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ScientificNameLabel
Baicalin
PHCD compound ID : 1199
Chemical Names :
Baicalin
Molecular Formula : C21H18O11
Molecular Weight : 446.084911
More Details :
Names & Synonyms: (2S,3S,4S,5R,6S)-6-(5,6-dihydroxy-4-oxo-2-phenyl-chromen-7-yl)oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid , (2S,3S,4S,5R,6S)-6-[(5,6-dihydroxy-4-oxo-2-phenyl-1-benzopyran-7-yl)oxy]-3,4,5-trihydroxy-2-oxanecarboxylic acid , (2S,3S,4S,5R,6S)-6-(5,6-dihydroxy-4-oxo-2-phenylchromen-7-yl)oxy-3,4,5-trihydroxyoxane-2-carboxylic acid , (2S,3S,4S,5R,6S)-6-[5,6-bis(oxidanyl)-4-oxidanylidene-2-phenyl-chromen-7-yl]oxy-3,4,5-tris(oxidanyl)oxane-2-carboxylic acid , (2S,3S,4S,5R,6S)-6-(5,6-dihydroxy-4-keto-2-phenyl-chromen-7-yl)oxy-3,4,5-trihydroxy-tetrahydropyran-2-carboxylic acid
Smiles: OC(=O)[C@H]1O[C@@H](Oc2cc3oc(cc(=O)c3c(c2O)O)c2ccccc2)[C@@H]([C@H]([C@@H]1O)O)O
InChi : InChI=1S/C21H18O11/c22-9-6-10(8-4-2-1-3-5-8)30-11-7-12(14(23)15(24)13(9)11)31-21-18(27)16(25)17(26)19(32-21)20(28)29/h1-7,16-19,21,23-27H,(H,28,29)/t16-,17-,18+,19-,21+/m0/s1
InChi Key : InChIKey=IKIIZLYTISPENI-ZFORQUDYSA-N
PubChem ID : 64982
Rotatable bond count : 4 Rule of five : 2
Hydrogen bond acceptor count : 11 Ionization potential : 8.534651
Hydrogen bond donor count : 6 Electric dipole moment : 6.336
XLogP : 1.051 VDW volume : 373.510666
Molecular weight : 446.084911 HOMO-LUMO gap : 7.468000
Herb list :
Refrences & Litretures:
  
122.      Journal:'Antiviral Research'      Year:'2002'      Volume:'55'      Page:'53'      DOI:''      Title:'Antiviral activity of Plantago major extracts and related compounds in vitro'
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