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moracin I

PubChem CID: 155976

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Compound Synonyms moracin I, 6-Benzofuranol, 2-(5-hydroxy-3-methoxy-2-(3-methyl-2-butenyl)phenyl)-, 73338-88-2, CHEMBL463435, SCHEMBL6823496, DTXSID30223568, 6-Hydroxy-2-(5-hydroxy-3-methoxy-2-prenylphenyl)benzofuran, 2-[5-hydroxy-3-methoxy-2-(3-methylbut-2-en-1-yl)phenyl]-1-benzofuran-6-ol
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 62.8
Hydrogen Bond Donor Count 2.0
Pfizer 3 75 Rule False
Scaffold Graph Level C1CCC(C2CC3CCCCC3C2)CC1
Np Classifier Class 2-arylbenzofurans
Deep Smiles COcccO)ccc6CC=CC)C)))))cccco5)cccc6))O
Heavy Atom Count 24.0
Classyfire Class 2-arylbenzofuran flavonoids
Description Isolated from Morus alba (white mulberry) infected with Fusarium solani. Moracin I is found in mulberry and fruits.
Scaffold Graph Node Level C1CCC(C2CC3CCCCC3O2)CC1
Isotope Atom Count 0.0
Molecular Complexity 445.0
Database Name cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id P22309, P11511
Iupac Name 2-[5-hydroxy-3-methoxy-2-(3-methylbut-2-enyl)phenyl]-1-benzofuran-6-ol
Prediction Hob 1.0
Class 2-arylbenzofuran flavonoids
Veber Rule True
Classyfire Superclass Phenylpropanoids and polyketides
Xlogp 5.2
Superclass Phenylpropanoids and polyketides
Gsk 4 400 Rule False
Molecular Formula C20H20O4
Scaffold Graph Node Bond Level c1ccc(-c2cc3ccccc3o2)cc1
Prediction Swissadme 0.0
Inchi Key MRJQFSZVXAESPR-UHFFFAOYSA-N
Silicos It Class Poorly soluble
Fcsp3 0.2
Logs -3.685
Rotatable Bond Count 4.0
State Solid
Logd 3.802
Synonyms 6-Hydroxy-2-(5-hydroxy-3-methoxy-2-prenylphenyl)benzofuran, moracin i
Substituent Name 2-arylbenzofuran flavonoid, Phenylbenzofuran, 2-phenylbenzofuran, Methoxyphenol, Benzofuran, Methoxybenzene, Phenol ether, Anisole, Phenol, Alkyl aryl ether, Benzenoid, Monocyclic benzene moiety, Heteroaromatic compound, Furan, Oxacycle, Organoheterocyclic compound, Ether, Hydrocarbon derivative, Organooxygen compound, Aromatic heteropolycyclic compound
Esol Class Moderately soluble
Functional Groups CC=C(C)C, cO, cOC, coc
Compound Name moracin I
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 324.136
Formal Charge 0.0
Monoisotopic Mass 324.136
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 324.4
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 0.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aromatic heteropolycyclic compounds
Lipinski Rule Of 5 True
Esol -5.306731200000001
Inchi InChI=1S/C20H20O4/c1-12(2)4-7-16-17(9-15(22)11-19(16)23-3)20-8-13-5-6-14(21)10-18(13)24-20/h4-6,8-11,21-22H,7H2,1-3H3
Smiles CC(=CCC1=C(C=C(C=C1OC)O)C2=CC3=C(O2)C=C(C=C3)O)C
Nring 3.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent 2-arylbenzofuran flavonoids
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 Betula Papyrifera (Plant) Rel Props:Reference:
  • 5. Outgoing r'ship FOUND_IN to/from Boswellia Papyrifera (Plant) Rel Props:Reference:
  • 6. Outgoing r'ship FOUND_IN to/from Brassica Alba (Plant) Rel Props:Reference:
  • 7. Outgoing r'ship FOUND_IN to/from Broussonetia Kazinoki (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Broussonetia Papyrifera (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 9. Outgoing r'ship FOUND_IN to/from Bryonia Alba (Plant) Rel Props:Reference:
