Summary

IMPPAT Phytochemical identifier: IMPHY013963

Phytochemical name: Deoxyloganic acid

Synonymous chemical names:
1,5,9-epideoxyloganic acid

External chemical identifiers:
CID:4490284, ChEBI:167915

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Chemical structure information

SMILES:
OCC1OC(OC2OC=C(C3C2C(C)CC3)C(=O)O)C(C(C1O)O)O

InChI:
InChI=1S/C16H24O9/c1-6-2-3-7-8(14(21)22)5-23-15(10(6)7)25-16-13(20)12(19)11(18)9(4-17)24-16/h5-7,9-13,15-20H,2-4H2,1H3,(H,21,22)

InChIKey:
DSXFHNSGLYXPNG-UHFFFAOYSA-N

DeepSMILES:
OCCOCOCOC=CCC6CC)CC5)))))C=O)O)))))))CCC6O))O))O

Functional groups:
CO, COC(C)OC1CCC(C(=O)O)=CO1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2CCCC2C(OC2CCCCO2)O1

Scaffold Graph/Node level:
C1CCC(OC2OCCC3CCCC32)OC1

Scaffold Graph level:
C1CCC(CC2CCCC3CCCC32)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene glycosides

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Iridoids monoterpenoids

NP-Likeness score: 2.858

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Chemical structure download