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Cyclomulberrin

PubChem CID: 11742872

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Compound Synonyms Cyclomulberrin, 19275-51-5, CHEMBL4168522, CHEBI:132869, 3,8,10-trihydroxy-11-(3-methylbut-2-enyl)-6-(2-methylprop-1-enyl)-6H-chromeno[4,3-b]chromen-7-one, 3,8,10-trihydroxy-11-(3-methylbut-2-en-1-yl)-6-(2-methylprop-1-en-1-yl)-6H,7H-chromeno[4,3-b]chromen-7-one, 3,8,10-trihydroxy-11-(3-methylbut-2-en-1-yl)-6-(2-methylprop-1-en-1-yl)-6H,7H-chromeno(4,3-b)chromen-7-one, 3,8,10-trihydroxy-11-(3-methylbut-2-enyl)-6-(2-methylprop-1-enyl)-6H-chromeno(4,3-b)chromen-7-one, DTXSID301317405, BDBM50291296, HY-N12514, LMPK12110932, FS-7737, CS-0927591, 3,8,10-Trihydroxy-11-(3-methyl-2-butenyl)-6-(2-methyl-1-propenyl)-6H,7H-[1]benzopyrano[4,3-b][1]benzopyran-7-one, 9CI
Ghose Rule True
Classyfire Kingdom Organic compounds
Topological Polar Surface Area 96.2
Hydrogen Bond Donor Count 3.0
Pfizer 3 75 Rule False
Scaffold Graph Level CC1C2CCCCC2CC2C3CCCCC3CCC12
Np Classifier Class Flavones
Deep Smiles CC=CCccO)cccc6oc-cccccc6OCc%10c%14=O)))C=CC)C)))))))O)))))))))O)))))))C
Heavy Atom Count 31.0
Classyfire Class Flavonoids
Scaffold Graph Node Level OC1C2CCCCC2OC2C3CCCCC3OCC12
Classyfire Subclass Pyranoflavonoids
Isotope Atom Count 0.0
Molecular Complexity 803.0
Database Name cmaup_ingredients;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem
Defined Atom Stereocenter Count 0.0
Uniprot Id P22309, Q08499
Iupac Name 3,8,10-trihydroxy-11-(3-methylbut-2-enyl)-6-(2-methylprop-1-enyl)-6H-chromeno[4,3-b]chromen-7-one
Prediction Hob 0.0
Class Flavonoids
Veber Rule True
Classyfire Superclass Phenylpropanoids and polyketides
Target Id NPT1464
Xlogp 5.8
Superclass Phenylpropanoids and polyketides
Subclass Pyranoflavonoids
Gsk 4 400 Rule False
Molecular Formula C25H24O6
Scaffold Graph Node Bond Level O=c1c2c(oc3ccccc13)-c1ccccc1OC2
Prediction Swissadme 0.0
Inchi Key SYFDWXWLRGHYAJ-UHFFFAOYSA-N
Silicos It Class Poorly soluble
Fcsp3 0.24
Logs -3.282
Rotatable Bond Count 3.0
State Solid
Logd 3.542
Synonyms 3,8,10-Trihydroxy-11-(3-methyl-2-butenyl)-6-(2-methyl-1-propenyl)-6H,7H-[1]benzopyrano[4,3-b][1]benzopyran-7-one, 9ci, cyclomulberrin
Esol Class Poorly soluble
Functional Groups CC=C(C)C, c=O, cO, cOC, coc
Compound Name Cyclomulberrin
Kingdom Organic compounds
Prediction Hob Swissadme 0.0
Exact Mass 420.157
Formal Charge 0.0
Monoisotopic Mass 420.157
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 420.5
Gi Absorption True
Covalent Unit Count 1.0
Total Atom Stereocenter Count 1.0
Total Bond Stereocenter Count 0.0
Molecular Framework Aromatic heteropolycyclic compounds
Lipinski Rule Of 5 True
Esol -6.152493683870968
Inchi InChI=1S/C25H24O6/c1-12(2)5-7-15-17(27)11-18(28)21-23(29)22-20(9-13(3)4)30-19-10-14(26)6-8-16(19)25(22)31-24(15)21/h5-6,8-11,20,26-28H,7H2,1-4H3
Smiles CC(=CCC1=C2C(=C(C=C1O)O)C(=O)C3=C(O2)C4=C(C=C(C=C4)O)OC3C=C(C)C)C
Nring 4.0
Np Classifier Biosynthetic Pathway Shikimates and Phenylpropanoids
Defined Bond Stereocenter Count 0.0
Egan Rule True
Taxonomy Direct Parent Pyranoflavonoids
Np Classifier Superclass Flavonoids

  • 1. Outgoing r'ship FOUND_IN to/from Abies Alba (Plant) Rel Props:Reference:
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  • 8. Outgoing r'ship FOUND_IN to/from Artocarpus Altilis (Plant) Rel Props:Reference:ISBN:9788172362089
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  • 36. Outgoing r'ship FOUND_IN to/from Koelreuteria Paniculata (Plant) Rel Props:Reference:
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  • 43. Outgoing r'ship FOUND_IN to/from Morus Alba (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
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  • 45. Outgoing r'ship FOUND_IN to/from Morus Bombycis (Plant) Rel Props:Reference:
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  • 56. Outgoing r'ship FOUND_IN to/from Murraya Crenulata (Plant) Rel Props:Reference:
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  • 63. Outgoing r'ship FOUND_IN to/from Murraya Paniculata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all
  • 64. Outgoing r'ship FOUND_IN to/from Murraya Siamensis (Plant) Rel Props:Reference:
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  • 68. Outgoing r'ship FOUND_IN to/from Oxyspora Paniculata (Plant) Rel Props:Reference:
  • 69. Outgoing r'ship FOUND_IN to/from Plumeria Alba (Plant) Rel Props:Reference:
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  • 72. Outgoing r'ship FOUND_IN to/from Potentilla Alba (Plant) Rel Props:Reference:
  • 73. Outgoing r'ship FOUND_IN to/from Rosa Alba (Plant) Rel Props:Reference:
  • 74. Outgoing r'ship FOUND_IN to/from Salix Alba (Plant) Rel Props:Reference:
  • 75. Outgoing r'ship FOUND_IN to/from Sasa Paniculata (Plant) Rel Props:Reference:
  • 76. Outgoing r'ship FOUND_IN to/from Sida Alba (Plant) Rel Props:Reference:
  • 77. Outgoing r'ship FOUND_IN to/from Sinapis Alba (Plant) Rel Props:Reference:
  • 78. Outgoing r'ship FOUND_IN to/from Sonneratia Alba (Plant) Rel Props:Reference:
  • 79. Outgoing r'ship FOUND_IN to/from Spilanthes Paniculata (Plant) Rel Props:Reference:
  • 80. Outgoing r'ship FOUND_IN to/from Stevia Paniculata (Plant) Rel Props:Reference:
  • 81. Outgoing r'ship FOUND_IN to/from Swertia Paniculata (Plant) Rel Props:Reference:
  • 82. Outgoing r'ship FOUND_IN to/from Symplocos Paniculata (Plant) Rel Props:Reference:
  • 83. Outgoing r'ship FOUND_IN to/from Terminalia Paniculata (Plant) Rel Props:Reference:
  • 84. Outgoing r'ship FOUND_IN to/from Vitex Paniculata (Plant) Rel Props:Reference:
  • 85. Outgoing r'ship FOUND_IN to/from Wendlandia Paniculata (Plant) Rel Props:Reference:
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