3,5,7-Trihydroxy-2-(4-methoxyphenyl)-8-[[3,5,7-trihydroxy-2-(4-methoxyphenyl)-4-oxochromen-8-yl]methyl]chromen-4-one
| Internal ID | df91f1ed-f4c9-4c7e-8cf1-843bf7589833 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavones > Flavonols |
| IUPAC Name | 3,5,7-trihydroxy-2-(4-methoxyphenyl)-8-[[3,5,7-trihydroxy-2-(4-methoxyphenyl)-4-oxochromen-8-yl]methyl]chromen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C33H24O12/c1-42-16-7-3-14(4-8-16)30-28(40)26(38)24-22(36)12-20(34)18(32(24)44-30)11-19-21(35)13-23(37)25-27(39)29(41)31(45-33(19)25)15-5-9-17(43-2)10-6-15/h3-10,12-13,34-37,40-41H,11H2,1-2H3 |
| InChI Key | UNTGWZYMPURTGA-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C33H24O12 |
| Molecular Weight | 612.50 g/mol |
| Exact Mass | 612.12677620 g/mol |
| Topological Polar Surface Area (TPSA) | 192.00 Ų |
| XlogP | 5.70 |
| Atomic LogP (AlogP) | 5.08 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 6 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 3,5,7-Trihydroxy-2-(4-methoxyphenyl)-8-[[3,5,7-trihydroxy-2-(4-methoxyphenyl)-4-oxochromen-8-yl]methyl]chromen-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/83b178c0-855e-11ee-ab4c-fd2605794ce7.jpg "2D Structure of 3,5,7-Trihydroxy-2-(4-methoxyphenyl)-8-[[3,5,7-trihydroxy-2-(4-methoxyphenyl)-4-oxochromen-8-yl]methyl]chromen-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8692 | 86.92% |
| Caco-2 | - | 0.8343 | 83.43% |
| Blood Brain Barrier | - | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.6558 | 65.58% |
| OATP2B1 inhibitior | - | 0.5584 | 55.84% |
| OATP1B1 inhibitior | + | 0.8321 | 83.21% |
| OATP1B3 inhibitior | + | 0.8800 | 88.00% |
| MATE1 inhibitior | - | 0.6000 | 60.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | + | 0.9430 | 94.30% |
| P-glycoprotein inhibitior | + | 0.7340 | 73.40% |
| P-glycoprotein substrate | - | 0.8030 | 80.30% |
| CYP3A4 substrate | + | 0.5425 | 54.25% |
| CYP2C9 substrate | - | 0.5831 | 58.31% |
| CYP2D6 substrate | - | 0.7906 | 79.06% |
| CYP3A4 inhibition | - | 0.6681 | 66.81% |
| CYP2C9 inhibition | + | 0.5233 | 52.33% |
| CYP2C19 inhibition | + | 0.5157 | 51.57% |
| CYP2D6 inhibition | - | 0.8289 | 82.89% |
| CYP1A2 inhibition | - | 0.6252 | 62.52% |
| CYP2C8 inhibition | + | 0.7096 | 70.96% |
| CYP inhibitory promiscuity | + | 0.5825 | 58.25% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6783 | 67.83% |
| Eye corrosion | - | 0.9836 | 98.36% |
| Eye irritation | - | 0.8311 | 83.11% |
| Skin irritation | - | 0.7549 | 75.49% |
| Skin corrosion | - | 0.9378 | 93.78% |
| Ames mutagenesis | + | 0.6263 | 62.63% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8847 | 88.47% |
| Micronuclear | + | 0.8459 | 84.59% |
| Hepatotoxicity | - | 0.6415 | 64.15% |
| skin sensitisation | - | 0.9190 | 91.90% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.6875 | 68.75% |
| Nephrotoxicity | - | 0.8347 | 83.47% |
| Acute Oral Toxicity (c) | III | 0.5718 | 57.18% |
| Estrogen receptor binding | + | 0.8997 | 89.97% |
| Androgen receptor binding | + | 0.8420 | 84.20% |
| Thyroid receptor binding | + | 0.6164 | 61.64% |
| Glucocorticoid receptor binding | + | 0.7904 | 79.04% |
| Aromatase binding | + | 0.5795 | 57.95% |
| PPAR gamma | + | 0.7806 | 78.06% |
| Honey bee toxicity | - | 0.8699 | 86.99% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.8858 | 88.58% |
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 | 99.43% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 96.86% | 94.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 95.27% | 99.15% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.29% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.78% | 95.56% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 91.58% | 86.92% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.03% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.00% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.16% | 94.73% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 87.37% | 89.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 86.67% | 91.49% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.87% | 99.17% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.76% | 90.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 83.46% | 95.50% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 82.68% | 93.31% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 80.83% | 96.12% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.57% | 95.89% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 102149341 |
| LOTUS | LTS0110777 |
| wikiData | Q105276125 |