Summary

IMPPAT Phytochemical identifier: IMPHY013684

Phytochemical name: Mahaleboside

Synonymous chemical names:
mahaleboside

External chemical identifiers:
CID:131751353, ChEBI:175126

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Chemical structure information

SMILES:
OCC1OC(Oc2cccc3c2ccc(=O)o3)C(C(C1O)O)O

InChI:
InChI=1S/C15H16O8/c16-6-10-12(18)13(19)14(20)15(23-10)22-9-3-1-2-8-7(9)4-5-11(17)21-8/h1-5,10,12-16,18-20H,6H2

InChIKey:
UMXDJWMIEHQSHF-UHFFFAOYSA-N

DeepSMILES:
OCCOCOcccccc6ccc=O)o6)))))))))))CCC6O))O))O

Functional groups:
CO, c=O, cOC(C)OC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1ccc2c(OC3CCCCO3)cccc2o1

Scaffold Graph/Node level:
OC1CCC2C(CCCC2OC2CCCCO2)O1

Scaffold Graph level:
CC1CCC2C(CCCC2CC2CCCCC2)C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Coumarins and derivatives

ClassyFire Subclass: Coumarin glycosides

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Coumarins

NP Classifier Class: Simple coumarins

NP-Likeness score: 1.688

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Chemical structure download