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Flavonol 3-O-beta-D-glucoside

PubChem CID: 11953828

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Compound Synonyms Flavonol 3-O-D-glucoside, Flavonol 3-O-beta-D-glucoside, C03946, 3-hydroxyflavone glucoside, SureCN285153, SCHEMBL285153, flavonol 3-O-beta-D-glucosides, CHEBI:16816, 3-O-beta-D-glucosyl-3-hydroxyflavone, 2-phenyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-chromen-4-one
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 126.0
Hydrogen Bond Donor Count 4.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC1C2CCCCC2CC(C2CCCCC2)C1CC1CCCCC1
Np Classifier Class Flavonols
Deep Smiles OC[C@H]O[C@@H]Occoccc6=O))cccc6)))))))cccccc6)))))))))[C@@H][C@H][C@@H]6O))O))O
Heavy Atom Count 29.0
Classyfire Class Flavonoids
Scaffold Graph Node Level OC1C2CCCCC2OC(C2CCCCC2)C1OC1CCCCO1
Classyfire Subclass Flavonoid glycosides
Isotope Atom Count 0.0
Molecular Complexity 628.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 5.0
Iupac Name 2-phenyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Phenylpropanoids and polyketides
Xlogp 1.2
Gsk 4 400 Rule False
Molecular Formula C21H20O8
Scaffold Graph Node Bond Level O=c1c(OC2CCCCO2)c(-c2ccccc2)oc2ccccc12
Prediction Swissadme 1.0
Inchi Key XUDNWQSXPROHLK-OACYRQNASA-N
Silicos It Class Soluble
Fcsp3 0.2857142857142857
Logs 0.867
Rotatable Bond Count 4.0
Logd 0.021
Synonyms flavonol 3-o-d-glucoside, flavonol 3-o-glycoside, flavonol glycoside
Esol Class Soluble
Functional Groups CO, c=O, cO[C@@H](C)OC, coc
Compound Name Flavonol 3-O-beta-D-glucoside
Prediction Hob Swissadme 1.0
Exact Mass 400.116
Formal Charge 0.0
Monoisotopic Mass 400.116
Hydrogen Bond Acceptor Count 8.0
Molecular Weight 400.4
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 5.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -2.8761504620689653
Inchi InChI=1S/C21H20O8/c22-10-14-16(24)17(25)18(26)21(28-14)29-20-15(23)12-8-4-5-9-13(12)27-19(20)11-6-2-1-3-7-11/h1-9,14,16-18,21-22,24-26H,10H2/t14-,16-,17+,18-,21+/m1/s1
Smiles C1=CC=C(C=C1)C2=C(C(=O)C3=CC=CC=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O
Nring 0.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Flavonoids

  • 1. Outgoing r'ship FOUND_IN to/from Abelia Chinensis (Plant) Rel Props:Reference:
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  • 8. Outgoing r'ship FOUND_IN to/from Anthocephalus Chinensis (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Aralia Chinensis (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Artemisia Chinensis (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Arundina Chinensis (Plant) Rel Props:Reference:
  • 12. Outgoing r'ship FOUND_IN to/from Astilbe Chinensis (Plant) Rel Props:Reference:
  • 13. Outgoing r'ship FOUND_IN to/from Atractylodes Chinensis (Plant) Rel Props:Reference:
  • 14. Outgoing r'ship FOUND_IN to/from Aucuba Chinensis (Plant) Rel Props:Reference:
