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ScientificNameLabel
Cistanoside B
PHCD compound ID : 2751
Chemical Names :
Cistanoside B
Molecular Formula : C37H50O20
Molecular Weight : 814.289544
More Details :
Names & Synonyms:
Smiles: OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](OCCc3ccc(c(c3)OC)O)[C@@H]([C@@H]([C@@H]2OC(=O)/C=C/c2ccc(c(c2)OC)O)O[C@@H]2O[C@@H](C)[C@@H]([C@H]([C@H]2O)O)O)O)[C@@H]([C@H]([C@@H]1O)O)O
InChi : InChI=1S/C37H50O20/c1-16-26(42)28(44)31(47)37(53-16)57-34-32(48)36(51-11-10-18-5-8-20(40)22(13-18)50-3)55-24(15-52-35-30(46)29(45)27(43)23(14-38)54-35)33(34)56-25(41)9-6-17-4-7-19(39)21(12-17)49-2/h4-9,12-13,16,23-24,26-40,42-48H,10-11,14-15H2,1-3H3/b9-6+/t16-,23+,24+,26-,27+,28+,29-,30+,31+,32+,33+,34-,35+,36+,37-/m0/s1
InChi Key : InChIKey=XSSFBGUVLPAGRS-VMUMOOQGSA-N
PubChem ID :
Rotatable bond count : 16 Rule of five : 3
Hydrogen bond acceptor count : 20 Ionization potential : 8.690067
Hydrogen bond donor count : 10 Electric dipole moment : 11.275
XLogP : -2.031 VDW volume : 719.638461
Molecular weight : 814.289544 HOMO-LUMO gap : 7.954000
Herb list :
Refrences & Litretures:
  
315.      Journal:'FABAD J. Pharm. Sci'      Year:'2004'      Volume:'29'      Page:'93'      DOI:''      Title:'Chemical Constituents of Verbascum L. Species'
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