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ScientificNameLabel
methyl caffeate
PHCD compound ID : 4256
Chemical Names :
methyl caffeate
Molecular Formula : C10H10O4
Molecular Weight : 194.057909
More Details :
Names & Synonyms: methyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate , (E)-3-(3,4-dihydroxyphenyl)-2-propenoic acid methyl ester , methyl (E)-3-[3,4-bis(oxidanyl)phenyl]prop-2-enoate , (E)-3-(3,4-dihydroxyphenyl)acrylic acid methyl ester
Smiles: COC(=O)/C=C/c1ccc(c(c1)O)O
InChi : InChI=1S/C10H10O4/c1-14-10(13)5-3-7-2-4-8(11)9(12)6-7/h2-6,11-12H,1H3/b5-3+
InChi Key : InChIKey=OCNYGKNIVPVPPX-HWKANZROSA-N
PubChem ID : 689075
Rotatable bond count : 3 Rule of five : 0
Hydrogen bond acceptor count : 4 Ionization potential : 9.107507
Hydrogen bond donor count : 2 Electric dipole moment : 3.938
XLogP : 1.209 VDW volume : 180.23846
Molecular weight : 194.057909 HOMO-LUMO gap : 8.230000
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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