2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxychromen-4-one
| Internal ID | faf142b8-64a7-49f3-b854-009fd808d3bf |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavones |
| IUPAC Name | 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxychromen-4-one |
| SMILES (Canonical) | C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(OC4O)CO)O)O)O)O |
| SMILES (Isomeric) | C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(C(C(OC4O)CO)O)O)O)O |
| InChI | InChI=1S/C21H20O12/c22-6-13-15(27)17(29)20(21(30)32-13)33-19-16(28)14-11(26)4-8(23)5-12(14)31-18(19)7-1-2-9(24)10(25)3-7/h1-5,13,15,17,20-27,29-30H,6H2 |
| InChI Key | OFVMWMCWOZJOOS-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C21H20O12 |
| Molecular Weight | 464.40 g/mol |
| Exact Mass | 464.09547607 g/mol |
| Topological Polar Surface Area (TPSA) | 207.00 Ų |
| XlogP | 0.40 |
| Atomic LogP (AlogP) | -0.54 |
| H-Bond Acceptor | 12 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 4 |
| FT-0627504 |
![2D Structure of 2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxychromen-4-one](https://plantaedb.com/storage/docs/compounds/2023/07/e3ed88e0-24f9-11ee-af90-35643d2bda45.jpg "2D Structure of 2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-3-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]oxychromen-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.5116 | 51.16% |
| Caco-2 | - | 0.9181 | 91.81% |
| Blood Brain Barrier | - | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.6068 | 60.68% |
| OATP2B1 inhibitior | + | 0.5913 | 59.13% |
| OATP1B1 inhibitior | + | 0.8778 | 87.78% |
| OATP1B3 inhibitior | + | 0.9265 | 92.65% |
| MATE1 inhibitior | - | 0.7800 | 78.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.6606 | 66.06% |
| P-glycoprotein inhibitior | - | 0.5940 | 59.40% |
| P-glycoprotein substrate | - | 0.7744 | 77.44% |
| CYP3A4 substrate | + | 0.6231 | 62.31% |
| CYP2C9 substrate | - | 0.6591 | 65.91% |
| CYP2D6 substrate | - | 0.8478 | 84.78% |
| CYP3A4 inhibition | - | 0.9193 | 91.93% |
| CYP2C9 inhibition | - | 0.9296 | 92.96% |
| CYP2C19 inhibition | - | 0.9289 | 92.89% |
| CYP2D6 inhibition | - | 0.9513 | 95.13% |
| CYP1A2 inhibition | - | 0.9084 | 90.84% |
| CYP2C8 inhibition | + | 0.8711 | 87.11% |
| CYP inhibitory promiscuity | - | 0.7728 | 77.28% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.7144 | 71.44% |
| Eye corrosion | - | 0.9930 | 99.30% |
| Eye irritation | - | 0.7826 | 78.26% |
| Skin irritation | - | 0.8036 | 80.36% |
| Skin corrosion | - | 0.9691 | 96.91% |
| Ames mutagenesis | + | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5644 | 56.44% |
| Micronuclear | + | 0.6533 | 65.33% |
| Hepatotoxicity | + | 0.5804 | 58.04% |
| skin sensitisation | - | 0.9122 | 91.22% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | + | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.8260 | 82.60% |
| Acute Oral Toxicity (c) | III | 0.4045 | 40.45% |
| Estrogen receptor binding | + | 0.6837 | 68.37% |
| Androgen receptor binding | + | 0.7634 | 76.34% |
| Thyroid receptor binding | + | 0.5208 | 52.08% |
| Glucocorticoid receptor binding | + | 0.6396 | 63.96% |
| Aromatase binding | + | 0.5467 | 54.67% |
| PPAR gamma | + | 0.5949 | 59.49% |
| Honey bee toxicity | - | 0.7564 | 75.64% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.8218 | 82.18% |
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 | 99.59% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 96.58% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.10% | 98.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 92.93% | 99.15% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 91.56% | 91.49% |
| CHEMBL3194 | P02766 | Transthyretin | 90.89% | 90.71% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 90.00% | 94.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.44% | 99.17% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 89.31% | 95.64% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.18% | 94.45% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.75% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.53% | 94.73% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 87.38% | 86.92% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.13% | 96.09% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 84.60% | 95.78% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 84.50% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.40% | 95.56% |
| CHEMBL1929 | P47989 | Xanthine dehydrogenase | 81.13% | 96.12% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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