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ScientificNameLabel
Cantleyoside
PHCD compound ID : 5698
Chemical Names :
Cantleyoside
Molecular Formula : C33H46O19
Molecular Weight : 746.263329
More Details :
Names & Synonyms: methyl (1S,4aS,6S,7R,7aS)-7-methyl-6-[(2S,3R,4S)-4-(2-oxoethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3-vinyl-3,4-dihydro-2H-pyran-5-carbonyl]oxy-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate , (1S,4aS,6S,7R,7aS)-6-[[(2S,3R,4S)-3-ethenyl-4-(2-oxoethyl)-2-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-3,4-dihydro-2H-pyran-5-yl]-oxomethoxy]-7-methyl-1-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid methyl ester , methyl (1S,4aS,6S,7R,7aS)-6-[(2S,3R,4S)-3-ethenyl-4-(2-oxoethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carbonyl]oxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate , methyl (1S,4aS,6S,7R,7aS)-6-[(2S,3R,4S)-3-ethenyl-4-(2-oxoethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4-dihydro-2H-pyran-5-carbonyl]oxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate , methyl (1S,4aS,6S,7R,7aS)-6-[[(2S,3R,4S)-3-ethenyl-2-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-4-(2-oxidanylideneethyl)-3,4-dihydro-2H-pyran-5-yl]carbonyloxy]-1-[(2S,3R,4S,5S,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxy-7-methyl-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylate , (1S,4aS,6S,7R,7aS)-6-[(2S,3R,4S)-4-(2-ketoethyl)-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-3-vinyl-3,4-dihydro-2H-pyran-5-carbonyl]oxy-7-methyl-1-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxy-1,4a,5,6,7,7a-hexahydrocyclopenta[c]pyran-4-carboxylic acid methyl ester
Smiles: O=CC[C@H]1[C@@H](C=C)[C@@H](OC=C1C(=O)O[C@H]1C[C@H]2[C@H]([C@H]1C)[C@@H](OC=C2C(=O)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O
InChi : InChI=1S/C33H46O19/c1-4-13-14(5-6-34)16(10-46-30(13)51-32-26(41)24(39)22(37)19(8-35)49-32)29(44)48-18-7-15-17(28(43)45-3)11-47-31(21(15)12(18)2)52-33-27(42)25(40)23(38)20(9-36)50-33/h4,6,10-15,18-27,30-33,35-42H,1,5,7-9H2,2-3H3/t12-,13+,14-,15+,18-,19+,20+,21-,22+,23+,24-,25-,26+,27+,30-,31-,32-,33-/m0/s1
InChi Key : InChIKey=GXXXVFMBJGIYPK-DUNVWMMISA-N
PubChem ID : 12302406
Rotatable bond count : 14 Rule of five : 3
Hydrogen bond acceptor count : 19 Ionization potential : 9.540346
Hydrogen bond donor count : 8 Electric dipole moment : 5.665
XLogP : -1.24 VDW volume : 668.737213
Molecular weight : 746.263329 HOMO-LUMO gap : 9.590000
Herb list :
Refrences & Litretures:
  
968.      Journal:'CHEMISTRY & BIODIVERSITY'      Year:'2011'      Volume:'8'      Page:'414'      DOI:'10.1002/cbdv.201000022'      Title:'Phytochemicals and Biological Activities of Dipsacus Species'
971.      Journal:'Journal of Natural Prodvrs'      Year:'1993'      Volume:'56'      Page:'1486'      DOI:'10.1021/np50099a007'      Title:'NEW BIS-IRIDOIDS FROM DIPSACUS LACINIATUS'
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