5,2',5'-Trihydroxy-3,7,8-trimethoxyflavone
| Internal ID | bed74b44-67de-45bc-8be0-5abf77988645 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 8-O-methylated flavonoids |
| IUPAC Name | 2-(2,5-dihydroxyphenyl)-5-hydroxy-3,7,8-trimethoxychromen-4-one |
| SMILES (Canonical) | COC1=C(C2=C(C(=C1)O)C(=O)C(=C(O2)C3=C(C=CC(=C3)O)O)OC)OC |
| SMILES (Isomeric) | COC1=C(C2=C(C(=C1)O)C(=O)C(=C(O2)C3=C(C=CC(=C3)O)O)OC)OC |
| InChI | InChI=1S/C18H16O8/c1-23-12-7-11(21)13-14(22)18(25-3)15(26-17(13)16(12)24-2)9-6-8(19)4-5-10(9)20/h4-7,19-21H,1-3H3 |
| InChI Key | MPUJXMMGZIJDTB-UHFFFAOYSA-N |
| Popularity | 0 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 |
| RefChem:100946 |
| 2-(2,5-dihydroxyphenyl)-5-hydroxy-3,7,8-trimethoxychromen-4-one |
| 117259-12-8 |
| LMPK12113072 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9711 | 97.11% |
| Caco-2 | + | 0.7269 | 72.69% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.7936 | 79.36% |
| OATP2B1 inhibitior | - | 0.7057 | 70.57% |
| OATP1B1 inhibitior | + | 0.9099 | 90.99% |
| OATP1B3 inhibitior | + | 0.9480 | 94.80% |
| MATE1 inhibitior | + | 0.5400 | 54.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.5395 | 53.95% |
| P-glycoprotein inhibitior | + | 0.6306 | 63.06% |
| P-glycoprotein substrate | - | 0.7624 | 76.24% |
| CYP3A4 substrate | + | 0.5263 | 52.63% |
| CYP2C9 substrate | - | 0.6401 | 64.01% |
| CYP2D6 substrate | - | 0.8296 | 82.96% |
| CYP3A4 inhibition | - | 0.7237 | 72.37% |
| CYP2C9 inhibition | - | 0.6863 | 68.63% |
| CYP2C19 inhibition | + | 0.6566 | 65.66% |
| CYP2D6 inhibition | - | 0.8329 | 83.29% |
| CYP1A2 inhibition | + | 0.8642 | 86.42% |
| CYP2C8 inhibition | + | 0.6718 | 67.18% |
| CYP inhibitory promiscuity | + | 0.7231 | 72.31% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5851 | 58.51% |
| Eye corrosion | - | 0.9825 | 98.25% |
| Eye irritation | + | 0.7622 | 76.22% |
| Skin irritation | - | 0.7275 | 72.75% |
| Skin corrosion | - | 0.9759 | 97.59% |
| Ames mutagenesis | + | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5461 | 54.61% |
| Micronuclear | + | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.5000 | 50.00% |
| skin sensitisation | - | 0.9511 | 95.11% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.5438 | 54.38% |
| Acute Oral Toxicity (c) | III | 0.4741 | 47.41% |
| Estrogen receptor binding | + | 0.8729 | 87.29% |
| Androgen receptor binding | + | 0.7926 | 79.26% |
| Thyroid receptor binding | + | 0.5982 | 59.82% |
| Glucocorticoid receptor binding | + | 0.8415 | 84.15% |
| Aromatase binding | + | 0.6574 | 65.74% |
| PPAR gamma | + | 0.7278 | 72.78% |
| Honey bee toxicity | - | 0.8732 | 87.32% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5449 | 54.49% |
| Fish aquatic toxicity | + | 0.8969 | 89.69% |
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 | 98.18% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.68% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 92.96% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.16% | 86.33% |
| CHEMBL3194 | P02766 | Transthyretin | 91.87% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.56% | 89.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 89.90% | 99.15% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.64% | 98.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.55% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.59% | 98.95% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 85.29% | 80.78% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 84.95% | 90.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.15% | 94.45% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 84.03% | 94.42% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 83.81% | 99.23% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.15% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 14134164 |
| LOTUS | LTS0182397 |
| wikiData | Q105169752 |