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ScientificNameLabel
cimiracemate A
PHCD compound ID : 4261
Chemical Names :
cimiracemate A
Molecular Formula : C19H18O7
Molecular Weight : 358.105253
More Details :
Names & Synonyms: [3-(3,4-dihydroxyphenyl)-2-oxo-propyl] (E)-3-(3-hydroxy-4-methoxy-phenyl)prop-2-enoate , (E)-3-(3-hydroxy-4-methoxyphenyl)-2-propenoic acid [3-(3,4-dihydroxyphenyl)-2-oxopropyl] ester , [3-(3,4-dihydroxyphenyl)-2-oxopropyl] (E)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enoate , [3-[3,4-bis(oxidanyl)phenyl]-2-oxidanylidene-propyl] (E)-3-(4-methoxy-3-oxidanyl-phenyl)prop-2-enoate , (E)-3-(3-hydroxy-4-methoxy-phenyl)acrylic acid [3-(3,4-dihydroxyphenyl)-2-keto-propyl] ester
Smiles: COc1ccc(cc1O)/C=C/C(=O)OCC(=O)Cc1ccc(c(c1)O)O
InChi : InChI=1S/C19H18O7/c1-25-18-6-3-12(9-17(18)23)4-7-19(24)26-11-14(20)8-13-2-5-15(21)16(22)10-13/h2-7,9-10,21-23H,8,11H2,1H3/b7-4+
InChi Key : InChIKey=BZBZUGSXRITWQR-QPJJXVBHSA-N
PubChem ID : 5315874
Rotatable bond count : 8 Rule of five : 0
Hydrogen bond acceptor count : 7 Ionization potential : 8.909853
Hydrogen bond donor count : 3 Electric dipole moment : 2.911
XLogP : 1.293 VDW volume : 328.470708
Molecular weight : 358.105253 HOMO-LUMO gap : 8.132000
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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