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Solidagoic acid B
PHCD compound ID : 5711
Chemical Names :
Solidagoic acid B
Molecular Formula : C25H34O5
Molecular Weight : 414.240624
More Details :
Names & Synonyms: (4aR,7S,8R,8aR)-8-[2-(3-furyl)ethyl]-7,8-dimethyl-4-[[(Z)-2-methylbut-2-enoyl]oxymethyl]-1,2,5,6,7,8a-hexahydronaphthalene-4a-carboxylic acid , (4aR,7S,8R,8aR)-8-[2-(3-furanyl)ethyl]-7,8-dimethyl-4-[[(Z)-2-methyl-1-oxobut-2-enoxy]methyl]-1,2,5,6,7,8a-hexahydronaphthalene-4a-carboxylic acid , (4aR,7S,8R,8aR)-8-[2-(furan-3-yl)ethyl]-7,8-dimethyl-4-[[(Z)-2-methylbut-2-enoyl]oxymethyl]-1,2,5,6,7,8a-hexahydronaphthalene-4a-carboxylic acid , (4aR,7S,8R,8aR)-8-[2-(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)CCc1cocc1)C)C(=O)O)/C
InChi : InChI=1S/C25H34O5/c1-5-17(2)22(26)30-16-20-7-6-8-21-24(4,12-10-19-11-14-29-15-19)18(3)9-13-25(20,21)23(27)28/h5,7,11,14-15,18,21H,6,8-10,12-13,16H2,1-4H3,(H,27,28)/b17-5-/t18-,21+,24+,25-/m0/s1
InChi Key : InChIKey=CZUZNUPRGZSCJO-KGUIWMLYSA-N
PubChem ID : 101306890
Rotatable bond count : 8 Rule of five : 1
Hydrogen bond acceptor count : 5 Ionization potential : 9.362448
Hydrogen bond donor count : 1 Electric dipole moment : 2.665
XLogP : 5.85 VDW volume : 421.11908
Molecular weight : 414.240624 HOMO-LUMO gap : 9.723000
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)'
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