  • 10. Outgoing r'ship FOUND_IN to/from Caltha Alba (Plant) Rel Props:Reference:
  • 11. Outgoing r'ship FOUND_IN to/from Canella Alba (Plant) Rel Props:Reference:
  • 12. Outgoing r'ship FOUND_IN to/from Cepa Alba (Plant) Rel Props:Reference:
  • 13. Outgoing r'ship FOUND_IN to/from Chiococca Alba (Plant) Rel Props:Reference:
  • 14. Outgoing r'ship FOUND_IN to/from Cryptocarya Alba (Plant) Rel Props:Reference:
  • 15. Outgoing r'ship FOUND_IN to/from Datura Alba (Plant) Rel Props:Reference:
  • 16. Outgoing r'ship FOUND_IN to/from Eclipta Alba (Plant) Rel Props:Reference:
  • 17. Outgoing r'ship FOUND_IN to/from Eria Alba (Plant) Rel Props:Reference:
  • 18. Outgoing r'ship FOUND_IN to/from Eucalyptus Alba (Plant) Rel Props:Reference:
  • 19. Outgoing r'ship FOUND_IN to/from Ipomea Alba (Plant) Rel Props:Reference:
  • 20. Outgoing r'ship FOUND_IN to/from Ipomoea Alba (Plant) Rel Props:Reference:
  • 21. Outgoing r'ship FOUND_IN to/from Lawsonia Alba (Plant) Rel Props:Reference:
  • 22. Outgoing r'ship FOUND_IN to/from Lippia Alba (Plant) Rel Props:Reference:
  • 23. Outgoing r'ship FOUND_IN to/from Melilotus Alba (Plant) Rel Props:Reference:
  • 24. Outgoing r'ship FOUND_IN to/from Michelia Alba (Plant) Rel Props:Reference:
  • 25. Outgoing r'ship FOUND_IN to/from Morus Alba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 26. Outgoing r'ship FOUND_IN to/from Morus Australis (Plant) Rel Props:Reference:
  • 27. Outgoing r'ship FOUND_IN to/from Morus Bombycis (Plant) Rel Props:Reference:
  • 28. Outgoing r'ship FOUND_IN to/from Morus Cathayana (Plant) Rel Props:Reference:
  • 29. Outgoing r'ship FOUND_IN to/from Morus Indica (Plant) Rel Props:Reference:
  • 30. Outgoing r'ship FOUND_IN to/from Morus Macroma (Plant) Rel Props:Reference:
  • 31. Outgoing r'ship FOUND_IN to/from Morus Macroura (Plant) Rel Props:Reference:
  • 32. Outgoing r'ship FOUND_IN to/from Morus Mongolica (Plant) Rel Props:Reference:
  • 33. Outgoing r'ship FOUND_IN to/from Morus Nigra (Plant) Rel Props:Reference:
  • 34. Outgoing r'ship FOUND_IN to/from Morus Rubra (Plant) Rel Props:Reference:
  • 35. Outgoing r'ship FOUND_IN to/from Morus Serrata (Plant) Rel Props:Reference:
  • 36. Outgoing r'ship FOUND_IN to/from Morus Yunnanensis (Plant) Rel Props:Reference:
  • 37. Outgoing r'ship FOUND_IN to/from Nymphaea Alba (Plant) Rel Props:Reference:
  • 38. Outgoing r'ship FOUND_IN to/from Plumeria Alba (Plant) Rel Props:Reference:
  • 39. Outgoing r'ship FOUND_IN to/from Populus Alba (Plant) Rel Props:Reference:
  • 40. Outgoing r'ship FOUND_IN to/from Potentilla Alba (Plant) Rel Props:Reference:
  • 41. Outgoing r'ship FOUND_IN to/from Rosa Alba (Plant) Rel Props:Reference:
  • 42. Outgoing r'ship FOUND_IN to/from Salix Alba (Plant) Rel Props:Reference:
  • 43. Outgoing r'ship FOUND_IN to/from Sida Alba (Plant) Rel Props:Reference:
  • 44. Outgoing r'ship FOUND_IN to/from Sinapis Alba (Plant) Rel Props:Reference:
  • 45. Outgoing r'ship FOUND_IN to/from Sonneratia Alba (Plant) Rel Props:Reference:
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