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ScientificNameLabel
Onopordopicrin
PHCD compound ID : 5604
Chemical Names :
Onopordopicrin
Molecular Formula : C19H24O6
Molecular Weight : 348.157288
More Details :
Names & Synonyms: [(3aR,4S,6Z,10E,11aR)-10-(hydroxymethyl)-6-methyl-3-methylene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-(hydroxymethyl)prop-2-enoate , 2-(hydroxymethyl)-2-propenoic acid [(3aR,4S,6Z,10E,11aR)-10-(hydroxymethyl)-6-methyl-3-methylene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] ester , [(3aR,4S,6Z,10E,11aR)-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-(hydroxymethyl)prop-2-enoate , [(3aR,4S,6Z,10E,11aR)-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-(hydroxymethyl)prop-2-enoate , [(3aR,4S,6Z,10E,11aR)-10-(hydroxymethyl)-6-methyl-3-methylidene-2-oxidanylidene-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] 2-(hydroxymethyl)prop-2-enoate , 2-methylolacrylic acid [(3aR,4S,6Z,10E,11aR)-2-keto-6-methyl-3-methylene-10-methylol-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] ester
Smiles: OCC1=C[C@H]2OC(=O)C(=C)[C@@H]2[C@H](CC(=CCC1)C)OC(=O)C(=C)CO
InChi : InChI=1S/C19H24O6/c1-11-5-4-6-14(10-21)8-16-17(13(3)19(23)25-16)15(7-11)24-18(22)12(2)9-20/h5,8,15-17,20-21H,2-4,6-7,9-10H2,1H3/b11-5-,14-8+/t15-,16+,17+/m0/s1
InChi Key : InChIKey=NOZAJYKZMCFNFG-DGKKXOEVSA-N
PubChem ID : 6440861
Rotatable bond count : 5 Rule of five : 0
Hydrogen bond acceptor count : 6 Ionization potential : 9.620130
Hydrogen bond donor count : 2 Electric dipole moment : 6.950
XLogP : 0.573 VDW volume : 349.389857
Molecular weight : 348.157288 HOMO-LUMO gap : 8.963000
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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