0.7187 | 71.87% |
| Skin corrosion | - | 0.9573 | 95.73% |
| Ames mutagenesis | - | 0.5100 | 51.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5882 | 58.82% |
| Micronuclear | + | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.9352 | 93.52% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.8056 | 80.56% |
| Acute Oral Toxicity (c) | III | 0.5210 | 52.10% |
| Estrogen receptor binding | + | 0.9227 | 92.27% |
| Androgen receptor binding | + | 0.6667 | 66.67% |
| Thyroid receptor binding | + | 0.6996 | 69.96% |
| Glucocorticoid receptor binding | + | 0.8095 | 80.95% |
| Aromatase binding | + | 0.6667 | 66.67% |
| PPAR gamma | + | 0.7527 | 75.27% |
| Honey bee toxicity | - | 0.8840 | 88.40% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5749 | 57.49% |
| 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 | 97.70% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.27% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.73% | 89.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.64% | 86.33% |
| CHEMBL3194 | P02766 | Transthyretin | 90.85% | 90.71% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.32% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.98% | 98.95% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.52% | 98.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.77% | 99.17% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 84.13% | 94.42% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 82.48% | 99.15% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.21% | 90.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 44259895 |
| NPASS | NPC222750 |
| LOTUS | LTS0177517 |
| wikiData | Q105347121 |