3-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one
| Internal ID | 359001b8-8ee7-478c-89b7-8821d6a0d3fd |
| Taxonomy | Phenylpropanoids and polyketides > Flavonoids > Flavonoid glycosides > Flavonoid O-glycosides > Flavonoid-3-O-glycosides |
| IUPAC Name | 3-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one |
| SMILES (Canonical) | CC1C(C(C(C(O1)OC2C(C(OC(C2O)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C(=C5)O)O)O)CO)O)O)O)O |
| SMILES (Isomeric) | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2[C@H]([C@H](O[C@H]([C@@H]2O)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C(=C5)O)O)O)CO)O)O)O)O |
| InChI | InChI=1S/C27H30O17/c1-7-16(33)20(37)21(38)26(40-7)43-24-18(35)14(6-28)42-27(22(24)39)44-25-19(36)15-10(30)4-9(29)5-13(15)41-23(25)8-2-11(31)17(34)12(32)3-8/h2-5,7,14,16,18,20-22,24,26-35,37-39H,6H2,1H3/t7-,14+,16-,18-,20+,21+,22+,24-,26-,27-/m0/s1 |
| InChI Key | KHLPDTYRBPBNQT-PWNDEYDOSA-N |
| Popularity | 1 reference 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 | -1.10 |
| There are no found synonyms. |
![2D Structure of 3-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-4-one](https://plantaedb.com/storage/docs/compounds/2023/11/7c4a57d0-8713-11ee-9621-e75673472891.jpg "2D Structure of 3-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromen-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 | 99.79% | 91.11% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 98.08% | 89.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 96.29% | 91.49% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.85% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 95.58% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 95.05% | 86.33% |
| CHEMBL2345 | P51812 | Ribosomal protein S6 kinase alpha 3 | 94.56% | 95.64% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 93.59% | 94.73% |
| CHEMBL3714130 | P46095 | G-protein coupled receptor 6 | 91.28% | 97.36% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.31% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.62% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.99% | 95.56% |
| CHEMBL3194 | P02766 | Transthyretin | 85.91% | 90.71% |
| CHEMBL2424 | Q04760 | Glyoxalase I | 84.05% | 91.67% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 83.76% | 94.42% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.60% | 99.15% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 81.37% | 91.38% |
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.
| Embelia keniensis |
| PubChem | 162929714 |
| LOTUS | LTS0212907 |
| wikiData | Q105141212 |