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quercetin 3-O-beta-D-glucopyranosyl-(1->2)-rhamnopyranoside

PubChem CID: 10167806

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Compound Synonyms 143016-74-4, Quercetin-3-O-D-glucosyl]-(1-2)-L-rhamnoside, quercetin 3-O-beta-D-glucopyranosyl-(1->2)-rhamnopyranoside, 4H-1-Benzopyran-4-one, 3-[(6-deoxy-2-O-beta-D-glucopyranosyl-alpha-L-mannopyranosyl)oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-, 3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one, Quercetin 3-O-beta-D-glucosyl-(1->2)-rhamnoside, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl 6-deoxy-2-O-beta-D-glucopyranosyl-alpha-L-mannopyranoside, SCHEMBL5086742, CHEBI:66288, DTXSID601105661, HY-N7607, MSK178377, AKOS040763663, DA-57294, MS-30697, PD158845, CS-0134761, Q27134830, 3-(2-O-beta-d-glucopyranosyl-alpha-l-rhamnopyranosyloxy)-3',4',5,7-tetrahydroxyflavone, 3-[(6-Deoxy-2-O-I(2)-D-glucopyranosyl-I+/--L-mannopyranosyl)oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4H-1-benzopyran-4-one, 3-{[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one, Quercetin 3-O-beta-D-glucosyl-(1->2)-rhamnoside4H-1-Benzopyran-4-one, 3-[(6-deoxy-2-O-beta-D-glucopyranosyl-alpha-L-mannopyranosyl)oxy]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-, Quercetin 3-O-beta-D-glucosyl-(1->2)-rhamnoside, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl 6-deoxy-2-O-beta-D-glucopyranosyl-alpha-L-mannopyranoside
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 266.0
Hydrogen Bond Donor Count 10.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCCC1CC1CCCCC1
Np Classifier Class Flavonols
Deep Smiles OC[C@H]O[C@@H]O[C@H][C@@H]O[C@H][C@@H][C@H]6O))O))C)))Occoccc6=O))cO)ccc6)O)))))))cccccc6)O))O)))))))))))[C@@H][C@H][C@@H]6O))O))O
Heavy Atom Count 43.0
Classyfire Class Flavonoids
Scaffold Graph Node Level OC1C2CCCCC2OC(C2CCCCC2)C1OC1OCCCC1OC1CCCCO1
Classyfire Subclass Flavonoid glycosides
Isotope Atom Count 0.0
Molecular Complexity 1020.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 10.0
Iupac Name 3-[(2S,3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromen-4-one
Prediction Hob 0.0
Veber Rule False
Classyfire Superclass Phenylpropanoids and polyketides
Xlogp -0.7
Gsk 4 400 Rule False
Molecular Formula C27H30O16
Scaffold Graph Node Bond Level O=c1c(OC2OCCCC2OC2CCCCO2)c(-c2ccccc2)oc2ccccc12
Prediction Swissadme 0.0
Inchi Key DFNXNCCYQRPZMD-ZDOVWLMSSA-N
Silicos It Class Soluble
Fcsp3 0.4444444444444444
Logs -4.048
Rotatable Bond Count 6.0
Logd -0.171
Synonyms 3-o-(beta-d-galactopyranosyl)-quercetin
Esol Class Soluble
Functional Groups CO, CO[C@@H](C)OC, c=O, cO, cO[C@@H](C)OC, coc
Compound Name quercetin 3-O-beta-D-glucopyranosyl-(1->2)-rhamnopyranoside
Prediction Hob Swissadme 0.0
Exact Mass 610.153
Formal Charge 0.0
Monoisotopic Mass 610.153
Hydrogen Bond Acceptor Count 16.0
Molecular Weight 610.5
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 10.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 False
Esol -2.6792790372093047
Inchi InChI=1S/C27H30O16/c1-8-17(33)21(37)25(43-26-22(38)20(36)18(34)15(7-28)41-26)27(39-8)42-24-19(35)16-13(32)5-10(29)6-14(16)40-23(24)9-2-3-11(30)12(31)4-9/h2-6,8,15,17-18,20-22,25-34,36-38H,7H2,1H3/t8-,15+,17-,18+,20-,21+,22+,25+,26-,27-/m0/s1
Smiles C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=CC(=CC(=C3C2=O)O)O)C4=CC(=C(C=C4)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)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 Anemone Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 2. Outgoing r'ship FOUND_IN to/from Armoracia Rusticana (Plant) Rel Props:Reference:https://doi.org/10.15482/usda.adc/1239279
  • 3. Outgoing r'ship FOUND_IN to/from Chrysosplenium Americanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 4. Outgoing r'ship FOUND_IN to/from Eritrichium Sericeum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 5. Outgoing r'ship FOUND_IN to/from Ginkgo Biloba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 6. Outgoing r'ship FOUND_IN to/from Olea Europaea (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 7. Outgoing r'ship FOUND_IN to/from Phlogacanthus Tubiflorus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 8. Outgoing r'ship FOUND_IN to/from Sabia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Woodsia Manchuriensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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