quercetin 3-O-(2'',3''-digalloyl)-beta-D-galactopyranoside
PubChem CID: 6918832
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| Compound Synonyms | Quercetin 3-O-(2'',3''-digalloyl)-beta-D-galactopyranoside, CHEBI:66287, [(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxybenzoyl)oxyoxan-4-yl] 3,4,5-trihydroxybenzoate, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl 2,3-bis-O-(3,4,5-trihydroxybenzoyl)-beta-D-galactopyranoside, ((2S,3R,4S,5S,6R)-2-(2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl)oxy-5-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxybenzoyl)oxyoxan-4-yl) 3,4,5-trihydroxybenzoate, Q27134829, Quercetin 3-O-(2'',3''-digalloyl)-b-D-galactopyranoside, Quercetin 3-O-(2'',3''-digalloyl)-I2-D-galactopyranoside |
|---|---|
| Topological Polar Surface Area | 340.0 |
| Hydrogen Bond Donor Count | 12.0 |
| Heavy Atom Count | 55.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1400.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-5-hydroxy-6-(hydroxymethyl)-3-(3,4,5-trihydroxybenzoyl)oxyoxan-4-yl] 3,4,5-trihydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.7 |
| Molecular Formula | C35H28O20 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SDOROZFSWAADKQ-KSDGWNODSA-N |
| Fcsp3 | 0.1714285714285714 |
| Logs | -4.748 |
| Rotatable Bond Count | 10.0 |
| Logd | 0.758 |
| Compound Name | quercetin 3-O-(2'',3''-digalloyl)-beta-D-galactopyranoside |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 768.117 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 768.117 |
| Hydrogen Bond Acceptor Count | 20.0 |
| Molecular Weight | 768.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.657579072727277 |
| Inchi | InChI=1S/C35H28O20/c36-10-23-27(47)30(53-33(49)12-4-18(41)25(45)19(42)5-12)32(54-34(50)13-6-20(43)26(46)21(44)7-13)35(52-23)55-31-28(48)24-17(40)8-14(37)9-22(24)51-29(31)11-1-2-15(38)16(39)3-11/h1-9,23,27,30,32,35-47H,10H2/t23-,27+,30+,32-,35+/m1/s1 |
| Smiles | C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O[C@H]4[C@@H]([C@H]([C@H]([C@H](O4)CO)O)OC(=O)C5=CC(=C(C(=C5)O)O)O)OC(=O)C6=CC(=C(C(=C6)O)O)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Lunulata (Plant) Rel Props:Source_db:cmaup_ingredients