5,2',3'-Trihydroxy-3,7,8-trimethoxyflavone
| Internal ID | c25735b6-40ef-441f-a121-84795d1c8d33 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 8-O-methylated flavonoids |
| IUPAC Name | 2-(2,3-dihydroxyphenyl)-5-hydroxy-3,7,8-trimethoxychromen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H16O8/c1-23-11-7-10(20)12-14(22)18(25-3)15(26-17(12)16(11)24-2)8-5-4-6-9(19)13(8)21/h4-7,19-21H,1-3H3 |
| InChI Key | KUONMAVDKWYILZ-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C18H16O8 |
| Molecular Weight | 360.30 g/mol |
| Exact Mass | 360.08451746 g/mol |
| Topological Polar Surface Area (TPSA) | 115.00 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 2.60 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 4 |
| CHEBI:193370 |
| LMPK12113070 |
| 2-(2,3-dihydroxyphenyl)-5-hydroxy-3,7,8-trimethoxychromen-4-one |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9464 | 94.64% |
| Caco-2 | + | 0.7005 | 70.05% |
| Blood Brain Barrier | - | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.7784 | 77.84% |
| OATP2B1 inhibitior | - | 0.7045 | 70.45% |
| OATP1B1 inhibitior | + | 0.9090 | 90.90% |
| OATP1B3 inhibitior | + | 0.9791 | 97.91% |
| MATE1 inhibitior | + | 0.5400 | 54.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.5395 | 53.95% |
| P-glycoprotein inhibitior | + | 0.6634 | 66.34% |
| P-glycoprotein substrate | - | 0.6718 | 67.18% |
| CYP3A4 substrate | + | 0.5538 | 55.38% |
| 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 | + | 0.6470 | 64.70% |
| CYP inhibitory promiscuity | + | 0.5295 | 52.95% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6022 | 60.22% |
| Eye corrosion | - | 0.9832 | 98.32% |
| Eye irritation | + | 0.7011 | 70.11% |
| Skin irritation | - | 0.7279 | 72.79% |
| Skin corrosion | - | 0.9633 | 96.33% |
| Ames mutagenesis | + | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5123 | 51.23% |
| Micronuclear | + | 0.8500 | 85.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.9405 | 94.05% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.8333 | 83.33% |
| Mitochondrial toxicity | + | 0.6500 | 65.00% |
| Nephrotoxicity | - | 0.6103 | 61.03% |
| Acute Oral Toxicity (c) | II | 0.4732 | 47.32% |
| Estrogen receptor binding | + | 0.8754 | 87.54% |
| Androgen receptor binding | + | 0.7043 | 70.43% |
| Thyroid receptor binding | + | 0.6083 | 60.83% |
| Glucocorticoid receptor binding | + | 0.8341 | 83.41% |
| Aromatase binding | + | 0.6447 | 64.47% |
| PPAR gamma | + | 0.7576 | 75.76% |
| Honey bee toxicity | - | 0.8696 | 86.96% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5849 | 58.49% |
| 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 | 98.66% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 95.61% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.37% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.28% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.91% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.11% | 89.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 91.66% | 98.75% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 88.04% | 99.15% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 87.50% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.13% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.92% | 99.17% |
| CHEMBL3194 | P02766 | Transthyretin | 86.48% | 90.71% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 83.95% | 90.20% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.05% | 91.49% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 82.67% | 80.78% |
| CHEMBL2002 | P12268 | Inosine-5'-monophosphate dehydrogenase 2 | 81.75% | 98.21% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 80.13% | 93.65% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 14134167 |
| LOTUS | LTS0167757 |
| wikiData | Q105146271 |