  • 15. Outgoing r'ship FOUND_IN to/from Belamcanda Chinensis (Plant) Rel Props:Reference:
  • 16. Outgoing r'ship FOUND_IN to/from Blumea Chinensis (Plant) Rel Props:Reference:
  • 17. Outgoing r'ship FOUND_IN to/from Boerhavia Chinensis (Plant) Rel Props:Reference:
  • 18. Outgoing r'ship FOUND_IN to/from Breonia Chinensis (Plant) Rel Props:Reference:
  • 19. Outgoing r'ship FOUND_IN to/from Clematis Chinensis (Plant) Rel Props:Reference:
  • 20. Outgoing r'ship FOUND_IN to/from Clitoria Ternatea (Plant) Rel Props:Reference:ISBN:9780387706375
  • 21. Outgoing r'ship FOUND_IN to/from Coptis Chinensis (Plant) Rel Props:Reference:
  • 22. Outgoing r'ship FOUND_IN to/from Crocus Sativus (Plant) Rel Props:Reference:ISBN:9788172362140
  • 23. Outgoing r'ship FOUND_IN to/from Cryptocarya Chinensis (Plant) Rel Props:Reference:
  • 24. Outgoing r'ship FOUND_IN to/from Cuscuta Chinensis (Plant) Rel Props:Reference:
  • 25. Outgoing r'ship FOUND_IN to/from Desmos Chinensis (Plant) Rel Props:Reference:
  • 26. Outgoing r'ship FOUND_IN to/from Dianthus Chinensis (Plant) Rel Props:Reference:
  • 27. Outgoing r'ship FOUND_IN to/from Dicliptera Chinensis (Plant) Rel Props:Reference:
  • 28. Outgoing r'ship FOUND_IN to/from Diospyros Kaki (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/21413094
  • 29. Outgoing r'ship FOUND_IN to/from Eremurus Chinensis (Plant) Rel Props:Reference:
  • 30. Outgoing r'ship FOUND_IN to/from Fagopyrum Esculentum (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/12943757
  • 31. Outgoing r'ship FOUND_IN to/from Fraxinus Chinensis (Plant) Rel Props:Reference:
  • 32. Outgoing r'ship FOUND_IN to/from Ginkgo Biloba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 33. Outgoing r'ship FOUND_IN to/from Ginkgo Semen (Plant) Rel Props:Reference:
  • 34. Outgoing r'ship FOUND_IN to/from Hydrangea Chinensis (Plant) Rel Props:Reference:
  • 35. Outgoing r'ship FOUND_IN to/from Impatiens Chinensis (Plant) Rel Props:Reference:
  • 36. Outgoing r'ship FOUND_IN to/from Indigofera Arrecta (Plant) Rel Props:Reference:ISBN:9780387706375
  • 37. Outgoing r'ship FOUND_IN to/from Inula Britannica (Plant) Rel Props:Reference:
  • 38. Outgoing r'ship FOUND_IN to/from Ipomoea Biloba (Plant) Rel Props:Reference:
  • 39. Outgoing r'ship FOUND_IN to/from Iris Lactea (Plant) Rel Props:Reference:
  • 40. Outgoing r'ship FOUND_IN to/from Ixeris Chinensis (Plant) Rel Props:Reference:
  • 41. Outgoing r'ship FOUND_IN to/from Ixora Chinensis (Plant) Rel Props:Reference:
  • 42. Outgoing r'ship FOUND_IN to/from Juniperus Chinensis (Plant) Rel Props:Reference:
  • 43. Outgoing r'ship FOUND_IN to/from Klaseopsis Chinensis (Plant) Rel Props:Reference:
  • 44. Outgoing r'ship FOUND_IN to/from Listea Chinensis (Plant) Rel Props:Reference:
  • 45. Outgoing r'ship FOUND_IN to/from Litchi Chinensis (Plant) Rel Props:Reference:
