5,7,3',5'-Tetrahydroxy-3,6,8,4'-tetramethoxyflavone
| Internal ID | 6d127ac7-5ca9-4dbf-abaf-4216305cc1bd |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 8-O-methylated flavonoids |
| IUPAC Name | 2-(3,5-dihydroxy-4-methoxyphenyl)-5,7-dihydroxy-3,6,8-trimethoxychromen-4-one |
| SMILES (Canonical) | COC1=C(C=C(C=C1O)C2=C(C(=O)C3=C(C(=C(C(=C3O2)OC)O)OC)O)OC)O |
| SMILES (Isomeric) | COC1=C(C=C(C=C1O)C2=C(C(=O)C3=C(C(=C(C(=C3O2)OC)O)OC)O)OC)O |
| InChI | InChI=1S/C19H18O10/c1-25-15-8(20)5-7(6-9(15)21)14-18(27-3)12(23)10-11(22)17(26-2)13(24)19(28-4)16(10)29-14/h5-6,20-22,24H,1-4H3 |
| InChI Key | BZIFACMSBCPHCK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H18O10 |
| Molecular Weight | 406.30 g/mol |
| Exact Mass | 406.08999677 g/mol |
| Topological Polar Surface Area (TPSA) | 144.00 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 2.32 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 5 |
| LMPK12113358 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9417 | 94.17% |
| Caco-2 | + | 0.7631 | 76.31% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.6343 | 63.43% |
| OATP2B1 inhibitior | - | 0.7023 | 70.23% |
| OATP1B1 inhibitior | + | 0.8924 | 89.24% |
| OATP1B3 inhibitior | + | 0.8767 | 87.67% |
| MATE1 inhibitior | + | 0.5400 | 54.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.6680 | 66.80% |
| P-glycoprotein inhibitior | + | 0.6141 | 61.41% |
| P-glycoprotein substrate | - | 0.8673 | 86.73% |
| CYP3A4 substrate | - | 0.5357 | 53.57% |
| 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 | - | 0.5671 | 56.71% |
| CYP inhibitory promiscuity | + | 0.8068 | 80.68% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6142 | 61.42% |
| Eye corrosion | - | 0.9818 | 98.18% |
| Eye irritation | - | 0.5246 | 52.46% |
| 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 | - | 0.3854 | 38.54% |
| Micronuclear | + | 0.8700 | 87.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.9352 | 93.52% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.6208 | 62.08% |
| Acute Oral Toxicity (c) | III | 0.5210 | 52.10% |
| Estrogen receptor binding | + | 0.8699 | 86.99% |
| Androgen receptor binding | + | 0.6256 | 62.56% |
| Thyroid receptor binding | + | 0.6911 | 69.11% |
| Glucocorticoid receptor binding | + | 0.6536 | 65.36% |
| Aromatase binding | + | 0.7207 | 72.07% |
| PPAR gamma | + | 0.7142 | 71.42% |
| Honey bee toxicity | - | 0.9097 | 90.97% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5800 | 58.00% |
| 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 | 99.31% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.44% | 94.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 94.12% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.00% | 89.00% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 90.56% | 98.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.56% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.27% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.08% | 86.33% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.63% | 99.15% |
| CHEMBL2002 | P12268 | Inosine-5'-monophosphate dehydrogenase 2 | 82.70% | 98.21% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 81.30% | 99.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.29% | 99.17% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 81.14% | 94.42% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 44260071 |
| NPASS | NPC74580 |
| LOTUS | LTS0094371 |
| wikiData | Q104950474 |