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persicaosides B
PHCD compound ID : 3178
Chemical Names :
persicaosides B
Molecular Formula : C35H48O14
Molecular Weight : 692.304406
More Details :
Names & Synonyms: 7-[[(1S,4S,4aS,6R,8aS)-6-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]oxymethyl]-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-4-hydroxy-5,5,8a-trimethyl-2-methylene-decalin-1-yl]methoxy]chromen-2-one , 7-[[(1S,4S,4aS,6R,8aS)-6-[[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)-2-oxolanyl]oxymethyl]-3,4,5-trihydroxy-2-oxanyl]oxy]-4-hydroxy-5,5,8a-trimethyl-2-methylene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-1-benzopyran-2-one , 7-[[(1S,4S,4aS,6R,8aS)-6-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-4-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]chromen-2-one , 7-[[(1S,4S,4aS,6R,8aS)-6-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R)-4-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]oxymethyl]-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-5,5,8a-trimethyl-2-methylidene-4-oxidanyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]chromen-2-one , 7-[[(1S,4S,4aS,6R,8aS)-6-[(2R,3R,4S,5S,6R)-6-[[(2R,3R,4R)-3,4-dihydroxy-4-methylol-tetrahydrofuran-2-yl]oxymethyl]-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-4-hydroxy-5,5,8a-trimethyl-2-methylene-decalin-1-yl]methoxy]coumarin
Smiles: OC[C@@]1(O)CO[C@H]([C@@H]1O)OC[C@H]1O[C@@H](O[C@@H]2CC[C@@]3([C@@H](C2(C)C)[C@@H](O)CC(=C)[C@@H]3COc2ccc3c(c2)oc(=O)cc3)C)[C@@H]([C@H]([C@@H]1O)O)O
InChi : InChI=1S/C35H48O14/c1-17-11-21(37)29-33(2,3)24(9-10-34(29,4)20(17)13-44-19-7-5-18-6-8-25(38)47-22(18)12-19)49-31-28(41)27(40)26(39)23(48-31)14-45-32-30(42)35(43,15-36)16-46-32/h5-8,12,20-21,23-24,26-32,36-37,39-43H,1,9-11,13-16H2,2-4H3/t20-,21-,23+,24+,26+,27-,28+,29+,30-,31-,32+,34-,35+/m0/s1
InChi Key : InChIKey=VOUHCFIAAIDHES-HHJVWFPFSA-N
PubChem ID : 101840039
Rotatable bond count : 9 Rule of five : 2
Hydrogen bond acceptor count : 14 Ionization potential : 9.487310
Hydrogen bond donor count : 7 Electric dipole moment : 7.893
XLogP : 0.213 VDW volume : 636.12159
Molecular weight : 692.304406 HOMO-LUMO gap : 8.086000
Herb list :
Refrences & Litretures:
  
441.      Journal:'Phytochemistry'      Year:'2008'      Volume:'69'      Page:'473'      DOI:'10.1016/j.phytochem.2007.08.001'      Title:'Polar secondary metabolites of Ferula persica roots'
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