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8aH-Benzo(3,4)(2)benzopyrano(1,8-bc)(1)benzopyran-1,4,11-triol, 8a-(2,4-dihydroxyphenyl)-6-(6-hydroxy-2-benzofuranyl)-2-methyl-, (+)-

PubChem CID: 5319932

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Compound Synonyms 101365-02-0, 8aH-Benzo[3,4][2]benzopyrano[1,8-bc][1]benzopyran-1,4,11-triol, 8a-(2,4-dihydroxyphenyl)-6-(6-hydroxy-2-benzofuranyl)-2-methyl-, (+)-, 8aH-Benzo(3,4)(2)benzopyrano(1,8-bc)(1)benzopyran-1,4,11-triol, 8a-(2,4-dihydroxyphenyl)-6-(6-hydroxy-2-benzofuranyl)-2-methyl-, (+)-, SCHEMBL15400820, DTXSID101102131
Ghose Rule False
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 153.0
Hydrogen Bond Donor Count 6.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCC(C23CC4CCCCC4C4CCCC(C5CCC(C6CC7CCCCC7C6)CC5C2)C43)CC1
Np Classifier Class 2-arylbenzofurans
Deep Smiles Occcccc6)O))COcccccc6-cc%10c-ccO%14)ccO)cc6))))))ccc6)C))O))))))O)))coccc5)cccc6)O
Heavy Atom Count 43.0
Classyfire Class 2-arylbenzofuran flavonoids
Scaffold Graph Node Level C1CCC(C23OC4CCCCC4C4CCCC(C5CCC(C6CC7CCCCC7O6)CC5O2)C43)CC1
Isotope Atom Count 0.0
Molecular Complexity 1030.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 1-(2,4-dihydroxyphenyl)-17-(6-hydroxy-1-benzofuran-2-yl)-11-methyl-2,20-dioxapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3(8),4,6,9,11,13(21),14,16,18-nonaene-5,10,15-triol
Prediction Hob 0.0
Veber Rule False
Classyfire Superclass Phenylpropanoids and polyketides
Xlogp 6.4
Gsk 4 400 Rule False
Molecular Formula C34H22O9
Scaffold Graph Node Bond Level c1ccc(C23Oc4ccccc4-c4cccc(c42)-c2ccc(-c4cc5ccccc5o4)cc2O3)cc1
Prediction Swissadme 0.0
Inchi Key WZXFDNVWWQJWRC-UHFFFAOYSA-N
Silicos It Class Poorly soluble
Fcsp3 0.0588235294117647
Logs -4.769
Rotatable Bond Count 2.0
Logd 2.282
Synonyms mulberrofuran p
Esol Class Poorly soluble
Functional Groups cO, cOC(c)(c)Oc, coc
Compound Name 8aH-Benzo(3,4)(2)benzopyrano(1,8-bc)(1)benzopyran-1,4,11-triol, 8a-(2,4-dihydroxyphenyl)-6-(6-hydroxy-2-benzofuranyl)-2-methyl-, (+)-
Prediction Hob Swissadme 0.0
Exact Mass 574.126
Formal Charge 0.0
Monoisotopic Mass 574.126
Hydrogen Bond Acceptor Count 9.0
Molecular Weight 574.5
Gi Absorption False
Covalent Unit Count 1.0
Total Atom Stereocenter Count 1.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 False
Esol -7.857461176744189
Inchi InChI=1S/C34H22O9/c1-15-8-22-30-25(39)9-17(26-10-16-2-3-19(36)13-27(16)41-26)11-29(30)43-34(23-7-5-18(35)12-24(23)38)32(22)31(33(15)40)21-6-4-20(37)14-28(21)42-34/h2-14,35-40H,1H3
Smiles CC1=CC2=C3C(=C1O)C4=C(C=C(C=C4)O)OC3(OC5=CC(=CC(=C52)O)C6=CC7=C(O6)C=C(C=C7)O)C8=C(C=C(C=C8)O)O
Nring 6.0
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 Abies Alba (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Avicennia Alba (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Basella Alba (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Brassica Alba (Plant) Rel Props:Reference:
  • 5. Outgoing r'ship FOUND_IN to/from Bryonia Alba (Plant) Rel Props:Reference:
