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kaempferol 3-O-beta-D-allopyranoside

PubChem CID: 12358430

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Compound Synonyms asiaticalin, kaempferol 3-O-beta-D-allopyranoside, CHEMBL4099305, CHEBI:75796, DTXSID901318201, 69292-77-9, Q27145547, 5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-4H-chromen-3-yl beta-D-allopyranoside, 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Topological Polar Surface Area 186.0
Hydrogen Bond Donor Count 7.0
Heavy Atom Count 32.0
Isotope Atom Count 0.0
Molecular Complexity 719.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 5.0
Iupac Name 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Prediction Hob 0.0
Xlogp 0.7
Molecular Formula C21H20O11
Prediction Swissadme 0.0
Inchi Key JPUKWEQWGBDDQB-IDRAQACASA-N
Fcsp3 0.2857142857142857
Logs -3.934
Rotatable Bond Count 4.0
Logd 0.308
Compound Name kaempferol 3-O-beta-D-allopyranoside
Prediction Hob Swissadme 0.0
Exact Mass 448.101
Formal Charge 0.0
Monoisotopic Mass 448.101
Hydrogen Bond Acceptor Count 11.0
Molecular Weight 448.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 5.0
Total Bond Stereocenter Count 0.0
Esol -2.8141560000000005
Inchi InChI=1S/C21H20O11/c22-7-13-15(26)17(28)18(29)21(31-13)32-20-16(27)14-11(25)5-10(24)6-12(14)30-19(20)8-1-3-9(23)4-2-8/h1-6,13,15,17-18,21-26,28-29H,7H2/t13-,15-,17-,18-,21+/m1/s1
Smiles C1=CC(=CC=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)O)O)O)O
Nring 4.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Adiantum Capillus-Veneris (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Apocynum Venetum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Artemisia Annua (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Astragalus Sinicus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Camptotheca Acuminata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Diospyros Kaki (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Ginkgo Biloba (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Glycyrrhiza Inflata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Hippophae Rhamnoides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Impatiens Balsamina (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Morus Alba (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Pyrola Decorata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Rhododendron Micranthum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Sophora Japonica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Urtica Dioica (Plant) Rel Props:Source_db:cmaup_ingredients
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