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ScientificNameLabel
Aconiside
PHCD compound ID : 5596
Chemical Names :
Aconiside
Molecular Formula : C27H36O12
Molecular Weight : 552.220677
More Details :
Names & Synonyms:
Smiles: OC[C@H]([C@@H](C(=O)O)Cc1ccc(c(c1)OC)O[C@H]1O[C@H](CO)[C@H]([C@H]([C@@H]1O)O)O)Cc1ccc(c(c1)OC)OC
InChi : InChI=1S/C27H36O12/c1-35-18-6-4-14(10-20(18)36-2)8-16(12-28)17(26(33)34)9-15-5-7-19(21(11-15)37-3)38-27-25(32)24(31)23(30)22(13-29)39-27/h4-7,10-11,16-17,22-25,27-32H,8-9,12-13H2,1-3H3,(H,33,34)/t16-,17+,22-,23-,24-,25+,27+/m1/s1
InChi Key : InChIKey=FEHMWXMWKACUGG-RLMCHDCDSA-N
PubChem ID :
Rotatable bond count : 13 Rule of five : 3
Hydrogen bond acceptor count : 12 Ionization potential : 8.467350
Hydrogen bond donor count : 6 Electric dipole moment : 6.977
XLogP : -0.29 VDW volume : 503.706177
Molecular weight : 552.220677 HOMO-LUMO gap : 8.438000
Herb list :
Refrences & Litretures:
  
947.      Journal:'Plants'      Year:'2019'      Volume:'8'      Page:'40'      DOI:'10.3390/plants8020040'      Title:'Traditional Medicine Plant, Onopordum acanthium L. (Asteraceae): Chemical Composition and Pharmacological Research'
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