  • 46. Outgoing r'ship FOUND_IN to/from Lobelia Chinensis (Plant) Rel Props:Reference:
  • 47. Outgoing r'ship FOUND_IN to/from Magnolia Biloba (Plant) Rel Props:Reference:
  • 48. Outgoing r'ship FOUND_IN to/from Matsumurella Chinensis (Plant) Rel Props:Reference:
  • 49. Outgoing r'ship FOUND_IN to/from Mosla Chinensis (Plant) Rel Props:Reference:
  • 50. Outgoing r'ship FOUND_IN to/from Odontosoria Chinensis (Plant) Rel Props:Reference:
  • 51. Outgoing r'ship FOUND_IN to/from Oenothera Rosa (Plant) Rel Props:Reference:
  • 52. Outgoing r'ship FOUND_IN to/from Osbeckia Chinensis (Plant) Rel Props:Reference:
  • 53. Outgoing r'ship FOUND_IN to/from Paederia Chinensis (Plant) Rel Props:Reference:
  • 54. Outgoing r'ship FOUND_IN to/from Persicaria Chinensis (Plant) Rel Props:Reference:
  • 55. Outgoing r'ship FOUND_IN to/from Pistacia Chinensis (Plant) Rel Props:Reference:
  • 56. Outgoing r'ship FOUND_IN to/from Polygala Chinensis (Plant) Rel Props:Reference:
  • 57. Outgoing r'ship FOUND_IN to/from Potentilla Chinensis (Plant) Rel Props:Reference:
  • 58. Outgoing r'ship FOUND_IN to/from Pothos Chinensis (Plant) Rel Props:Reference:
  • 59. Outgoing r'ship FOUND_IN to/from Pulsatilla Chinensis (Plant) Rel Props:Reference:
  • 60. Outgoing r'ship FOUND_IN to/from Rhus Chinensis (Plant) Rel Props:Reference:
  • 61. Outgoing r'ship FOUND_IN to/from Rosa Agrestis (Plant) Rel Props:Reference:
  • 62. Outgoing r'ship FOUND_IN to/from Rosa Alba (Plant) Rel Props:Reference:
  • 63. Outgoing r'ship FOUND_IN to/from Rosa Banksiae (Plant) Rel Props:Reference:
  • 64. Outgoing r'ship FOUND_IN to/from Rosa Brunonii (Plant) Rel Props:Reference:
  • 65. Outgoing r'ship FOUND_IN to/from Rosa Canina (Plant) Rel Props:Reference:
  • 66. Outgoing r'ship FOUND_IN to/from Rosa Centifolia (Plant) Rel Props:Reference:
  • 67. Outgoing r'ship FOUND_IN to/from Rosa Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 68. Outgoing r'ship FOUND_IN to/from Rosa Cymosa (Plant) Rel Props:Reference:
  • 69. Outgoing r'ship FOUND_IN to/from Rosa Damascena (Plant) Rel Props:Reference:
  • 70. Outgoing r'ship FOUND_IN to/from Rosa Davidii (Plant) Rel Props:Reference:
  • 71. Outgoing r'ship FOUND_IN to/from Rosa Davurica (Plant) Rel Props:Reference:
  • 72. Outgoing r'ship FOUND_IN to/from Rosa Eglanteria (Plant) Rel Props:Reference:
  • 73. Outgoing r'ship FOUND_IN to/from Rosa Foetida (Plant) Rel Props:Reference:
  • 74. Outgoing r'ship FOUND_IN to/from Rosa Gallica (Plant) Rel Props:Reference:
  • 75. Outgoing r'ship FOUND_IN to/from Rosa Henryi (Plant) Rel Props:Reference:
  • 76. Outgoing r'ship FOUND_IN to/from Rosa Hybrid (Plant) Rel Props:Reference:
  • 77. Outgoing r'ship FOUND_IN to/from Rosa Indica (Plant) Rel Props:Reference:
  • 78. Outgoing r'ship FOUND_IN to/from Rosa Laevigata (Plant) Rel Props:Reference:
  • 79. Outgoing r'ship FOUND_IN to/from Rosa Macrophylla (Plant) Rel Props:Reference:
