7-Methoxy-8-[2-methoxy-5-(7-methoxy-4-oxo-2,3-dihydrochromen-2-yl)phenyl]-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one
| Internal ID | 78cb95aa-a4e1-4514-b024-851b84a80de4 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Biflavonoids and polyflavonoids |
| IUPAC Name | 7-methoxy-8-[2-methoxy-5-(7-methoxy-4-oxo-2,3-dihydrochromen-2-yl)phenyl]-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H30O8/c1-37-21-8-5-19(6-9-21)30-18-27(36)24-12-14-29(40-4)33(34(24)42-30)25-15-20(7-13-28(25)39-3)31-17-26(35)23-11-10-22(38-2)16-32(23)41-31/h5-16,30-31H,17-18H2,1-4H3 |
| InChI Key | ZDMCADYNFIMOMS-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C34H30O8 |
| Molecular Weight | 566.60 g/mol |
| Exact Mass | 566.19406791 g/mol |
| Topological Polar Surface Area (TPSA) | 89.50 Ų |
| XlogP | 5.40 |
| Atomic LogP (AlogP) | 6.80 |
| H-Bond Acceptor | 8 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 7 |
| There are no found synonyms. |
![2D Structure of 7-Methoxy-8-[2-methoxy-5-(7-methoxy-4-oxo-2,3-dihydrochromen-2-yl)phenyl]-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/16aa6380-861b-11ee-8019-8d47cec80479.jpg "2D Structure of 7-Methoxy-8-[2-methoxy-5-(7-methoxy-4-oxo-2,3-dihydrochromen-2-yl)phenyl]-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9891 | 98.91% |
| Caco-2 | - | 0.6605 | 66.05% |
| Blood Brain Barrier | - | 0.5750 | 57.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7783 | 77.83% |
| OATP2B1 inhibitior | - | 0.8573 | 85.73% |
| OATP1B1 inhibitior | + | 0.9045 | 90.45% |
| OATP1B3 inhibitior | + | 0.9893 | 98.93% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | + | 0.9959 | 99.59% |
| P-glycoprotein inhibitior | + | 0.9752 | 97.52% |
| P-glycoprotein substrate | - | 0.7126 | 71.26% |
| CYP3A4 substrate | + | 0.6234 | 62.34% |
| CYP2C9 substrate | - | 0.8256 | 82.56% |
| CYP2D6 substrate | + | 0.3744 | 37.44% |
| CYP3A4 inhibition | - | 0.5408 | 54.08% |
| CYP2C9 inhibition | - | 0.8283 | 82.83% |
| CYP2C19 inhibition | - | 0.7118 | 71.18% |
| CYP2D6 inhibition | - | 0.9207 | 92.07% |
| CYP1A2 inhibition | + | 0.7594 | 75.94% |
| CYP2C8 inhibition | + | 0.4509 | 45.09% |
| CYP inhibitory promiscuity | + | 0.5557 | 55.57% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9413 | 94.13% |
| Carcinogenicity (trinary) | Non-required | 0.5654 | 56.54% |
| Eye corrosion | - | 0.9834 | 98.34% |
| Eye irritation | - | 0.9072 | 90.72% |
| Skin irritation | - | 0.8282 | 82.82% |
| Skin corrosion | - | 0.9741 | 97.41% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8880 | 88.80% |
| Micronuclear | + | 0.7059 | 70.59% |
| Hepatotoxicity | - | 0.7093 | 70.93% |
| skin sensitisation | - | 0.9400 | 94.00% |
| Respiratory toxicity | - | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | - | 0.5500 | 55.00% |
| Nephrotoxicity | + | 0.5798 | 57.98% |
| Acute Oral Toxicity (c) | III | 0.5764 | 57.64% |
| Estrogen receptor binding | + | 0.8876 | 88.76% |
| Androgen receptor binding | + | 0.7745 | 77.45% |
| Thyroid receptor binding | + | 0.6283 | 62.83% |
| Glucocorticoid receptor binding | + | 0.9086 | 90.86% |
| Aromatase binding | - | 0.6173 | 61.73% |
| PPAR gamma | + | 0.7462 | 74.62% |
| Honey bee toxicity | - | 0.7794 | 77.94% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.8957 | 89.57% |
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 | 95.87% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 94.67% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 93.78% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.32% | 97.09% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 92.73% | 90.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.98% | 98.95% |
| CHEMBL4247 | Q9UM73 | ALK tyrosine kinase receptor | 90.68% | 96.86% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.35% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.50% | 86.33% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 88.34% | 96.21% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 88.26% | 95.89% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 85.31% | 93.31% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 84.81% | 97.14% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 82.39% | 89.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.17% | 98.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.20% | 99.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 163045102 |
| LOTUS | LTS0196606 |
| wikiData | Q105372396 |