2-[3-[2-(3,4-Dimethoxyphenyl)-5-methoxy-4-oxo-2,3-dihydrochromen-8-yl]-4-methoxyphenyl]-5,7-dimethoxy-2,3-dihydrochromen-4-one
| Internal ID | 3d1e7cba-1b64-403d-8cae-20663796b018 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Biflavonoids and polyflavonoids |
| IUPAC Name | 2-[3-[2-(3,4-dimethoxyphenyl)-5-methoxy-4-oxo-2,3-dihydrochromen-8-yl]-4-methoxyphenyl]-5,7-dimethoxy-2,3-dihydrochromen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C36H34O10/c1-39-21-15-32(44-6)34-24(37)17-29(45-33(34)16-21)19-7-10-26(40-2)23(13-19)22-9-12-28(42-4)35-25(38)18-30(46-36(22)35)20-8-11-27(41-3)31(14-20)43-5/h7-16,29-30H,17-18H2,1-6H3 |
| InChI Key | CFPUAKSZTZHVNN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C36H34O10 |
| Molecular Weight | 626.60 g/mol |
| Exact Mass | 626.21519728 g/mol |
| Topological Polar Surface Area (TPSA) | 108.00 Ų |
| XlogP | 5.30 |
| Atomic LogP (AlogP) | 6.82 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
![2D Structure of 2-[3-[2-(3,4-Dimethoxyphenyl)-5-methoxy-4-oxo-2,3-dihydrochromen-8-yl]-4-methoxyphenyl]-5,7-dimethoxy-2,3-dihydrochromen-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/cd411920-83e0-11ee-9ca2-e72900ac4494.jpg "2D Structure of 2-[3-[2-(3,4-Dimethoxyphenyl)-5-methoxy-4-oxo-2,3-dihydrochromen-8-yl]-4-methoxyphenyl]-5,7-dimethoxy-2,3-dihydrochromen-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9834 | 98.34% |
| Caco-2 | - | 0.6966 | 69.66% |
| Blood Brain Barrier | - | 0.6000 | 60.00% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7499 | 74.99% |
| OATP2B1 inhibitior | - | 0.8484 | 84.84% |
| OATP1B1 inhibitior | + | 0.9235 | 92.35% |
| OATP1B3 inhibitior | + | 0.9848 | 98.48% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.9947 | 99.47% |
| P-glycoprotein inhibitior | + | 0.9533 | 95.33% |
| P-glycoprotein substrate | - | 0.6529 | 65.29% |
| CYP3A4 substrate | + | 0.6291 | 62.91% |
| CYP2C9 substrate | - | 0.8256 | 82.56% |
| CYP2D6 substrate | + | 0.3744 | 37.44% |
| CYP3A4 inhibition | + | 0.5251 | 52.51% |
| CYP2C9 inhibition | - | 0.9318 | 93.18% |
| CYP2C19 inhibition | - | 0.7463 | 74.63% |
| CYP2D6 inhibition | - | 0.9324 | 93.24% |
| CYP1A2 inhibition | + | 0.6928 | 69.28% |
| CYP2C8 inhibition | - | 0.5699 | 56.99% |
| CYP inhibitory promiscuity | + | 0.5060 | 50.60% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5516 | 55.16% |
| Eye corrosion | - | 0.9825 | 98.25% |
| Eye irritation | - | 0.9097 | 90.97% |
| Skin irritation | - | 0.8114 | 81.14% |
| Skin corrosion | - | 0.9702 | 97.02% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.9002 | 90.02% |
| Micronuclear | + | 0.7259 | 72.59% |
| Hepatotoxicity | - | 0.6375 | 63.75% |
| skin sensitisation | - | 0.9136 | 91.36% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | + | 0.5494 | 54.94% |
| Acute Oral Toxicity (c) | III | 0.5220 | 52.20% |
| Estrogen receptor binding | + | 0.8679 | 86.79% |
| Androgen receptor binding | + | 0.6928 | 69.28% |
| Thyroid receptor binding | + | 0.6561 | 65.61% |
| Glucocorticoid receptor binding | + | 0.8951 | 89.51% |
| Aromatase binding | - | 0.5233 | 52.33% |
| PPAR gamma | + | 0.6757 | 67.57% |
| Honey bee toxicity | - | 0.7390 | 73.90% |
| Biodegradation | - | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.8629 | 86.29% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.36% | 96.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 95.27% | 85.14% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.66% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.91% | 95.56% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 93.65% | 83.82% |
| CHEMBL240 | Q12809 | HERG | 93.36% | 89.76% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 92.41% | 90.00% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.06% | 97.09% |
| CHEMBL4247 | Q9UM73 | ALK tyrosine kinase receptor | 91.18% | 96.86% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 91.05% | 96.21% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.57% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.91% | 86.33% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 89.71% | 95.89% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.05% | 98.75% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.43% | 94.00% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 85.95% | 89.00% |
| CHEMBL5311 | P37023 | Serine/threonine-protein kinase receptor R3 | 85.94% | 82.67% |
| CHEMBL5925 | P22413 | Ectonucleotide pyrophosphatase/phosphodiesterase family member 1 | 85.59% | 92.38% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.43% | 97.14% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 85.16% | 92.94% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 80.35% | 93.31% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.35% | 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 | 162861038 |
| LOTUS | LTS0223007 |
| wikiData | Q104956863 |