3-[4,5-Dihydroxy-2-(hydroxymethyl)-6-[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
| Internal ID | 1498a6b8-1f29-4030-97b7-77df82a38577 |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavones |
| IUPAC Name | 3-[4,5-dihydroxy-2-(hydroxymethyl)-6-[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one |
| SMILES (Canonical) | C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)O)CO)CO)O)O |
| SMILES (Isomeric) | C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4C(OC(C(C4O)O)OC5C(OC(C(C5O)O)O)CO)CO)O)O |
| InChI | InChI=1S/C27H30O17/c28-6-14-24(18(35)20(37)26(39)41-14)44-27-21(38)19(36)23(15(7-29)42-27)43-25-17(34)16-12(33)4-9(30)5-13(16)40-22(25)8-1-2-10(31)11(32)3-8/h1-5,14-15,18-21,23-24,26-33,35-39H,6-7H2 |
| InChI Key | XQULESVJCDHYBO-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C27H30O17 |
| Molecular Weight | 626.50 g/mol |
| Exact Mass | 626.14829948 g/mol |
| Topological Polar Surface Area (TPSA) | 286.00 Ų |
| XlogP | -2.30 |
| There are no found synonyms. |
![2D Structure of 3-[4,5-Dihydroxy-2-(hydroxymethyl)-6-[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/74e5b8e0-863f-11ee-bd7e-4ddb13b2cd9f.jpg "2D Structure of 3-[4,5-Dihydroxy-2-(hydroxymethyl)-6-[4,5,6-trihydroxy-2-(hydroxymethyl)oxan-3-yl]oxyoxan-3-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
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 | 99.56% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 97.25% | 89.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.19% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 91.58% | 94.00% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 91.20% | 99.15% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.39% | 94.73% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 90.21% | 86.92% |
| CHEMBL3194 | P02766 | Transthyretin | 89.05% | 90.71% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.66% | 86.33% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 88.65% | 91.49% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.62% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.51% | 99.17% |
| CHEMBL5339 | Q5NUL3 | G-protein coupled receptor 120 | 84.97% | 95.78% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.40% | 95.56% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 83.66% | 95.64% |
| CHEMBL3476 | O15111 | Inhibitor of nuclear factor kappa B kinase alpha subunit | 80.48% | 95.83% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.15% | 96.09% |
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.
To see more specific details click the taxa you are interested in.
| Parthenocissus tricuspidata |
| PubChem | 163029235 |
| LOTUS | LTS0079168 |
| wikiData | Q105340060 |