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ScientificNameLabel
xeroboside
PHCD compound ID : 3442
Chemical Names :
xeroboside
Molecular Formula : C21H26O13
Molecular Weight : 486.137341
More Details :
Names & Synonyms: 7-[6-[[3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl]oxymethyl]-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-6-methoxy-chromen-2-one , 7-[[6-[[3,4-dihydroxy-4-(hydroxymethyl)-2-oxolanyl]oxymethyl]-3,4,5-trihydroxy-2-oxanyl]oxy]-6-methoxy-1-benzopyran-2-one , 7-[6-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxy-6-methoxychromen-2-one , 7-[6-[[4-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]oxymethyl]-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-6-methoxy-chromen-2-one , 7-[6-[(3,4-dihydroxy-4-methylol-tetrahydrofuran-2-yl)oxymethyl]-3,4,5-trihydroxy-tetrahydropyran-2-yl]oxy-6-methoxy-coumarin
Smiles: COc1cc2ccc(=O)oc2cc1O[C@H]1O[C@H](CO[C@@H]2OC[C@]([C@H]2O)(O)CO)[C@@H]([C@@H]([C@@H]1O)O)O
InChi : InChI=1S/C21H26O13/c1-29-11-4-9-2-3-14(23)32-10(9)5-12(11)33-19-17(26)16(25)15(24)13(34-19)6-30-20-18(27)21(28,7-22)8-31-20/h2-5,13,15-20,22,24-28H,6-8H2,1H3/t13-,15+,16+,17+,18+,19+,20-,21-/m1/s1
InChi Key : InChIKey=DCERMUGUBKSKBM-YHUZKSJZSA-N
PubChem ID : 189520
Rotatable bond count : 7 Rule of five : 2
Hydrogen bond acceptor count : 13 Ionization potential : 9.121642
Hydrogen bond donor count : 6 Electric dipole moment : 5.322
XLogP : -1.673 VDW volume : 412.536955
Molecular weight : 486.137341 HOMO-LUMO gap : 7.772000
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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