Summary

IMPPAT Phytochemical identifier: IMPHY012686

Phytochemical name: [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-(4-hydroxyphenoxy)oxan-2-yl]methyl 3,4,5-trihydroxybenzoate

Synonymous chemical names:
6-o-galloyl arbutin, 6-o-galloylarbutin

External chemical identifiers:
CID:3083924, ZINC:ZINC000014855644

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Chemical structure information

SMILES:
Oc1ccc(cc1)O[C@@H]1O[C@H](COC(=O)c2cc(O)c(c(c2)O)O)[C@H]([C@@H]([C@H]1O)O)O

InChI:
InChI=1S/C19H20O11/c20-9-1-3-10(4-2-9)29-19-17(26)16(25)15(24)13(30-19)7-28-18(27)8-5-11(21)14(23)12(22)6-8/h1-6,13,15-17,19-26H,7H2/t13-,15-,16+,17-,19-/m1/s1

InChIKey:
KPFBMNKCSZQESS-WIMVFMHDSA-N

DeepSMILES:
Occcccc6))O[C@@H]O[C@H]COC=O)cccO)ccc6)O))O))))))))[C@H][C@@H][C@H]6O))O))O

Functional groups:
CO, cC(=O)OC, cO, cO[C@@H](C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(OCC1CCCC(Oc2ccccc2)O1)c1ccccc1

Scaffold Graph/Node level:
OC(OCC1CCCC(OC2CCCCC2)O1)C1CCCCC1

Scaffold Graph level:
CC(CCC1CCCC(CC2CCCCC2)C1)C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbohydrates and carbohydrate conjugates

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: 1.488

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Chemical structure download