3,5,3',4'-Tetrahydroxy-6,7,8-trimethoxyflavone
| Internal ID | f7309670-5d0a-4350-831e-9e6db1a7012d |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavones > Flavonols |
| IUPAC Name | 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-6,7,8-trimethoxychromen-4-one |
| SMILES (Canonical) | COC1=C(C(=C2C(=C1O)C(=O)C(=C(O2)C3=CC(=C(C=C3)O)O)O)OC)OC |
| SMILES (Isomeric) | COC1=C(C(=C2C(=C1O)C(=O)C(=C(O2)C3=CC(=C(C=C3)O)O)O)OC)OC |
| InChI | InChI=1S/C18H16O9/c1-24-16-12(22)10-11(21)13(23)14(7-4-5-8(19)9(20)6-7)27-15(10)17(25-2)18(16)26-3/h4-6,19-20,22-23H,1-3H3 |
| InChI Key | OFGHNZOBBMHLFF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C18H16O9 |
| Molecular Weight | 376.30 g/mol |
| Exact Mass | 376.07943208 g/mol |
| Topological Polar Surface Area (TPSA) | 135.00 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 2.31 |
| H-Bond Acceptor | 9 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 4 |
| CHEBI:180428 |
| LMPK12113332 |
| 2-(3,4-dihydroxyphenyl)-3,5-dihydroxy-6,7,8-trimethoxychromen-4-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9464 | 94.64% |
| Caco-2 | + | 0.5887 | 58.87% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7784 | 77.84% |
| OATP2B1 inhibitior | - | 0.6887 | 68.87% |
| OATP1B1 inhibitior | + | 0.9516 | 95.16% |
| OATP1B3 inhibitior | + | 0.9791 | 97.91% |
| MATE1 inhibitior | + | 0.5400 | 54.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.5342 | 53.42% |
| P-glycoprotein inhibitior | - | 0.5206 | 52.06% |
| P-glycoprotein substrate | - | 0.8791 | 87.91% |
| CYP3A4 substrate | + | 0.5119 | 51.19% |
| CYP2C9 substrate | - | 0.6887 | 68.87% |
| CYP2D6 substrate | - | 0.8370 | 83.70% |
| CYP3A4 inhibition | - | 0.7900 | 79.00% |
| CYP2C9 inhibition | - | 0.8973 | 89.73% |
| CYP2C19 inhibition | - | 0.7079 | 70.79% |
| CYP2D6 inhibition | - | 0.9069 | 90.69% |
| CYP1A2 inhibition | + | 0.8325 | 83.25% |
| CYP2C8 inhibition | + | 0.8165 | 81.65% |
| CYP inhibitory promiscuity | + | 0.5295 | 52.95% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6022 | 60.22% |
| Eye corrosion | - | 0.9832 | 98.32% |
| Eye irritation | - | 0.5067 | 50.67% |
| Skin irritation | - | 0.7279 | 72.79% |
| Skin corrosion | - | 0.9633 | 96.33% |
| Ames mutagenesis | + | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6619 | 66.19% |
| Micronuclear | + | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | - | 0.9405 | 94.05% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.7937 | 79.37% |
| Acute Oral Toxicity (c) | II | 0.4732 | 47.32% |
| Estrogen receptor binding | + | 0.8314 | 83.14% |
| Androgen receptor binding | + | 0.7600 | 76.00% |
| Thyroid receptor binding | + | 0.6466 | 64.66% |
| Glucocorticoid receptor binding | + | 0.7679 | 76.79% |
| Aromatase binding | + | 0.5855 | 58.55% |
| PPAR gamma | + | 0.7474 | 74.74% |
| Honey bee toxicity | - | 0.8711 | 87.11% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.9122 | 91.22% |
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 | 99.47% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.92% | 94.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 93.85% | 99.15% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 93.33% | 94.45% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.82% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.36% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.84% | 86.33% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 90.30% | 98.11% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 90.06% | 85.30% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.72% | 95.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.14% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.18% | 99.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.24% | 99.17% |
| CHEMBL3194 | P02766 | Transthyretin | 80.24% | 90.71% |
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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| PubChem | 44260067 |
| NPASS | NPC221388 |
| LOTUS | LTS0060971 |
| wikiData | Q105191021 |