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ScientificNameLabel
oenothein B
PHCD compound ID : 4357
Chemical Names :
oenothein B
Molecular Formula : C68H50O44
Molecular Weight : 1570.167495
More Details :
Names & Synonyms:
Smiles: O[C@@H]1O[C@@H]2COC(=O)c3cc(O)c(c(c3c3c(C(=O)O[C@@H]2[C@@H]([C@H]1OC(=O)c1cc(O)c(c(c1Oc1cc2C(=O)OC[C@H]4O[C@@H](OC(=O)c5cc(O)c(c(c5)O)O)[C@@H]([C@@H]([C@@H]4OC(=O)c4c(c2c(c1O)O)c(O)c(c(c4)O)O)OC(=O)c1cc(O)c(c(c1)O)O)O)O)O)OC(=O)c1cc(O)c(c(c1)O)O)cc(O)c(c3O)O)O)O
InChi : InChI=1S/C68H50O44/c69-22-1-14(2-23(70)39(22)79)59(93)109-56-52(92)68(112-61(95)16-5-26(73)41(81)27(74)6-16)106-34-13-103-63(97)20-11-32(46(86)50(90)38(20)37-19(64(98)107-54(34)56)9-30(77)44(84)49(37)89)104-53-21(10-31(78)45(85)51(53)91)66(100)111-58-57(110-60(94)15-3-24(71)40(80)25(72)4-15)55-33(105-67(58)101)12-102-62(96)17-7-28(75)42(82)47(87)35(17)36-18(65(99)108-55)8-29(76)43(83)48(36)88/h1-11,33-34,52,54-58,67-92,101H,12-13H2/t33-,34-,52-,54-,55+,56+,57+,58-,67-,68+/m1/s1
InChi Key : InChIKey=SHYSVHSGJVNSLX-FVVLPDFJSA-N
PubChem ID : 16132398
Rotatable bond count : 14 Rule of five : 4
Hydrogen bond acceptor count : 44 Ionization potential : 8.899327
Hydrogen bond donor count : 25 Electric dipole moment : 8.652
XLogP : 6.715 VDW volume : 1251.609205
Molecular weight : 1570.167495 HOMO-LUMO gap : 7.767000
Herb list :
Refrences & Litretures:
  
645.      Journal:'J. Agric. Food Chem'      Year:'2013'      Volume:'61'      Page:'801'      DOI:'10.1021/jf304002h'      Title:'Chemical Composition, Antioxidative and Anti-In?ammatory Activity of Extracts Prepared from Aerial Parts of Oenothera biennis L. and Oenothera paradoxa Hudziok Obtained after Seeds Cultivation'
646.      Journal:'J. EVOL. BIOL'      Year:'2009'      Volume:'22'      Page:'1295'      DOI:'10.1111/j.1420-9101.2009.01747.x'      Title:'Heritability, covariation and natural selection on 24 traits of common evening primrose (Oenothera biennis) from a ?eld experiment'
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