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ScientificNameLabel
kuwanon H
PHCD compound ID : 3455
Chemical Names :
kuwanon H
Molecular Formula : C45H44O11
Molecular Weight : 760.288362
More Details :
Names & Synonyms: 8-[(1S,5R,6S)-6-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methyl-cyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromen-4-one , 8-[(1S,5R,6S)-6-[[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-oxomethyl]-5-(2,4-dihydroxyphenyl)-3-methyl-1-cyclohex-2-enyl]-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-enyl)-1-benzopyran-4-one , 8-[(1S,5R,6S)-6-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methylcyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromen-4-one , 2-[2,4-bis(oxidanyl)phenyl]-8-[(1S,5R,6S)-5-[2,4-bis(oxidanyl)phenyl]-3-methyl-6-[3-(3-methylbut-2-enyl)-2,4-bis(oxidanyl)phenyl]carbonyl-cyclohex-2-en-1-yl]-3-(3-methylbut-2-enyl)-5,7-bis(oxidanyl)chromen-4-one , 8-[(1S,5R,6S)-6-[2,4-dihydroxy-3-(3-methylbut-2-enyl)benzoyl]-5-(2,4-dihydroxyphenyl)-3-methyl-cyclohex-2-en-1-yl]-2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromone
Smiles: CC(=CCc1c(O)ccc(c1O)C(=O)[C@H]1[C@@H](CC(=C[C@@H]1c1c(O)cc(c2c1oc(c1ccc(cc1O)O)c(c2=O)CC=C(C)C)O)C)c1ccc(cc1O)O)C
InChi : InChI=1S/C45H44O11/c1-21(2)6-10-27-33(48)15-14-29(41(27)53)42(54)38-31(26-12-8-24(46)18-34(26)49)16-23(5)17-32(38)39-36(51)20-37(52)40-43(55)30(11-7-22(3)4)44(56-45(39)40)28-13-9-25(47)19-35(28)50/h6-9,12-15,17-20,31-32,38,46-53H,10-11,16H2,1-5H3/t31-,32-,38-/m0/s1
InChi Key : InChIKey=DKBPTKFKCCNXNH-QXGWMLRCSA-N
PubChem ID : 5281668
Rotatable bond count : 9 Rule of five : 3
Hydrogen bond acceptor count : 11 Ionization potential : 8.910723
Hydrogen bond donor count : 8 Electric dipole moment : 5.660
XLogP : 6.03 VDW volume : 718.373252
Molecular weight : 760.288362 HOMO-LUMO gap : 8.102000
Herb list :
Refrences & Litretures:
  
482.      Journal:'J. Agric. Food Chem'      Year:'2010'      Volume:'58'      Page:'5368'      DOI:'10.1021/jf1003607'      Title:'Tyrosinase Inhibitory Constituents from the Roots of Morus nigra: A Structure-Activity Relationship Study'
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