5,6,3',5'-Tetrahydroxy-3,7,8,4'-tetramethoxyflavone
| Internal ID | 38fc0eff-1578-4761-931c-56ad97dba6c3 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 8-O-methylated flavonoids |
| IUPAC Name | 2-(3,5-dihydroxy-4-methoxyphenyl)-5,6-dihydroxy-3,7,8-trimethoxychromen-4-one |
| SMILES (Canonical) | COC1=C(C=C(C=C1O)C2=C(C(=O)C3=C(C(=C(C(=C3O2)OC)OC)O)O)OC)O |
| SMILES (Isomeric) | COC1=C(C=C(C=C1O)C2=C(C(=O)C3=C(C(=C(C(=C3O2)OC)OC)O)O)OC)O |
| InChI | InChI=1S/C19H18O10/c1-25-15-8(20)5-7(6-9(15)21)14-17(26-2)12(23)10-11(22)13(24)18(27-3)19(28-4)16(10)29-14/h5-6,20-22,24H,1-4H3 |
| InChI Key | UPLDEGKZHMADGM-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 |
| LMPK12113360 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8929 | 89.29% |
| Caco-2 | + | 0.7002 | 70.02% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6201 | 62.01% |
| OATP2B1 inhibitior | - | 0.7025 | 70.25% |
| OATP1B1 inhibitior | + | 0.9125 | 91.25% |
| OATP1B3 inhibitior | + | 0.9642 | 96.42% |
| MATE1 inhibitior | + | 0.5400 | 54.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.6710 | 67.10% |
| P-glycoprotein inhibitior | - | 0.4927 | 49.27% |
| P-glycoprotein substrate | - | 0.8837 | 88.37% |
| CYP3A4 substrate | - | 0.5335 | 53.35% |
| CYP2C9 substrate | - | 0.6887 | 68.87% |
| CYP2D6 substrate | - | 0.8370 | 83.70% |
| CYP3A4 inhibition | + | 0.5000 | 50.00% |
| CYP2C9 inhibition | - | 0.9529 | 95.29% |
| CYP2C19 inhibition | - | 0.8494 | 84.94% |
| CYP2D6 inhibition | - | 0.8673 | 86.73% |
| CYP1A2 inhibition | + | 0.8089 | 80.89% |
| CYP2C8 inhibition | + | 0.5000 | 50.00% |
| CYP inhibitory promiscuity | + | 0.6328 | 63.28% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6337 | 63.37% |
| Eye corrosion | - | 0.9831 | 98.31% |
| Eye irritation | + | 0.5663 | 56.63% |
| Skin irritation | - | 0.7214 | 72.14% |
| Skin corrosion | - | 0.9429 | 94.29% |
| Ames mutagenesis | - | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3981 | 39.81% |
| Micronuclear | + | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.5625 | 56.25% |
| skin sensitisation | - | 0.9216 | 92.16% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | - | 0.6106 | 61.06% |
| Acute Oral Toxicity (c) | III | 0.4821 | 48.21% |
| Estrogen receptor binding | + | 0.8432 | 84.32% |
| Androgen receptor binding | + | 0.6481 | 64.81% |
| Thyroid receptor binding | + | 0.6054 | 60.54% |
| Glucocorticoid receptor binding | + | 0.7187 | 71.87% |
| Aromatase binding | + | 0.7254 | 72.54% |
| PPAR gamma | + | 0.7171 | 71.71% |
| Honey bee toxicity | - | 0.8773 | 87.73% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.8910 | 89.10% |
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 | 98.97% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 94.96% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.67% | 98.95% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.26% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.48% | 89.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.30% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.93% | 86.33% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 85.21% | 94.42% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.16% | 95.56% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.54% | 99.15% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.01% | 99.17% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 81.76% | 98.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 44260073 |
| NPASS | NPC26596 |
| LOTUS | LTS0009052 |
| wikiData | Q105276849 |