quercetin-3-O-galactoside-7-O-glucoside
PubChem CID: 6453392
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| Compound Synonyms | q-Gal-glu, Quercetin-3-O-galactoside-7-O-glucoside, 56782-99-1, quercetin-3-o-beta-d-galactoside-7-o-beta-d-glucoside, 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one, DTXSID00205336, 2-(3,4-Dihydroxyphenyl)-3-(beta-D-galactopyranosyloxy)-7-(beta-D-glucopyranosyloxy)-5-hydroxy-4H-1-benzopyran-4-one, 4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-3-(beta-D-galactopyranosyloxy)-7-(beta-D-glucopyranosyloxy)-5-hydroxy-, 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-3-((2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxychromen-4-one, DTXCID00127827, 2-(3,4-dihydroxyphenyl)-3-(galactopyranosyloxy)-7-(glucopyranosyloxy)-5-hydroxy-4H-1-benzopyran-4-one |
|---|---|
| Topological Polar Surface Area | 286.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1040.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one |
| Prediction Hob | 0.0 |
| Xlogp | -1.4 |
| Molecular Formula | C27H30O17 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BNSCASRSSGJHQH-JGVBUXILSA-N |
| Fcsp3 | 0.4444444444444444 |
| Logs | -3.282 |
| Rotatable Bond Count | 7.0 |
| Logd | -0.484 |
| Compound Name | quercetin-3-O-galactoside-7-O-glucoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 626.148 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 626.148 |
| Hydrogen Bond Acceptor Count | 17.0 |
| Molecular Weight | 626.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.2589149090909126 |
| Inchi | InChI=1S/C27H30O17/c28-6-14-17(33)20(36)22(38)26(42-14)40-9-4-12(32)16-13(5-9)41-24(8-1-2-10(30)11(31)3-8)25(19(16)35)44-27-23(39)21(37)18(34)15(7-29)43-27/h1-5,14-15,17-18,20-23,26-34,36-39H,6-7H2/t14-,15-,17-,18+,20+,21+,22-,23-,26-,27+/m1/s1 |
| Smiles | C1=CC(=C(C=C1C2=C(C(=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[C@H]5[C@@H]([C@H]([C@H]([C@H](O5)CO)O)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cuscuta Australis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cuscuta Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients