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

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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)O

InChI:
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/s1

InChIKey:
WYYFCTVKFALPQV-WMRYYKKOSA-N

DeepSMILES:
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)))))))))O

Functional groups:
CO, COC, c=O, cO, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)oc2c(C3CCCCO3)cc(C3CCCCO3)cc12

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2C1CC(C1CCCCO1)CC2C1CCCCO1

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2C1CC(C1CCCCC1)CC2C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire 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

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Chemical structure download