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Quercetin 3-O-(6''-galloyl)-beta-D-glucopyranoside

PubChem CID: 9830456

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Compound Synonyms 56316-75-7, Quercetin 3-O-(6''-galloyl)-beta-D-glucopyranoside, Quercetin 3-O-(6''-O-galloyl)-, A-D-glucoside, [(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate, ((2R,3S,4S,5R,6S)-6-((2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl)oxy)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)methyl 3,4,5-trihydroxybenzoate, CHEMBL499432, HY-N7989, AKOS040760658, FS-7225, DA-77284, CS-0138931, Quercetin 3-O-(6''-O-galloyl)-??-D-glucoside, Quercetin 3-O-(6''-O-galloyl)-beta-D-glucoside, [(2R,3S,4S,5R,6S)-6-{[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy}-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 273.0
Hydrogen Bond Donor Count 10.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC(CCC1CCCC(CC2C(C)C3CCCCC3CC2C2CCCCC2)C1)C1CCCCC1
Np Classifier Class Flavonols
Deep Smiles OcccO)ccc6)occc6=O))O[C@@H]O[C@H]COC=O)cccO)ccc6)O))O))))))))[C@H][C@@H][C@H]6O))O))O)))))))cccccc6)O))O
Heavy Atom Count 44.0
Classyfire Class Flavonoids
Scaffold Graph Node Level OC(OCC1CCCC(OC2C(O)C3CCCCC3OC2C2CCCCC2)O1)C1CCCCC1
Classyfire Subclass Flavonoid glycosides
Isotope Atom Count 0.0
Molecular Complexity 1070.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 5.0
Iupac Name [(2R,3S,4S,5R,6S)-6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl 3,4,5-trihydroxybenzoate
Prediction Hob 0.0
Veber Rule False
Classyfire Superclass Phenylpropanoids and polyketides
Xlogp 1.0
Gsk 4 400 Rule False
Molecular Formula C28H24O16
Scaffold Graph Node Bond Level O=C(OCC1CCCC(Oc2c(-c3ccccc3)oc3ccccc3c2=O)O1)c1ccccc1
Prediction Swissadme 0.0
Inchi Key FMQQLXJREAGPHS-OAYLZIFXSA-N
Silicos It Class Soluble
Fcsp3 0.2142857142857142
Logs -4.749
Rotatable Bond Count 7.0
Logd 0.41
Synonyms tellimoside
Esol Class Moderately soluble
Functional Groups CO, c=O, cC(=O)OC, cO, cO[C@@H](C)OC, coc
Compound Name Quercetin 3-O-(6''-galloyl)-beta-D-glucopyranoside
Prediction Hob Swissadme 0.0
Exact Mass 616.106
Formal Charge 0.0
Monoisotopic Mass 616.106
Hydrogen Bond Acceptor Count 16.0
Molecular Weight 616.5
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 5.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 False
Esol -3.8222008000000036
Inchi InChI=1S/C28H24O16/c29-11-6-14(32)19-17(7-11)42-25(9-1-2-12(30)13(31)3-9)26(22(19)37)44-28-24(39)23(38)21(36)18(43-28)8-41-27(40)10-4-15(33)20(35)16(34)5-10/h1-7,18,21,23-24,28-36,38-39H,8H2/t18-,21-,23+,24-,28+/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)COC(=O)C5=CC(=C(C(=C5)O)O)O)O)O)O)O)O
Nring 5.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule False
Np Classifier Superclass Flavonoids

  • 1. Outgoing r'ship FOUND_IN to/from Aglaia Laxiflora (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Artemisia Carvifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Callicarpa Maingayi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Cephalaria Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Chrysothamnus Parryi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Crotalaria Aegyptiaca (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Dicoma Capensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Digitalis Isabelliana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Euphorbia Turczaninowii (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Geranium Sylvaticum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Haplophyllum Ferganicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Pteris Radiata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Quercus Ilex (Plant) Rel Props:Reference:ISBN:9788185042114; ISBN:9788185042145
  • 14. Outgoing r'ship FOUND_IN to/from Scopolia Hladnikiana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Sonchus Ortunoi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Styrax Ferrugineus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Vincetoxicum Hirundinaria (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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