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cimicifugic acid F
PHCD compound ID : 4260
Chemical Names :
cimicifugic acid F
Molecular Formula : C21H20O10
Molecular Weight : 432.105647
More Details :
Names & Synonyms: (2R,3S)-2-hydroxy-3-[(E)-3-(3-hydroxy-4-methoxy-phenyl)prop-2-enoyl]oxy-2-[(4-hydroxyphenyl)methyl]butanedioic acid , (2R,3S)-2-hydroxy-3-[(E)-3-(3-hydroxy-4-methoxyphenyl)-1-oxoprop-2-enoxy]-2-[(4-hydroxyphenyl)methyl]butanedioic acid , (2R,3S)-2-hydroxy-3-[(E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoyl]oxy-2-[(4-hydroxyphenyl)methyl]butanedioic acid , (2R,3S)-2-[(4-hydroxyphenyl)methyl]-3-[(E)-3-(4-methoxy-3-oxidanyl-phenyl)prop-2-enoyl]oxy-2-oxidanyl-butanedioic acid , (2R,3S)-2-hydroxy-2-(4-hydroxybenzyl)-3-[(E)-3-(3-hydroxy-4-methoxy-phenyl)acryloyl]oxy-succinic acid
Smiles: COc1ccc(cc1O)/C=C/C(=O)O[C@@H]([C@@](C(=O)O)(Cc1ccc(cc1)O)O)C(=O)O
InChi : InChI=1S/C21H20O10/c1-30-16-8-4-12(10-15(16)23)5-9-17(24)31-18(19(25)26)21(29,20(27)28)11-13-2-6-14(22)7-3-13/h2-10,18,22-23,29H,11H2,1H3,(H,25,26)(H,27,28)/b9-5+/t18-,21-/m1/s1
InChi Key : InChIKey=WBGMKAAMRFEBHK-PZTMCFHLSA-N
PubChem ID : 6450179
Rotatable bond count : 10 Rule of five : 0
Hydrogen bond acceptor count : 10 Ionization potential : 8.949834
Hydrogen bond donor count : 5 Electric dipole moment : 5.298
XLogP : -0.415 VDW volume : 386.796898
Molecular weight : 432.105647 HOMO-LUMO gap : 7.912000
Herb list :
Refrences & Litretures:
  
612.      Journal:'J. Agric. Food Chem'      Year:'2002'      Volume:'50'      Page:'7022'      DOI:'10.1021/jf020725h'      Title:'Black Cohosh (Cimicifuga racemosa L.) Protects against Menadione-Induced DNA Damage through Scavenging of Reactive Oxygen Species: Bioassay-Directed Isolation and Characterization of Active Principles'
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