2-[4-[4-(5,6-Dihydroxy-7-methoxy-4-oxochromen-2-yl)-2-methoxyphenoxy]-3-methoxyphenyl]-5,6-dihydroxy-7-methoxychromen-4-one
| Internal ID | b4b027d0-e842-433f-b24e-5f1a4ea9eea2 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > O-methylated flavonoids > 7-O-methylated flavonoids |
| IUPAC Name | 2-[4-[4-(5,6-dihydroxy-7-methoxy-4-oxochromen-2-yl)-2-methoxyphenoxy]-3-methoxyphenyl]-5,6-dihydroxy-7-methoxychromen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C34H26O13/c1-41-23-9-15(21-11-17(35)29-25(46-21)13-27(43-3)31(37)33(29)39)5-7-19(23)45-20-8-6-16(10-24(20)42-2)22-12-18(36)30-26(47-22)14-28(44-4)32(38)34(30)40/h5-14,37-40H,1-4H3 |
| InChI Key | LLSDPOXYUGFOKC-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C34H26O13 |
| Molecular Weight | 642.60 g/mol |
| Exact Mass | 642.13734088 g/mol |
| Topological Polar Surface Area (TPSA) | 180.00 Ų |
| XlogP | 5.50 |
| Atomic LogP (AlogP) | 5.88 |
| H-Bond Acceptor | 13 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
![2D Structure of 2-[4-[4-(5,6-Dihydroxy-7-methoxy-4-oxochromen-2-yl)-2-methoxyphenoxy]-3-methoxyphenyl]-5,6-dihydroxy-7-methoxychromen-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/559779d0-8584-11ee-bdb8-9f942966c87f.jpg "2D Structure of 2-[4-[4-(5,6-Dihydroxy-7-methoxy-4-oxochromen-2-yl)-2-methoxyphenoxy]-3-methoxyphenyl]-5,6-dihydroxy-7-methoxychromen-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9022 | 90.22% |
| Caco-2 | - | 0.8330 | 83.30% |
| Blood Brain Barrier | - | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7922 | 79.22% |
| OATP2B1 inhibitior | + | 0.5712 | 57.12% |
| OATP1B1 inhibitior | + | 0.8916 | 89.16% |
| OATP1B3 inhibitior | + | 0.9682 | 96.82% |
| MATE1 inhibitior | + | 0.5600 | 56.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.7946 | 79.46% |
| P-glycoprotein inhibitior | + | 0.8357 | 83.57% |
| P-glycoprotein substrate | - | 0.7129 | 71.29% |
| CYP3A4 substrate | + | 0.5485 | 54.85% |
| CYP2C9 substrate | - | 0.6585 | 65.85% |
| CYP2D6 substrate | - | 0.8392 | 83.92% |
| CYP3A4 inhibition | - | 0.8475 | 84.75% |
| CYP2C9 inhibition | - | 0.9055 | 90.55% |
| CYP2C19 inhibition | - | 0.8449 | 84.49% |
| CYP2D6 inhibition | - | 0.9264 | 92.64% |
| CYP1A2 inhibition | + | 0.5102 | 51.02% |
| CYP2C8 inhibition | + | 0.8107 | 81.07% |
| CYP inhibitory promiscuity | - | 0.7306 | 73.06% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9800 | 98.00% |
| Carcinogenicity (trinary) | Non-required | 0.5984 | 59.84% |
| Eye corrosion | - | 0.9871 | 98.71% |
| Eye irritation | - | 0.8683 | 86.83% |
| Skin irritation | - | 0.7588 | 75.88% |
| Skin corrosion | - | 0.9499 | 94.99% |
| Ames mutagenesis | - | 0.6364 | 63.64% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7934 | 79.34% |
| Micronuclear | + | 0.8500 | 85.00% |
| Hepatotoxicity | - | 0.7375 | 73.75% |
| skin sensitisation | - | 0.9358 | 93.58% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.6375 | 63.75% |
| Nephrotoxicity | - | 0.8222 | 82.22% |
| Acute Oral Toxicity (c) | III | 0.5023 | 50.23% |
| Estrogen receptor binding | + | 0.8372 | 83.72% |
| Androgen receptor binding | + | 0.8589 | 85.89% |
| Thyroid receptor binding | + | 0.6373 | 63.73% |
| Glucocorticoid receptor binding | + | 0.8073 | 80.73% |
| Aromatase binding | + | 0.6958 | 69.58% |
| PPAR gamma | + | 0.7181 | 71.81% |
| Honey bee toxicity | - | 0.7695 | 76.95% |
| Biodegradation | - | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | - | 0.5249 | 52.49% |
| Fish aquatic toxicity | + | 0.9211 | 92.11% |
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 |
|---|---|---|---|---|
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 97.61% | 85.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 97.00% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.74% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.26% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.59% | 91.11% |
| CHEMBL3194 | P02766 | Transthyretin | 90.32% | 90.71% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 88.60% | 89.00% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.91% | 95.56% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 85.57% | 95.78% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 85.41% | 90.71% |
| CHEMBL3880 | P07900 | Heat shock protein HSP 90-alpha | 85.37% | 96.21% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 84.28% | 99.15% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 84.26% | 86.92% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.04% | 94.73% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 82.83% | 83.57% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.74% | 99.17% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 81.55% | 98.11% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 80.53% | 90.20% |
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 | 132489963 |
| LOTUS | LTS0154931 |
| wikiData | Q105153700 |