2-(3,4-dihydroxyphenyl)-5,8-dihydroxy-7-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one
| Internal ID | a3a37ea6-ab35-476e-9183-233a0ff7d55c |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid C-glycosides |
| IUPAC Name | 2-(3,4-dihydroxyphenyl)-5,8-dihydroxy-7-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one |
| SMILES (Canonical) | C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C(=C3O2)O)C4C(C(C(C(O4)CO)O)O)O)O)O)O |
| SMILES (Isomeric) | C1=CC(=C(C=C1C2=CC(=O)C3=C(C=C(C(=C3O2)O)[C@@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O)O |
| InChI | InChI=1S/C21H20O11/c22-6-14-17(28)18(29)19(30)20(32-14)8-4-11(25)15-12(26)5-13(31-21(15)16(8)27)7-1-2-9(23)10(24)3-7/h1-5,14,17-20,22-25,27-30H,6H2/t14-,17-,18+,19-,20-/m1/s1 |
| InChI Key | RVVFWDRILVXEQO-LWUBGYQZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H20O11 |
| Molecular Weight | 448.40 g/mol |
| Exact Mass | 448.10056145 g/mol |
| Topological Polar Surface Area (TPSA) | 197.00 Ų |
| XlogP | -0.20 |
| Atomic LogP (AlogP) | -0.20 |
| H-Bond Acceptor | 11 |
| H-Bond Donor | 8 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of 2-(3,4-dihydroxyphenyl)-5,8-dihydroxy-7-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]chromen-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/c58519e0-87fc-11ee-9036-2d7b313298a9.jpg "2D Structure of 2-(3,4-dihydroxyphenyl)-5,8-dihydroxy-7-[(2R,3R,4R,5S,6R)-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 | - | 0.9380 | 93.80% |
| Blood Brain Barrier | - | 0.7000 | 70.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.5728 | 57.28% |
| OATP2B1 inhibitior | + | 0.5971 | 59.71% |
| OATP1B1 inhibitior | + | 0.8506 | 85.06% |
| OATP1B3 inhibitior | + | 0.9709 | 97.09% |
| MATE1 inhibitior | - | 0.7400 | 74.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | + | 0.5711 | 57.11% |
| P-glycoprotein inhibitior | - | 0.6274 | 62.74% |
| P-glycoprotein substrate | - | 0.7756 | 77.56% |
| CYP3A4 substrate | + | 0.5735 | 57.35% |
| CYP2C9 substrate | - | 0.6301 | 63.01% |
| CYP2D6 substrate | - | 0.8452 | 84.52% |
| 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 | + | 0.6699 | 66.99% |
| CYP inhibitory promiscuity | - | 0.7806 | 78.06% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 1.0000 | 100.00% |
| Carcinogenicity (trinary) | Non-required | 0.7252 | 72.52% |
| Eye corrosion | - | 0.9936 | 99.36% |
| Eye irritation | - | 0.8362 | 83.62% |
| Skin irritation | - | 0.7691 | 76.91% |
| Skin corrosion | - | 0.9606 | 96.06% |
| Ames mutagenesis | + | 0.6536 | 65.36% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4298 | 42.98% |
| Micronuclear | + | 0.6559 | 65.59% |
| Hepatotoxicity | - | 0.6696 | 66.96% |
| 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 | - | 0.8661 | 86.61% |
| Acute Oral Toxicity (c) | IV | 0.3746 | 37.46% |
| Estrogen receptor binding | + | 0.6643 | 66.43% |
| Androgen receptor binding | + | 0.7273 | 72.73% |
| Thyroid receptor binding | + | 0.5239 | 52.39% |
| Glucocorticoid receptor binding | + | 0.6625 | 66.25% |
| Aromatase binding | - | 0.5000 | 50.00% |
| PPAR gamma | + | 0.7149 | 71.49% |
| Honey bee toxicity | - | 0.7415 | 74.15% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| 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 | 99.72% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 97.36% | 98.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 93.72% | 99.15% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 93.32% | 89.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.90% | 94.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 87.62% | 94.73% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 84.77% | 86.92% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 83.82% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.95% | 95.56% |
| CHEMBL5284 | Q96RR4 | CaM-kinase kinase beta | 82.94% | 89.23% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 82.26% | 91.71% |
| CHEMBL308 | P06493 | Cyclin-dependent kinase 1 | 81.14% | 91.73% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 80.91% | 97.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.47% | 99.17% |
| CHEMBL3194 | P02766 | Transthyretin | 80.33% | 90.71% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.25% | 94.45% |
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 | 162944329 |
| LOTUS | LTS0247702 |
| wikiData | Q105246335 |