Summary

IMPPAT Phytochemical identifier: IMPHY015695

Phytochemical name: 2-(2-Methoxy-4-prop-2-enylphenoxy)-6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxane-3,4,5-triol

Synonymous chemical names:
gein

External chemical identifiers:
CID:12310056, ChEBI:168209

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Chemical structure information

SMILES:
C=CCc1ccc(c(c1)OC)OC1OC(COC2OCC(C(C2O)O)O)C(C(C1O)O)O

InChI:
InChI=1S/C21H30O11/c1-3-4-10-5-6-12(13(7-10)28-2)31-21-19(27)17(25)16(24)14(32-21)9-30-20-18(26)15(23)11(22)8-29-20/h3,5-7,11,14-27H,1,4,8-9H2,2H3

InChIKey:
FSCNUJMKSQHQSY-UHFFFAOYSA-N

DeepSMILES:
C=CCcccccc6)OC)))OCOCCOCOCCCC6O))O))O)))))))CCC6O))O))O

Functional groups:
C=CC, CO, COC(C)OC, cOC, 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 Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenylpropanoids (C6-C3)

NP Classifier Class: Cinnamic acids and derivatives

NP-Likeness score: 1.726

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Chemical structure download