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Quercetin 3-gentiobioside

PubChem CID: 5320834

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Compound Synonyms Quercetin 3-gentiobioside, 7431-83-6, quercetin-3-gentiobioside, Quercetin 3-O-gentobioside, Quercetin 3-O-gentiobioside, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one, quercetin 3-beta-gentiobioside, Quercetin 3-O-diglucoside, CHEMBL1097317, HY-N4089R, CHEBI:136778, DTXSID701310649, GLXC-14772, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-((((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)methyl)tetrahydro-2H-pyran-2-yl)oxy)-4H-chromen-4-one, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-4H-chromen-4-one, HY-N4089, Quercetin 3-gentiobioside (Standard), AKOS032946005, DA-57300, MS-30825, OQ106506, beta-D-glucosyl-(1->6)-beta-D-glucoside, CS-0032092, quercetin beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranoside, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}chromen-4-one, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-3-yl 6-O-beta-D-glucopyranosyl-beta-D-glucopyranoside, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-3-yl beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranoside, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-3-yl beta-D-glucosyl-(1->6)-beta-D-glucoside, 3,3',4',5,7-Pentahydroxyflavone 3-gentiobioside, Quercetin 3-O-[b-D-glucosyl-(1?6)-b-D-glucoside]
Topological Polar Surface Area 286.0
Hydrogen Bond Donor Count 11.0
Heavy Atom Count 44.0
Description Quercetin 3-gentiobioside is a member of the class of compounds known as flavonoid-3-o-glycosides. Flavonoid-3-o-glycosides are phenolic compounds containing a flavonoid moiety which is O-glycosidically linked to carbohydrate moiety at the C3-position. Quercetin 3-gentiobioside is slightly soluble (in water) and a very weakly acidic compound (based on its pKa). Quercetin 3-gentiobioside can be found in guava, opium poppy, and soy bean, which makes quercetin 3-gentiobioside a potential biomarker for the consumption of these food products.
Isotope Atom Count 0.0
Molecular Complexity 1040.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;npass_chem_all;pubchem
Defined Atom Stereocenter Count 10.0
Iupac Name 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
Prediction Hob 0.0
Class Flavonoids
Xlogp -1.8
Superclass Phenylpropanoids and polyketides
Subclass Flavonoid glycosides
Molecular Formula C27H30O17
Prediction Swissadme 0.0
Inchi Key FDRQPMVGJOQVTL-DEFKTLOSSA-N
Fcsp3 0.4444444444444444
Logs -3.128
Rotatable Bond Count 7.0
Logd -0.492
Synonyms Quercetin 3-O-glucosyl-glucoside, Quercetin 3-gentiobioside, Quercetin 3-O-gentiobioside, 2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-3-yl beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranoside, 2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-3-yl beta-D-glucosyl-(1->6)-beta-D-glucoside, beta-D-Glucosyl-(1->6)-beta-D-glucoside, Quercetin beta-D-glucopyranosyl-(1->6)-beta-D-glucopyranoside, Quercetin-3-gentiobioside, 2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-3-yl b-D-glucopyranosyl-(1->6)-b-D-glucopyranoside, 2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-3-yl β-D-glucopyranosyl-(1->6)-β-D-glucopyranoside, 2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-3-yl b-D-glucosyl-(1->6)-b-D-glucoside, 2-(3,4-Dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-3-yl β-D-glucosyl-(1->6)-β-D-glucoside, b-D-Glucosyl-(1->6)-b-D-glucoside, Β-D-glucosyl-(1->6)-β-D-glucoside, Quercetin b-D-glucopyranosyl-(1->6)-b-D-glucopyranoside, Quercetin β-D-glucopyranosyl-(1->6)-β-D-glucopyranoside, Quercetin 3-b-gentiobioside, Quercetin 3-β-gentiobioside, Quercetin 3-O-gentobioside
Compound Name Quercetin 3-gentiobioside
Kingdom Organic compounds
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
Molecular Framework Aromatic heteropolycyclic compounds
Esol -2.0447149090909122
Inchi InChI=1S/C27H30O17/c28-6-14-17(33)20(36)22(38)26(42-14)40-7-15-18(34)21(37)23(39)27(43-15)44-25-19(35)16-12(32)4-9(29)5-13(16)41-24(25)8-1-2-10(30)11(31)3-8/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)O)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)O)O)O)O)O
Nring 5.0
Defined Bond Stereocenter Count 0.0
Taxonomy Direct Parent Flavonoid-3-O-glycosides

  • 1. Outgoing r'ship FOUND_IN to/from Abelmoschus Esculentus (Plant) Rel Props:Source_db:fooddb_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Acacia Pennata (Plant) Rel Props:Source_db:npass_chem_all
  • 3. Outgoing r'ship FOUND_IN to/from Afrocarpus Gracilior (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Agave Xylonacantha (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Anthemis Cretica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Antiphiona Pinnatisecta (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Calophyllum Inophyllum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Dryopteris Aitoniana (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Enicosanthum Cupulare (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 10. Outgoing r'ship FOUND_IN to/from Glycine Max (Plant) Rel Props:Source_db:fooddb_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Hedyosmum Arborescens (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 12. Outgoing r'ship FOUND_IN to/from Lycopodium Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Maackia Tashiroi (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 14. Outgoing r'ship FOUND_IN to/from Ocimum Basilicum (Plant) Rel Props:Source_db:fooddb_chem_all
  • 15. Outgoing r'ship FOUND_IN to/from Papaver Somniferum (Plant) Rel Props:Source_db:fooddb_chem_all
  • 16. Outgoing r'ship FOUND_IN to/from Prunus Persica (Plant) Rel Props:Source_db:fooddb_chem_all
  • 17. Outgoing r'ship FOUND_IN to/from Pseudocyclosorus Subochthodes (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Psidium Guajava (Plant) Rel Props:Source_db:fooddb_chem_all
  • 19. Outgoing r'ship FOUND_IN to/from Psorospermum Adamauense (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 20. Outgoing r'ship FOUND_IN to/from Turnera Diffusa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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