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ScientificNameLabel
Apigenin 7-O-beta-D-(6"-O-malonyl)-glucoside
PHCD compound ID : 1097
Chemical Names :
Apigenin 7-O-beta-D-(6"-O-malonyl)-glucoside
Molecular Formula : C24H22O13
Molecular Weight : 518.106041
More Details :
Names & Synonyms: 3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-chromen-7-yl]oxy-tetrahydropyran-2-yl]methoxy]propanoic acid , 3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[[5-hydroxy-2-(4-hydroxyphenyl)-4-oxo-1-benzopyran-7-yl]oxy]-2-oxanyl]methoxy]propanoic acid , 3-oxo-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyoxan-2-yl]methoxy]propanoic acid , 3-[[(2R,3S,4S,5R,6S)-6-[2-(4-hydroxyphenyl)-5-oxidanyl-4-oxidanylidene-chromen-7-yl]oxy-3,4,5-tris(oxidanyl)oxan-2-yl]methoxy]-3-oxidanylidene-propanoic acid , 3-keto-3-[[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-[5-hydroxy-2-(4-hydroxyphenyl)-4-keto-chromen-7-yl]oxy-tetrahydropyran-2-yl]methoxy]propionic acid
Smiles: OC(=O)CC(=O)OC[C@H]1O[C@@H](Oc2cc(O)c3c(c2)oc(cc3=O)c2ccc(cc2)O)[C@@H]([C@H]([C@@H]1O)O)O
InChi : InChI=1S/C24H22O13/c25-11-3-1-10(2-4-11)15-7-14(27)20-13(26)5-12(6-16(20)36-15)35-24-23(33)22(32)21(31)17(37-24)9-34-19(30)8-18(28)29/h1-7,17,21-26,31-33H,8-9H2,(H,28,29)/t17-,21-,22+,23-,24-/m1/s1
InChi Key : InChIKey=JXWAQRJFONLTSI-ASDZUOGYSA-N
PubChem ID : 5281602
Rotatable bond count : 8 Rule of five : 2
Hydrogen bond acceptor count : 13 Ionization potential : 9.459732
Hydrogen bond donor count : 6 Electric dipole moment : 5.060
XLogP : -0.076 VDW volume : 440.342615
Molecular weight : 518.106041 HOMO-LUMO gap : 8.474000
Herb list :
Refrences & Litretures:
  
112.      Journal:'Journal of Ethnopharmacology'      Year:'2012'      Volume:'141'      Page:'908'      DOI:'10.1016/j.jep.2012.03.028'      Title:'Neuropharmacological study of Dracocephalum moldavica L. (Lamiaceae) in mice: Sedative effect and chemical analysis of an aqueous extract'
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