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2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one

PubChem CID: 11557027

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Compound Synonyms 7-glucosyl-luteolin, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one, SCHEMBL561412, DTXSID3041110, AKOS015965147, 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-chromen-3-yl D-glucopyranoside
Topological Polar Surface Area 207.0
Hydrogen Bond Donor Count 8.0
Heavy Atom Count 33.0
Isotope Atom Count 0.0
Molecular Complexity 758.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 4.0
Iupac Name 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Prediction Hob 0.0
Xlogp 0.4
Molecular Formula C21H20O12
Prediction Swissadme 0.0
Inchi Key OVSQVDMCBVZWGM-CAWYGJOUSA-N
Fcsp3 0.2857142857142857
Logs -3.765
Rotatable Bond Count 4.0
Logd -0.038
Compound Name 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromen-4-one
Prediction Hob Swissadme 0.0
Exact Mass 464.095
Formal Charge 0.0
Monoisotopic Mass 464.095
Hydrogen Bond Acceptor Count 12.0
Molecular Weight 464.4
Covalent Unit Count 1.0
Total Atom Stereocenter Count 5.0
Total Bond Stereocenter Count 0.0
Esol -2.6753376787878795
Inchi InChI=1S/C21H20O12/c22-6-13-15(27)17(29)18(30)21(32-13)33-20-16(28)14-11(26)4-8(23)5-12(14)31-19(20)7-1-2-9(24)10(25)3-7/h1-5,13,15,17-18,21-27,29-30H,6H2/t13-,15-,17+,18-,21?/m1/s1
Smiles C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)OC4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)O
Nring 4.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Abelmoschus Manihot (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Agrimonia Pilosa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Apocynum Venetum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Artemisia Annua (Plant) Rel Props:Source_db:cmaup_ingredients
  • 5. Outgoing r'ship FOUND_IN to/from Artemisia Capillaris (Plant) Rel Props:Source_db:cmaup_ingredients
  • 6. Outgoing r'ship FOUND_IN to/from Astragalus Complanatus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 7. Outgoing r'ship FOUND_IN to/from Bupleurum Chinense (Plant) Rel Props:Source_db:cmaup_ingredients
  • 8. Outgoing r'ship FOUND_IN to/from Cuscuta Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 9. Outgoing r'ship FOUND_IN to/from Descurainia Sophia (Plant) Rel Props:Source_db:cmaup_ingredients
  • 10. Outgoing r'ship FOUND_IN to/from Desmodium Styracifolium (Plant) Rel Props:Source_db:cmaup_ingredients
  • 11. Outgoing r'ship FOUND_IN to/from Diospyros Kaki (Plant) Rel Props:Source_db:cmaup_ingredients
  • 12. Outgoing r'ship FOUND_IN to/from Eleutherococcus Gracilistylus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 13. Outgoing r'ship FOUND_IN to/from Epimedium Brevicornu (Plant) Rel Props:Source_db:cmaup_ingredients
  • 14. Outgoing r'ship FOUND_IN to/from Epimedium Grandiflorum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 15. Outgoing r'ship FOUND_IN to/from Epimedium Koreanum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 16. Outgoing r'ship FOUND_IN to/from Epimedium Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 17. Outgoing r'ship FOUND_IN to/from Epimedium Sagittatum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 18. Outgoing r'ship FOUND_IN to/from Epimedium Sempervirens (Plant) Rel Props:Source_db:cmaup_ingredients
  • 19. Outgoing r'ship FOUND_IN to/from Epimedium Wushanense (Plant) Rel Props:Source_db:cmaup_ingredients
  • 20. Outgoing r'ship FOUND_IN to/from Erodium Stephanianum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 21. Outgoing r'ship FOUND_IN to/from Euphorbia Pekinensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 22. Outgoing r'ship FOUND_IN to/from Fallopia Multiflora (Plant) Rel Props:Source_db:cmaup_ingredients
  • 23. Outgoing r'ship FOUND_IN to/from Forsythia Suspensa (Plant) Rel Props:Source_db:cmaup_ingredients
  • 24. Outgoing r'ship FOUND_IN to/from Forsythia Viridissima (Plant) Rel Props:Source_db:cmaup_ingredients
  • 25. Outgoing r'ship FOUND_IN to/from Geranium Carolinianum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 26. Outgoing r'ship FOUND_IN to/from Geranium Thunbergii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 27. Outgoing r'ship FOUND_IN to/from Geranium Wilfordii (Plant) Rel Props:Source_db:cmaup_ingredients
  • 28. Outgoing r'ship FOUND_IN to/from Glehnia Littoralis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 29. Outgoing r'ship FOUND_IN to/from Hippophae Rhamnoides (Plant) Rel Props:Source_db:cmaup_ingredients
  • 30. Outgoing r'ship FOUND_IN to/from Houttuynia Cordata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 31. Outgoing r'ship FOUND_IN to/from Hypericum Japonicum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 32. Outgoing r'ship FOUND_IN to/from Hypericum Perforatum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 33. Outgoing r'ship FOUND_IN to/from Leonurus Japonicus (Plant) Rel Props:Source_db:cmaup_ingredients
  • 34. Outgoing r'ship FOUND_IN to/from Lonicera Hypoglauca (Plant) Rel Props:Source_db:cmaup_ingredients
  • 35. Outgoing r'ship FOUND_IN to/from Lonicera Japonica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 36. Outgoing r'ship FOUND_IN to/from Lysimachia Christinae (Plant) Rel Props:Source_db:cmaup_ingredients
  • 37. Outgoing r'ship FOUND_IN to/from Morus Alba (Plant) Rel Props:Source_db:cmaup_ingredients
  • 38. Outgoing r'ship FOUND_IN to/from Nelumbo Nucifera (Plant) Rel Props:Source_db:cmaup_ingredients
  • 39. Outgoing r'ship FOUND_IN to/from Prunella Vulgaris (Plant) Rel Props:Source_db:cmaup_ingredients
  • 40. Outgoing r'ship FOUND_IN to/from Pyrola Japonica (Plant) Rel Props:Source_db:cmaup_ingredients
  • 41. Outgoing r'ship FOUND_IN to/from Rosa Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 42. Outgoing r'ship FOUND_IN to/from Sanguisorba Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 43. Outgoing r'ship FOUND_IN to/from Sedum Sarmentosum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 44. Outgoing r'ship FOUND_IN to/from Taraxacum Borealisinense (Plant) Rel Props:Source_db:cmaup_ingredients
  • 45. Outgoing r'ship FOUND_IN to/from Taraxacum Coreanum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 46. Outgoing r'ship FOUND_IN to/from Taraxacum Mongolicum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 47. Outgoing r'ship FOUND_IN to/from Taraxacum Officinale (Plant) Rel Props:Source_db:cmaup_ingredients
  • 48. Outgoing r'ship FOUND_IN to/from Taraxacum Platycarpum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 49. Outgoing r'ship FOUND_IN to/from Uncaria Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients
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