Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID017897

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

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

External chemical identifiers:
CID:CID_10485159

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Chemical structure information

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

InChI:
InChI=1S/C34H46O18/c1-16(2)11-34(46,33(45)48-15-18-5-9-20(10-6-18)50-32-28(42)26(40)24(38)22(13-36)52-32)29(43)30(44)47-14-17-3-7-19(8-4-17)49-31-27(41)25(39)23(37)21(12-35)51-31/h3-10,16,21-29,31-32,35-43,46H,11-15H2,1-2H3

InChIKey:
QABASLXUKXNHMC-UHFFFAOYSA-N

DeepSMILES:
OCCOCOcccccc6))COC=O)CCC=O)OCcccccc6))OCOCCO))CCC6O))O))O)))))))))))))CCC)C)))O))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: 1.043

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Chemical structure download