Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID017901

Phytochemical name: Bis[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 2-hydroxy-2-(2-methylpropyl)butanedioate

Synonymous chemical names:
Bis[[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] 2-hydroxy-2-(2-methylpropyl)butanedioate

External chemical identifiers:
CID:CID_10462625

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Chemical structure information

SMILES:
OCC1OC(Oc2ccc(cc2)COC(=O)CC(C(=O)OCc2ccc(cc2)OC2OC(CO)C(C(C2O)O)O)(CC(C)C)O)C(C(C1O)O)O

InChI:
InChI=1S/C34H46O17/c1-17(2)11-34(45,33(44)47-16-19-5-9-21(10-6-19)49-32-30(43)28(41)26(39)23(14-36)51-32)12-24(37)46-15-18-3-7-20(8-4-18)48-31-29(42)27(40)25(38)22(13-35)50-31/h3-10,17,22-23,25-32,35-36,38-43,45H,11-16H2,1-2H3

InChIKey:
GQNUDXCKVPLQBI-UHFFFAOYSA-N

DeepSMILES:
OCCOCOcccccc6))COC=O)CCC=O)OCcccccc6))OCOCCO))CCC6O))O))O)))))))))))))CCC)C)))O)))))))))))CCC6O))O))O

Functional groups:
CO, cOC(C)OC, COC(C)=O

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(CCC(=O)OCc1ccc(OC2CCCCO2)cc1)OCc1ccc(OC2CCCCO2)cc1

Scaffold Graph/Node level:
OC(CCC(O)OCC1CCC(OC2CCCCO2)CC1)OCC1CCC(OC2CCCCO2)CC1

Scaffold Graph level:
CC(CCC(C)CCC1CCC(CC2CCCCC2)CC1)CCC1CCC(CC2CCCCC2)CC1

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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-Likeness score: 0.994

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Chemical structure download