Summary

IMPPAT Phytochemical identifier: IMPHY001066

Phytochemical name: Methyl 2-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxybenzoate

Synonymous chemical names:
gaultherin, monotropitoside

External chemical identifiers:
CID:10278, SureChEMBL:SCHEMBL7040744

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Chemical structure information

SMILES:
COC(=O)c1ccccc1OC1OC(COC2OCC(C(C2O)O)O)C(C(C1O)O)O

InChI:
InChI=1S/C19H26O12/c1-27-17(26)8-4-2-3-5-10(8)30-19-16(25)14(23)13(22)11(31-19)7-29-18-15(24)12(21)9(20)6-28-18/h2-5,9,11-16,18-25H,6-7H2,1H3

InChIKey:
VHUNCYDAXJGCLO-UHFFFAOYSA-N

DeepSMILES:
COC=O)cccccc6OCOCCOCOCCCC6O))O))O)))))))CCC6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(OC2CCCC(COC3CCCCO3)O2)cc1

Scaffold Graph/Node level:
C1CCC(OC2CCCC(COC3CCCCO3)O2)CC1

Scaffold Graph level:
C1CCC(CCC2CCCC(CC3CCCCC3)C2)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: 1.393

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Chemical structure download