Quercetin 3-(6''-p-hydroxybenzoylgalactoside)
PubChem CID: 91666354
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| Compound Synonyms | 6''-hydroxybenzoylhyperin, CHEBI:85151, Quercetin 3-(6''-p-hydroxybenzoylgalactoside), 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl 6-O-(4-hydroxybenzoyl)-beta-D-galactopyranoside, ((2R,3R,4R,5S,6S)-6-((2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl)oxy)-3,4,5-trihydroxyoxan-2-yl)methyl 4-hydroxybenzoic acid, ((2R,3R,6S)-6-(2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl)oxy-3,4,5-trihydroxyoxan-2-yl)methyl 4-hydroxybenzoate, [(2R,3R,4R,5S,6S)-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoic acid, [(2R,3R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate, CHEMBL4087943, Q27158362, 72672-58-3 |
|---|---|
| Topological Polar Surface Area | 233.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1010.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(2R,3R,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 4-hydroxybenzoate |
| Prediction Hob | 0.0 |
| Xlogp | 1.7 |
| Molecular Formula | C28H24O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ODOAOGXWFNLKLU-LPLXGARPSA-N |
| Fcsp3 | 0.2142857142857142 |
| Logs | -4.786 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.172 |
| Compound Name | Quercetin 3-(6''-p-hydroxybenzoylgalactoside) |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 584.117 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 584.117 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 584.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.088732247619051 |
| Inchi | InChI=1S/C28H24O14/c29-13-4-1-11(2-5-13)27(38)39-10-19-21(34)23(36)24(37)28(41-19)42-26-22(35)20-17(33)8-14(30)9-18(20)40-25(26)12-3-6-15(31)16(32)7-12/h1-9,19,21,23-24,28-34,36-37H,10H2/t19-,21+,23+,24-,28+/m1/s1 |
| Smiles | C1=CC(=CC=C1C(=O)OC[C@@H]2[C@@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Allium Victorialis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Blepharis Sindica (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Centella Asiatica (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Fragaria Indica (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Frullania Brittoniae (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Latua Pubiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Lobelia St (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Phebalium Gracile (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Pinus Densiflora (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Remijia Pedunculata (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Rhododendron Tomentosum (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Rudbeckia Hirta (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Saracha Viscosa (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Sinopodophyllum Emodi (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Solanum Toxicarum (Plant) Rel Props:Source_db:cmaup_ingredients