6-[2-(3,4-Dimethoxyphenyl)-5-hydroxy-7-methoxy-4-oxochromen-6-yl]-5-hydroxy-7-methoxy-2-(4-methoxyphenyl)chromen-4-one
| Internal ID | 4ef4dabf-cb6f-40ce-a1ce-ec2356149b94 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 7-O-methylated flavonoids |
| IUPAC Name | 6-[2-(3,4-dimethoxyphenyl)-5-hydroxy-7-methoxy-4-oxochromen-6-yl]-5-hydroxy-7-methoxy-2-(4-methoxyphenyl)chromen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C35H28O11/c1-40-19-9-6-17(7-10-19)23-13-20(36)30-28(45-23)15-26(43-4)32(34(30)38)33-27(44-5)16-29-31(35(33)39)21(37)14-24(46-29)18-8-11-22(41-2)25(12-18)42-3/h6-16,38-39H,1-5H3 |
| InChI Key | QGKZPGHRXANIDL-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C35H28O11 |
| Molecular Weight | 624.60 g/mol |
| Exact Mass | 624.16316171 g/mol |
| Topological Polar Surface Area (TPSA) | 139.00 Ų |
| XlogP | 6.30 |
| Atomic LogP (AlogP) | 6.35 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of 6-[2-(3,4-Dimethoxyphenyl)-5-hydroxy-7-methoxy-4-oxochromen-6-yl]-5-hydroxy-7-methoxy-2-(4-methoxyphenyl)chromen-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/a52e26e0-85ee-11ee-a405-4b2580dc9b20.jpg "2D Structure of 6-[2-(3,4-Dimethoxyphenyl)-5-hydroxy-7-methoxy-4-oxochromen-6-yl]-5-hydroxy-7-methoxy-2-(4-methoxyphenyl)chromen-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9468 | 94.68% |
| Caco-2 | - | 0.7849 | 78.49% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.8100 | 81.00% |
| OATP2B1 inhibitior | - | 0.5739 | 57.39% |
| OATP1B1 inhibitior | + | 0.8363 | 83.63% |
| OATP1B3 inhibitior | + | 0.9227 | 92.27% |
| MATE1 inhibitior | + | 0.5400 | 54.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.9357 | 93.57% |
| P-glycoprotein inhibitior | + | 0.8943 | 89.43% |
| P-glycoprotein substrate | - | 0.7670 | 76.70% |
| CYP3A4 substrate | + | 0.5853 | 58.53% |
| CYP2C9 substrate | - | 0.6401 | 64.01% |
| CYP2D6 substrate | - | 0.8296 | 82.96% |
| CYP3A4 inhibition | - | 0.8149 | 81.49% |
| CYP2C9 inhibition | - | 0.7845 | 78.45% |
| CYP2C19 inhibition | - | 0.7197 | 71.97% |
| CYP2D6 inhibition | - | 0.8821 | 88.21% |
| CYP1A2 inhibition | + | 0.5489 | 54.89% |
| CYP2C8 inhibition | + | 0.8148 | 81.48% |
| CYP inhibitory promiscuity | - | 0.5516 | 55.16% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5581 | 55.81% |
| Eye corrosion | - | 0.9869 | 98.69% |
| Eye irritation | - | 0.8821 | 88.21% |
| Skin irritation | - | 0.7601 | 76.01% |
| Skin corrosion | - | 0.9643 | 96.43% |
| Ames mutagenesis | - | 0.5564 | 55.64% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8734 | 87.34% |
| Micronuclear | + | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.7625 | 76.25% |
| skin sensitisation | - | 0.9432 | 94.32% |
| Respiratory toxicity | - | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.7697 | 76.97% |
| Acute Oral Toxicity (c) | III | 0.5079 | 50.79% |
| Estrogen receptor binding | + | 0.8764 | 87.64% |
| Androgen receptor binding | + | 0.9045 | 90.45% |
| Thyroid receptor binding | + | 0.6106 | 61.06% |
| Glucocorticoid receptor binding | + | 0.8586 | 85.86% |
| Aromatase binding | + | 0.6764 | 67.64% |
| PPAR gamma | + | 0.7070 | 70.70% |
| Honey bee toxicity | - | 0.8624 | 86.24% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.6049 | 60.49% |
| Fish aquatic toxicity | + | 0.9077 | 90.77% |
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 | 98.01% | 91.11% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 97.25% | 94.00% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 96.13% | 85.14% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 94.31% | 99.15% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.48% | 86.33% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 93.39% | 96.21% |
| CHEMBL2581 | P07339 | Cathepsin D | 92.05% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.83% | 95.56% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 91.47% | 89.00% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 90.86% | 86.92% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 88.18% | 90.00% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 87.57% | 93.31% |
| CHEMBL5284 | Q96RR4 | CaM-kinase kinase beta | 84.79% | 89.23% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.50% | 99.17% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 83.45% | 83.10% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.26% | 94.45% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.41% | 90.71% |
| CHEMBL3194 | P02766 | Transthyretin | 81.51% | 90.71% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.48% | 95.50% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 80.92% | 95.89% |
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 | 102321525 |
| LOTUS | LTS0056079 |
| wikiData | Q105220402 |