2-(3,4-Dihydroxyphenyl)-7-hydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
| Internal ID | 8ab5bad7-9509-4296-aec6-909c10d8b4b7 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid C-glycosides |
| IUPAC Name | 2-(3,4-dihydroxyphenyl)-7-hydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C21H20O10/c22-7-17-18(27)19(28)20(29)21(31-17)10-4-9-12(24)5-15(30-16(9)6-13(10)25)8-1-2-11(23)14(26)3-8/h1-6,17-23,25-29H,7H2 |
| InChI Key | WKTUDZDJLYGSDG-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H20O10 |
| Molecular Weight | 432.40 g/mol |
| Exact Mass | 432.10564683 g/mol |
| Topological Polar Surface Area (TPSA) | 177.00 Ų |
| XlogP | -0.30 |
| Atomic LogP (AlogP) | 0.09 |
| H-Bond Acceptor | 10 |
| H-Bond Donor | 7 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 2-(3,4-Dihydroxyphenyl)-7-hydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/2-34-dihydroxyphenyl-7-hydroxy-6-345-trihydroxy-6-hydroxymethyloxan-2-ylchromen-4-one.jpg "2D Structure of 2-(3,4-Dihydroxyphenyl)-7-hydroxy-6-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.6665 | 66.65% |
| Caco-2 | - | 0.9477 | 94.77% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.5728 | 57.28% |
| OATP2B1 inhibitior | + | 0.5890 | 58.90% |
| OATP1B1 inhibitior | + | 0.9004 | 90.04% |
| OATP1B3 inhibitior | + | 0.9709 | 97.09% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.5827 | 58.27% |
| P-glycoprotein inhibitior | - | 0.7014 | 70.14% |
| P-glycoprotein substrate | - | 0.8282 | 82.82% |
| CYP3A4 substrate | + | 0.5783 | 57.83% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8193 | 81.93% |
| CYP3A4 inhibition | - | 0.8310 | 83.10% |
| CYP2C9 inhibition | - | 0.9071 | 90.71% |
| CYP2C19 inhibition | - | 0.9240 | 92.40% |
| CYP2D6 inhibition | - | 0.9476 | 94.76% |
| CYP1A2 inhibition | - | 0.8355 | 83.55% |
| CYP2C8 inhibition | + | 0.5980 | 59.80% |
| CYP inhibitory promiscuity | - | 0.7806 | 78.06% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.7252 | 72.52% |
| Eye corrosion | - | 0.9936 | 99.36% |
| Eye irritation | - | 0.8456 | 84.56% |
| Skin irritation | - | 0.7691 | 76.91% |
| Skin corrosion | - | 0.9606 | 96.06% |
| Ames mutagenesis | + | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5545 | 55.45% |
| Micronuclear | + | 0.6559 | 65.59% |
| Hepatotoxicity | - | 0.6571 | 65.71% |
| skin sensitisation | - | 0.8683 | 86.83% |
| Respiratory toxicity | + | 0.7111 | 71.11% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.8391 | 83.91% |
| Acute Oral Toxicity (c) | IV | 0.3746 | 37.46% |
| Estrogen receptor binding | + | 0.5697 | 56.97% |
| Androgen receptor binding | + | 0.7336 | 73.36% |
| Thyroid receptor binding | + | 0.6028 | 60.28% |
| Glucocorticoid receptor binding | + | 0.6530 | 65.30% |
| Aromatase binding | - | 0.5357 | 53.57% |
| PPAR gamma | + | 0.7348 | 73.48% |
| Honey bee toxicity | - | 0.7828 | 78.28% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.6921 | 69.21% |
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 | 99.58% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.29% | 98.95% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.13% | 89.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 93.21% | 99.15% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.52% | 95.56% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 91.18% | 85.14% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 89.45% | 86.92% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 89.07% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.64% | 94.73% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.87% | 95.93% |
| CHEMBL3004 | P33527 | Multidrug resistance-associated protein 1 | 82.81% | 96.37% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.91% | 86.33% |
| CHEMBL4530 | P00488 | Coagulation factor XIII | 81.10% | 96.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.29% | 99.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 162846639 |
| LOTUS | LTS0192579 |
| wikiData | Q105307688 |