Summary
IMPPAT Phytochemical identifier: IMPHY014943
Phytochemical name: 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-8-[(2R,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one
Synonymous chemical names:isocarlinoside
External chemical identifiers:CID:179685
Chemical structure information
SMILES:
OC[C@H]1O[C@@H]([C@@H]([C@H]([C@@H]1O)O)O)c1c(O)c([C@@H]2OC[C@@H]([C@@H]([C@H]2O)O)O)c(c2c1oc(cc2=O)c1ccc(c(c1)O)O)OInChI:
InChI=1S/C26H28O15/c27-5-13-18(33)21(36)23(38)26(41-13)16-20(35)15(25-22(37)17(32)11(31)6-39-25)19(34)14-10(30)4-12(40-24(14)16)7-1-2-8(28)9(29)3-7/h1-4,11,13,17-18,21-23,25-29,31-38H,5-6H2/t11-,13+,17-,18+,21-,22+,23+,25-,26+/m0/s1InChIKey:
WYYFCTVKFALPQV-WMRYYKKOSA-NDeepSMILES:
OC[C@H]O[C@@H][C@@H][C@H][C@@H]6O))O))O))ccO)c[C@@H]OC[C@@H][C@@H][C@H]6O))O))O)))))ccc6occc6=O)))cccccc6)O))O)))))))))OFunctional groups:
CO, COC, c=O, cO, coc
Molecular scaffolds
Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)oc2c(C3CCCCO3)cc(C3CCCCO3)cc12Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2C1CC(C1CCCCO1)CC2C1CCCCO1Scaffold Graph level:
CC1CC(C2CCCCC2)CC2C1CC(C1CCCCC1)CC2C1CCCCC1
Chemical classification
ClassyFire Kingdom: Organic compoundsClassyFire Superclass: Phenylpropanoids and polyketidesClassyFire Class: Flavonoids
ClassyFire Subclass: Flavonoid glycosides
NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids
NP Classifier Superclass: Flavonoids
NP Classifier Class: Flavones
NP-Likeness score: 2.02
Chemical structure download