Skip Navigation Links
ScientificNameLabel
Solidagoic acid I
PHCD compound ID : 5718
Chemical Names :
Solidagoic acid I
Molecular Formula : C25H34O7
Molecular Weight : 446.230453
More Details :
Names & Synonyms: (4aS,7R,8R,8aS)-8-[2-(2-hydroxy-5-oxo-2H-furan-3-yl)ethyl]-7,8-dimethyl-4-[[(Z)-2-methylbut-2-enoyl]oxymethyl]-1,2,5,6,7,8a-hexahydronaphthalene-4a-carboxylic acid , (4aS,7R,8R,8aS)-8-[2-(2-hydroxy-5-oxo-2H-furan-3-yl)ethyl]-7,8-dimethyl-4-[[(Z)-2-methyl-1-oxobut-2-enoxy]methyl]-1,2,5,6,7,8a-hexahydronaphthalene-4a-carboxylic acid , (4aS,7R,8R,8aS)-8-[2-(2-hydroxy-5-oxo-2H-furan-3-yl)ethyl]-7,8-dimethyl-4-[[(Z)-2-methylbut-2-enoyl]oxymethyl]-1,2,5,6,7,8a-hexahydronaphthalene-4a-carboxylic acid , (4aS,7R,8R,8aS)-7,8-dimethyl-4-[[(Z)-2-methylbut-2-enoyl]oxymethyl]-8-[2-(2-oxidanyl-5-oxidanylidene-2H-furan-3-yl)ethyl]-1,2,5,6,7,8a-hexahydronaphthalene-4a-carboxylic acid , (4aS,7R,8R,8aS)-8-[2-(2-hydroxy-5-keto-2H-furan-3-yl)ethyl]-7,8-dimethyl-4-[[(Z)-2-methylbut-2-enoyl]oxymethyl]-1,2,5,6,7,8a-hexahydronaphthalene-4a-carboxylic acid
Smiles: C/C=C(\C(=O)OCC1=CCC[C@@H]2[C@]1(CC[C@H]([C@@]2(C)CCC1=CC(=O)O[C@H]1O)C)C(=O)O)/C
InChi : InChI=1S/C25H34O7/c1-5-15(2)21(27)31-14-18-7-6-8-19-24(4,11-10-17-13-20(26)32-22(17)28)16(3)9-12-25(18,19)23(29)30/h5,7,13,16,19,22,28H,6,8-12,14H2,1-4H3,(H,29,30)/b15-5-/t16-,19+,22-,24-,25-/m1/s1
InChi Key : InChIKey=CAZJARHTQMIAOX-KGQISJQYSA-N
PubChem ID : 46177935
Rotatable bond count : 8 Rule of five : 0
Hydrogen bond acceptor count : 7 Ionization potential : 9.857627
Hydrogen bond donor count : 2 Electric dipole moment : 5.131
XLogP : 4.65 VDW volume : 449.599533
Molecular weight : 446.230453 HOMO-LUMO gap : 9.132000
Herb list :
Refrences & Litretures:
  
973.      Journal:'Phytochemistry'      Year:'2010'      Volume:'71'      Page:'104'      DOI:'10.1016/j.phytochem.2009.09.032'      Title:'Antibacterial clerodane diterpenes from Goldenrod (Solidago virgaurea)'
Copyright © 2017, Chemistry and Chemical Engineering Research Center of Iran. All rights reserved.
Follow us