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7-methoxy-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one

PubChem CID: 5318619

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Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 135.0
Hydrogen Bond Donor Count 4.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC1C2CCCCC2CCC1C1CCC(CC2CCCCC2)CC1
Np Classifier Class Isoflavones
Deep Smiles OC[C@H]O[C@@H]Occcccc6))ccoccc6=O))cccc6)OC)))))))))))))))[C@@H][C@H][C@@H]6O))O))O
Heavy Atom Count 31.0
Classyfire Class Isoflavonoids
Scaffold Graph Node Level OC1C(C2CCC(OC3CCCCO3)CC2)COC2CCCCC21
Classyfire Subclass Isoflavonoid o-glycosides
Isotope Atom Count 0.0
Molecular Complexity 659.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 5.0
Iupac Name 7-methoxy-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Phenylpropanoids and polyketides
Xlogp 1.0
Gsk 4 400 Rule False
Molecular Formula C22H22O9
Scaffold Graph Node Bond Level O=c1c(-c2ccc(OC3CCCCO3)cc2)coc2ccccc12
Prediction Swissadme 0.0
Inchi Key YAYJWUXAGVZHGX-MIUGBVLSSA-N
Silicos It Class Soluble
Fcsp3 0.3181818181818182
Logs -3.401
Rotatable Bond Count 5.0
Logd 3.509
Synonyms isoononin
Esol Class Soluble
Functional Groups CO, c=O, cOC, cO[C@@H](C)OC, coc
Compound Name 7-methoxy-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
Prediction Hob Swissadme 0.0
Exact Mass 430.126
Formal Charge 0.0
Monoisotopic Mass 430.126
Hydrogen Bond Acceptor Count 9.0
Molecular Weight 430.4
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 -2.6864712838709686
Inchi InChI=1S/C22H22O9/c1-28-13-6-7-14-16(8-13)29-10-15(18(14)24)11-2-4-12(5-3-11)30-22-21(27)20(26)19(25)17(9-23)31-22/h2-8,10,17,19-23,25-27H,9H2,1H3/t17-,19-,20+,21-,22-/m1/s1
Smiles COC1=CC2=C(C=C1)C(=O)C(=CO2)C3=CC=C(C=C3)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 False
Np Classifier Superclass Isoflavonoids

  • 1. Outgoing r'ship FOUND_IN to/from Aesculus Glabra (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Angelica Glabra (Plant) Rel Props:Reference:
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  • 7. Outgoing r'ship FOUND_IN to/from Berberis Oblonga (Plant) Rel Props:Reference:
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  • 9. Outgoing r'ship FOUND_IN to/from Bougainvillea Glabra (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Bryonia Scaber (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Cephalaria Uralensis (Plant) Rel Props:Reference:
  • 12. Outgoing r'ship FOUND_IN to/from Cydonia Oblonga (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Dioscorea Glabra (Plant) Rel Props:Reference:
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  • 17. Outgoing r'ship FOUND_IN to/from Glycyrrhiza Aspera (Plant) Rel Props:Reference:
  • 18. Outgoing r'ship FOUND_IN to/from Glycyrrhiza Echinata (Plant) Rel Props:Reference:
  • 19. Outgoing r'ship FOUND_IN to/from Glycyrrhiza Glabra (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 20. Outgoing r'ship FOUND_IN to/from Glycyrrhiza Inflata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 21. Outgoing r'ship FOUND_IN to/from Glycyrrhiza Kansuensis (Plant) Rel Props:Reference:
  • 22. Outgoing r'ship FOUND_IN to/from Glycyrrhiza Lepidota (Plant) Rel Props:Reference:
  • 23. Outgoing r'ship FOUND_IN to/from Glycyrrhiza Pallidiflora (Plant) Rel Props:Reference:
  • 24. Outgoing r'ship FOUND_IN to/from Glycyrrhiza Sp (Plant) Rel Props:Reference:
  • 25. Outgoing r'ship FOUND_IN to/from Glycyrrhiza Squamulosa (Plant) Rel Props:Reference:
  • 26. Outgoing r'ship FOUND_IN to/from Glycyrrhiza Triphylla (Plant) Rel Props:Reference:
  • 27. Outgoing r'ship FOUND_IN to/from Glycyrrhiza Uralensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 28. Outgoing r'ship FOUND_IN to/from Glycyrrhiza Yunnanensis (Plant) Rel Props:Reference:
  • 29. Outgoing r'ship FOUND_IN to/from Goupia Glabra (Plant) Rel Props:Reference:
  • 30. Outgoing r'ship FOUND_IN to/from Haemanthus Tigrinus (Plant) Rel Props:Reference:
  • 31. Outgoing r'ship FOUND_IN to/from Herniaria Glabra (Plant) Rel Props:Reference:
  • 32. Outgoing r'ship FOUND_IN to/from Hopea Glabra (Plant) Rel Props:Reference:
  • 33. Outgoing r'ship FOUND_IN to/from Horsfieldia Glabra (Plant) Rel Props:Reference:
  • 34. Outgoing r'ship FOUND_IN to/from Hypochoeris Glabra (Plant) Rel Props:Reference:
  • 35. Outgoing r'ship FOUND_IN to/from Indigofera Glabra (Plant) Rel Props:Reference:
  • 36. Outgoing r'ship FOUND_IN to/from Lobelia Inflata (Plant) Rel Props:Reference:
  • 37. Outgoing r'ship FOUND_IN to/from Malpighia Glabra (Plant) Rel Props:Reference:
  • 38. Outgoing r'ship FOUND_IN to/from Mitracarpus Scaber (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 39. Outgoing r'ship FOUND_IN to/from Mussaenda Glabra (Plant) Rel Props:Reference:
  • 40. Outgoing r'ship FOUND_IN to/from Persicaria Glabra (Plant) Rel Props:Reference:
  • 41. Outgoing r'ship FOUND_IN to/from Petunia Integrifolia (Plant) Rel Props:Reference:
  • 42. Outgoing r'ship FOUND_IN to/from Piptocarpha Oblonga (Plant) Rel Props:Reference:
  • 43. Outgoing r'ship FOUND_IN to/from Polypodium Glycyrrhiza (Plant) Rel Props:Reference:
  • 44. Outgoing r'ship FOUND_IN to/from Pongamia Glabra (Plant) Rel Props:Reference:
  • 45. Outgoing r'ship FOUND_IN to/from Salacia Oblonga (Plant) Rel Props:Reference:
  • 46. Outgoing r'ship FOUND_IN to/from Sarcandra Glabra (Plant) Rel Props:Reference:
  • 47. Outgoing r'ship FOUND_IN to/from Scutellaria Glabra (Plant) Rel Props:Reference:
  • 48. Outgoing r'ship FOUND_IN to/from Silene Inflata (Plant) Rel Props:Reference:
  • 49. Outgoing r'ship FOUND_IN to/from Smilax Glabra (Plant) Rel Props:Reference:
  • 50. Outgoing r'ship FOUND_IN to/from Stephania Glabra (Plant) Rel Props:Reference:
  • 51. Outgoing r'ship FOUND_IN to/from Thermopsis Inflata (Plant) Rel Props:Reference:
  • 52. Outgoing r'ship FOUND_IN to/from Ulmus Glabra (Plant) Rel Props:Reference:
  • 53. Outgoing r'ship FOUND_IN to/from Waldheimia Glabra (Plant) Rel Props:Reference:
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