Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID017922

Phytochemical name: Bis(4-(glucopyranosyloxy)benzyl) 2-sec-butylmalate

Synonymous chemical names:
Bis(4-(glucopyranosyloxy)benzyl) 2-sec-butylmalate

External chemical identifiers:
CID:CID_171638, ChEMBL:CHEMBL3902831, ZINC:ZINC000085645021, Molport-029-943-028

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2ccc(cc2)COC(=O)C[C@@](C(=O)OCc2ccc(cc2)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)(CC(C)C)O)[C@@H]([C@H]([C@@H]1O)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/t22-,23-,25-,26-,27+,28+,29-,30-,31-,32-,34-/m1/s1

InChIKey:
GQNUDXCKVPLQBI-KIQVUASESA-N

DeepSMILES:
OC[C@H]O[C@@H]Occcccc6))COC=O)C[C@@]C=O)OCcccccc6))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))))))))CCC)C)))O)))))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CO, cO[C@@H](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