6-(5,8-Dimethoxy-4-oxo-2-phenylchromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
| Internal ID | b6a4778c-3f8b-424d-94c0-ff41c6549adb |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glucuronides > Flavonoid-7-O-glucuronides |
| IUPAC Name | 6-(5,8-dimethoxy-4-oxo-2-phenylchromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C23H22O11/c1-30-13-9-14(33-23-18(27)16(25)17(26)21(34-23)22(28)29)19(31-2)20-15(13)11(24)8-12(32-20)10-6-4-3-5-7-10/h3-9,16-18,21,23,25-27H,1-2H3,(H,28,29) |
| InChI Key | LMTRDSHAEJKTPM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C23H22O11 |
| Molecular Weight | 474.40 g/mol |
| Exact Mass | 474.11621151 g/mol |
| Topological Polar Surface Area (TPSA) | 161.00 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 0.75 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.7123 | 71.23% |
| Caco-2 | - | 0.7938 | 79.38% |
| Blood Brain Barrier | - | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6622 | 66.22% |
| OATP2B1 inhibitior | - | 0.6692 | 66.92% |
| OATP1B1 inhibitior | + | 0.9130 | 91.30% |
| OATP1B3 inhibitior | + | 0.9589 | 95.89% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | + | 0.8530 | 85.30% |
| P-glycoprotein inhibitior | - | 0.4556 | 45.56% |
| P-glycoprotein substrate | - | 0.8628 | 86.28% |
| CYP3A4 substrate | + | 0.5750 | 57.50% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8673 | 86.73% |
| CYP3A4 inhibition | - | 0.7521 | 75.21% |
| CYP2C9 inhibition | - | 0.8958 | 89.58% |
| CYP2C19 inhibition | - | 0.8909 | 89.09% |
| CYP2D6 inhibition | - | 0.9307 | 93.07% |
| CYP1A2 inhibition | - | 0.8108 | 81.08% |
| CYP2C8 inhibition | + | 0.7618 | 76.18% |
| CYP inhibitory promiscuity | - | 0.7569 | 75.69% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.9900 | 99.00% |
| Carcinogenicity (trinary) | Non-required | 0.6217 | 62.17% |
| Eye corrosion | - | 0.9873 | 98.73% |
| Eye irritation | - | 0.9296 | 92.96% |
| Skin irritation | - | 0.7288 | 72.88% |
| Skin corrosion | - | 0.9334 | 93.34% |
| Ames mutagenesis | - | 0.5164 | 51.64% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4343 | 43.43% |
| Micronuclear | + | 0.9100 | 91.00% |
| Hepatotoxicity | - | 0.7375 | 73.75% |
| skin sensitisation | - | 0.9298 | 92.98% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.6750 | 67.50% |
| Nephrotoxicity | - | 0.8331 | 83.31% |
| Acute Oral Toxicity (c) | III | 0.5086 | 50.86% |
| Estrogen receptor binding | + | 0.8190 | 81.90% |
| Androgen receptor binding | + | 0.7558 | 75.58% |
| Thyroid receptor binding | + | 0.5194 | 51.94% |
| Glucocorticoid receptor binding | + | 0.7838 | 78.38% |
| Aromatase binding | + | 0.5263 | 52.63% |
| PPAR gamma | + | 0.6989 | 69.89% |
| Honey bee toxicity | - | 0.7798 | 77.98% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9387 | 93.87% |
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 | 98.02% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 96.29% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.79% | 86.33% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 94.12% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.95% | 98.95% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.11% | 85.14% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.57% | 99.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 88.64% | 95.50% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.99% | 94.00% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 85.05% | 97.14% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.71% | 99.23% |
| CHEMBL5284 | Q96RR4 | CaM-kinase kinase beta | 80.99% | 89.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 14825636 |
| LOTUS | LTS0266904 |
| wikiData | Q105154139 |