5,4'-Dihydroxy-3,7,8,2'-tetramethoxyflavone
| Internal ID | 2db93e65-2ad8-4010-b5fa-e4956198da6f |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 8-O-methylated flavonoids |
| IUPAC Name | 5-hydroxy-2-(4-hydroxy-2-methoxyphenyl)-3,7,8-trimethoxychromen-4-one |
| SMILES (Canonical) | COC1=C(C=CC(=C1)O)C2=C(C(=O)C3=C(O2)C(=C(C=C3O)OC)OC)OC |
| SMILES (Isomeric) | COC1=C(C=CC(=C1)O)C2=C(C(=O)C3=C(O2)C(=C(C=C3O)OC)OC)OC |
| InChI | InChI=1S/C19H18O8/c1-23-12-7-9(20)5-6-10(12)16-19(26-4)15(22)14-11(21)8-13(24-2)17(25-3)18(14)27-16/h5-8,20-21H,1-4H3 |
| InChI Key | VPCSAGVHBAHHIW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H18O8 |
| Molecular Weight | 374.30 g/mol |
| Exact Mass | 374.10016753 g/mol |
| Topological Polar Surface Area (TPSA) | 104.00 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 2.91 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| RefChem:100993 |
| 5-hydroxy-2-(4-hydroxy-2-methoxyphenyl)-3,7,8-trimethoxychromen-4-one |
| 71787-03-6 |
| LMPK12113284 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9711 | 97.11% |
| Caco-2 | + | 0.7527 | 75.27% |
| Blood Brain Barrier | - | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.7936 | 79.36% |
| OATP2B1 inhibitior | - | 0.7090 | 70.90% |
| OATP1B1 inhibitior | + | 0.8880 | 88.80% |
| OATP1B3 inhibitior | + | 0.9480 | 94.80% |
| MATE1 inhibitior | + | 0.5400 | 54.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.5531 | 55.31% |
| P-glycoprotein inhibitior | + | 0.7204 | 72.04% |
| P-glycoprotein substrate | - | 0.6787 | 67.87% |
| CYP3A4 substrate | + | 0.5426 | 54.26% |
| 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 | + | 0.6799 | 67.99% |
| CYP inhibitory promiscuity | + | 0.7231 | 72.31% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.5851 | 58.51% |
| Eye corrosion | - | 0.9825 | 98.25% |
| Eye irritation | + | 0.7888 | 78.88% |
| Skin irritation | - | 0.7275 | 72.75% |
| Skin corrosion | - | 0.9759 | 97.59% |
| Ames mutagenesis | + | 0.5400 | 54.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5458 | 54.58% |
| Micronuclear | + | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.5125 | 51.25% |
| skin sensitisation | - | 0.9511 | 95.11% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | + | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | + | 0.5163 | 51.63% |
| Acute Oral Toxicity (c) | III | 0.4741 | 47.41% |
| Estrogen receptor binding | + | 0.8779 | 87.79% |
| Androgen receptor binding | + | 0.8027 | 80.27% |
| Thyroid receptor binding | + | 0.6317 | 63.17% |
| Glucocorticoid receptor binding | + | 0.8537 | 85.37% |
| Aromatase binding | + | 0.7383 | 73.83% |
| PPAR gamma | + | 0.8207 | 82.07% |
| Honey bee toxicity | - | 0.8757 | 87.57% |
| Biodegradation | - | 0.7750 | 77.50% |
| 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 | 98.38% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.74% | 95.56% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 93.20% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.16% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.29% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.23% | 89.00% |
| CHEMBL3194 | P02766 | Transthyretin | 90.58% | 90.71% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.61% | 99.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 89.38% | 98.75% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.83% | 90.00% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 84.93% | 98.35% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 84.47% | 91.49% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 83.86% | 99.15% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 81.82% | 94.42% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.90% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.81% | 99.23% |
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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| There are no matching plants. |
| PubChem | 13834110 |
| LOTUS | LTS0055750 |
| wikiData | Q105290650 |