  • 80. Outgoing r'ship FOUND_IN to/from Rosa Moschata (Plant) Rel Props:Reference:
  • 81. Outgoing r'ship FOUND_IN to/from Rosa Multiflora (Plant) Rel Props:Reference:
  • 82. Outgoing r'ship FOUND_IN to/from Rosa Pomifera (Plant) Rel Props:Reference:
  • 83. Outgoing r'ship FOUND_IN to/from Rosa Roxburghii (Plant) Rel Props:Reference:
  • 84. Outgoing r'ship FOUND_IN to/from Rosa Rubra (Plant) Rel Props:Reference:
  • 85. Outgoing r'ship FOUND_IN to/from Rosa Rugosa (Plant) Rel Props:Reference:
  • 86. Outgoing r'ship FOUND_IN to/from Rosa Sericea (Plant) Rel Props:Reference:
  • 87. Outgoing r'ship FOUND_IN to/from Rosa Sinesis (Plant) Rel Props:Reference:
  • 88. Outgoing r'ship FOUND_IN to/from Rosa Transmorrisonensis (Plant) Rel Props:Reference:
  • 89. Outgoing r'ship FOUND_IN to/from Rosa Webbiana (Plant) Rel Props:Reference:
  • 90. Outgoing r'ship FOUND_IN to/from Rosa Woodsii (Plant) Rel Props:Reference:
  • 91. Outgoing r'ship FOUND_IN to/from Rubus Rosa (Plant) Rel Props:Reference:
  • 92. Outgoing r'ship FOUND_IN to/from Salacia Chinensis (Plant) Rel Props:Reference:
  • 93. Outgoing r'ship FOUND_IN to/from Saururus Chinensis (Plant) Rel Props:Reference:
  • 94. Outgoing r'ship FOUND_IN to/from Schisandra Chinensis (Plant) Rel Props:Reference:
  • 95. Outgoing r'ship FOUND_IN to/from Scolopia Chinensis (Plant) Rel Props:Reference:
  • 96. Outgoing r'ship FOUND_IN to/from Senecio Chinensis (Plant) Rel Props:Reference:
  • 97. Outgoing r'ship FOUND_IN to/from Simmondsia Chinensis (Plant) Rel Props:Reference:
  • 98. Outgoing r'ship FOUND_IN to/from Siphonostegia Chinensis (Plant) Rel Props:Reference:
  • 99. Outgoing r'ship FOUND_IN to/from Solidago Chinensis (Plant) Rel Props:Reference:
  • 100. Outgoing r'ship FOUND_IN to/from Sphenomeris Chinensis (Plant) Rel Props:Reference:
  • 101. Outgoing r'ship FOUND_IN to/from Stachys Chinensis (Plant) Rel Props:Reference:
  • 102. Outgoing r'ship FOUND_IN to/from Stauntonia Chinensis (Plant) Rel Props:Reference:
  • 103. Outgoing r'ship FOUND_IN to/from Swertia Chinensis (Plant) Rel Props:Reference:
  • 104. Outgoing r'ship FOUND_IN to/from Symplocos Chinensis (Plant) Rel Props:Reference:
  • 105. Outgoing r'ship FOUND_IN to/from Tamarix Chinensis (Plant) Rel Props:Reference:
  • 106. Outgoing r'ship FOUND_IN to/from Taxillus Chinensis (Plant) Rel Props:Reference:
  • 107. Outgoing r'ship FOUND_IN to/from Taxus Chinensis (Plant) Rel Props:Reference:
  • 108. Outgoing r'ship FOUND_IN to/from Thermopsis Chinensis (Plant) Rel Props:Reference:
  • 109. Outgoing r'ship FOUND_IN to/from Trollius Chinensis (Plant) Rel Props:Reference:
  • 110. Outgoing r'ship FOUND_IN to/from Tsuga Chinensis (Plant) Rel Props:Reference:
  • 111. Outgoing r'ship FOUND_IN to/from Tupistra Chinensis (Plant) Rel Props:Reference:
  • 112. Outgoing r'ship FOUND_IN to/from Wedelia Chinensis (Plant) Rel Props:Reference:
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