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Maesopsin

PubChem CID: 160803

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Compound Synonyms Maesopsin, 5989-16-2, Mesopsin, 2,4,6-trihydroxy-2-[(4-hydroxyphenyl)methyl]-1-benzofuran-3-one, 3(2H)-Benzofuranone, 2,4,6-trihydroxy-2-((4-hydroxyphenyl)methyl)-, 2,4,6-trihydroxy-2-((4-hydroxyphenyl)methyl)-1-benzofuran-3-one, CHEMBL462109, SCHEMBL9957960, DTXSID90975298, CHEBI:181507, FAA98916, LMPK12130072, AKOS040734675, Maesopsin, >=90% (LC/MS-ELSD), DA-75247, FS-10633, NS00097358, C22553, G89026, 2,4,6-trihydroxy-2-[(4-hydroxyphenyl)methyl]-1-benzouran-3-one, 2,4,6-Trihydroxy-2-[(4-hydroxyphenyl)methyl]-1-benzofuran-3(2H)-one
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 107.0
Hydrogen Bond Donor Count 4.0
Pfizer 3 75 Rule True
Scaffold Graph Level CC1C(CC2CCCCC2)CC2CCCCC21
Np Classifier Class Aurones
Deep Smiles Occcccc6))CCO)OccC5=O))cO)ccc6)O
Heavy Atom Count 21.0
Classyfire Class Aurone flavonoids
Scaffold Graph Node Level OC1C(CC2CCCCC2)OC2CCCCC21
Classyfire Subclass Auronols
Isotope Atom Count 0.0
Molecular Complexity 405.0
Database Name cmaup_ingredients;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Iupac Name 2,4,6-trihydroxy-2-[(4-hydroxyphenyl)methyl]-1-benzofuran-3-one
Prediction Hob 1.0
Veber Rule True
Classyfire Superclass Phenylpropanoids and polyketides
Xlogp 2.2
Gsk 4 400 Rule True
Molecular Formula C15H12O6
Scaffold Graph Node Bond Level O=C1c2ccccc2OC1Cc1ccccc1
Prediction Swissadme 0.0
Inchi Key LOFYFDPXORJJEE-UHFFFAOYSA-N
Silicos It Class Soluble
Fcsp3 0.1333333333333333
Logs -2.914
Rotatable Bond Count 2.0
Logd 1.942
Synonyms maesopsin
Esol Class Soluble
Functional Groups CC1(O)OccC1=O, cO
Compound Name Maesopsin
Prediction Hob Swissadme 0.0
Exact Mass 288.063
Formal Charge 0.0
Monoisotopic Mass 288.063
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 288.25
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 1.0
Total Bond Stereocenter Count 0.0
Lipinski Rule Of 5 True
Esol -3.2914381428571433
Inchi InChI=1S/C15H12O6/c16-9-3-1-8(2-4-9)7-15(20)14(19)13-11(18)5-10(17)6-12(13)21-15/h1-6,16-18,20H,7H2
Smiles C1=CC(=CC=C1CC2(C(=O)C3=C(C=C(C=C3O2)O)O)O)O
Nring 3.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Np Classifier Superclass Flavonoids

  • 1. Outgoing r'ship FOUND_IN to/from Castanospermum Australe (Plant) Rel Props:Reference:
  • 2. Outgoing r'ship FOUND_IN to/from Combretum Nanum (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Incarvillea Emodi (Plant) Rel Props:Reference:
  • 4. Outgoing r'ship FOUND_IN to/from Iochroma Australe (Plant) Rel Props:Reference:
  • 5. Outgoing r'ship FOUND_IN to/from Leontopodium Nanum (Plant) Rel Props:Reference:
  • 6. Outgoing r'ship FOUND_IN to/from Paeonia Emodi (Plant) Rel Props:Reference:
  • 7. Outgoing r'ship FOUND_IN to/from Podophyllum Emodi (Plant) Rel Props:Reference:
  • 8. Outgoing r'ship FOUND_IN to/from Polygala Emodi (Plant) Rel Props:Reference:
  • 9. Outgoing r'ship FOUND_IN to/from Rhamnus Virgatus (Plant) Rel Props:Reference:ISBN:9788185042138
  • 10. Outgoing r'ship FOUND_IN to/from Rheum Australe (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 11. Outgoing r'ship FOUND_IN to/from Rheum Coreanum (Plant) Rel Props:Reference:
  • 12. Outgoing r'ship FOUND_IN to/from Rheum Emodi (Plant) Rel Props:Source_db:npass_chem_all
  • 13. Outgoing r'ship FOUND_IN to/from Rheum Hotaoense (Plant) Rel Props:Reference:
  • 14. Outgoing r'ship FOUND_IN to/from Rheum Maximowiczii (Plant) Rel Props:Reference:
  • 15. Outgoing r'ship FOUND_IN to/from Rheum Moorcrofianum (Plant) Rel Props:Reference:
  • 16. Outgoing r'ship FOUND_IN to/from Rheum Moorcroftianum (Plant) Rel Props:Reference:
  • 17. Outgoing r'ship FOUND_IN to/from Rheum Nanum (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 18. Outgoing r'ship FOUND_IN to/from Rheum Officinale (Plant) Rel Props:Reference:
  • 19. Outgoing r'ship FOUND_IN to/from Rheum Palmatum (Plant) Rel Props:Reference:
  • 20. Outgoing r'ship FOUND_IN to/from Rheum Qinlingense (Plant) Rel Props:Reference:
  • 21. Outgoing r'ship FOUND_IN to/from Rheum Rhaponticum (Plant) Rel Props:Reference:
  • 22. Outgoing r'ship FOUND_IN to/from Rheum Sp (Plant) Rel Props:Reference:
  • 23. Outgoing r'ship FOUND_IN to/from Rheum Spiciforme (Plant) Rel Props:Reference:
  • 24. Outgoing r'ship FOUND_IN to/from Rheum Tanguticum (Plant) Rel Props:Reference:
  • 25. Outgoing r'ship FOUND_IN to/from Rheum Undulatum (Plant) Rel Props:Reference:
  • 26. Outgoing r'ship FOUND_IN to/from Rheum Webbianum (Plant) Rel Props:Reference:
  • 27. Outgoing r'ship FOUND_IN to/from Rheum Wittrocki (Plant) Rel Props:Reference:
  • 28. Outgoing r'ship FOUND_IN to/from Sinopodophyllum Emodi (Plant) Rel Props:Reference:
  • 29. Outgoing r'ship FOUND_IN to/from Trigonella Emodi (Plant) Rel Props:Reference:
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