  • 6. Outgoing r'ship FOUND_IN to/from Caltha Alba (Plant) Rel Props:Reference:
  • 7. Outgoing r'ship FOUND_IN to/from Canella Alba (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Cepa Alba (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Chiococca Alba (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Cryptocarya Alba (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Datura Alba (Plant) Rel Props:Reference:
  • 12. Outgoing r'ship FOUND_IN to/from Eclipta Alba (Plant) Rel Props:Reference:
  • 13. Outgoing r'ship FOUND_IN to/from Eria Alba (Plant) Rel Props:Reference:
  • 14. Outgoing r'ship FOUND_IN to/from Eucalyptus Alba (Plant) Rel Props:Reference:
  • 15. Outgoing r'ship FOUND_IN to/from Ipomea Alba (Plant) Rel Props:Reference:
  • 16. Outgoing r'ship FOUND_IN to/from Ipomoea Alba (Plant) Rel Props:Reference:
  • 17. Outgoing r'ship FOUND_IN to/from Lawsonia Alba (Plant) Rel Props:Reference:
  • 18. Outgoing r'ship FOUND_IN to/from Lippia Alba (Plant) Rel Props:Reference:
  • 19. Outgoing r'ship FOUND_IN to/from Melilotus Alba (Plant) Rel Props:Reference:
  • 20. Outgoing r'ship FOUND_IN to/from Michelia Alba (Plant) Rel Props:Reference:
  • 21. Outgoing r'ship FOUND_IN to/from Morus Alba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 22. Outgoing r'ship FOUND_IN to/from Morus Australis (Plant) Rel Props:Reference:
  • 23. Outgoing r'ship FOUND_IN to/from Morus Bombycis (Plant) Rel Props:Reference:
  • 24. Outgoing r'ship FOUND_IN to/from Morus Cathayana (Plant) Rel Props:Reference:
  • 25. Outgoing r'ship FOUND_IN to/from Morus Indica (Plant) Rel Props:Reference:
  • 26. Outgoing r'ship FOUND_IN to/from Morus Macroma (Plant) Rel Props:Reference:
  • 27. Outgoing r'ship FOUND_IN to/from Morus Macroura (Plant) Rel Props:Reference:
  • 28. Outgoing r'ship FOUND_IN to/from Morus Mongolica (Plant) Rel Props:Reference:
  • 29. Outgoing r'ship FOUND_IN to/from Morus Nigra (Plant) Rel Props:Reference:
  • 30. Outgoing r'ship FOUND_IN to/from Morus Rubra (Plant) Rel Props:Reference:
  • 31. Outgoing r'ship FOUND_IN to/from Morus Serrata (Plant) Rel Props:Reference:
  • 32. Outgoing r'ship FOUND_IN to/from Morus Yunnanensis (Plant) Rel Props:Reference:
  • 33. Outgoing r'ship FOUND_IN to/from Nymphaea Alba (Plant) Rel Props:Reference:
  • 34. Outgoing r'ship FOUND_IN to/from Plumeria Alba (Plant) Rel Props:Reference:
  • 35. Outgoing r'ship FOUND_IN to/from Populus Alba (Plant) Rel Props:Reference:
  • 36. Outgoing r'ship FOUND_IN to/from Potentilla Alba (Plant) Rel Props:Reference:
  • 37. Outgoing r'ship FOUND_IN to/from Rosa Alba (Plant) Rel Props:Reference:
  • 38. Outgoing r'ship FOUND_IN to/from Salix Alba (Plant) Rel Props:Reference:
  • 39. Outgoing r'ship FOUND_IN to/from Sida Alba (Plant) Rel Props:Reference:
  • 40. Outgoing r'ship FOUND_IN to/from Sinapis Alba (Plant) Rel Props:Reference:
  • 41. Outgoing r'ship FOUND_IN to/from Sonneratia Alba (Plant) Rel Props:Reference:
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