Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID017975

Phytochemical name: Nothoapiole

Synonymous chemical names:
Nothoapiole

External chemical identifiers:
CID:CID_185518, ChEMBL:CHEMBL5289209, FDASRS:U5MRY34GEB

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Chemical structure information

SMILES:
C=CCc1c(OC)c(OC)c2c(c1OC)OCO2

InChI:
InChI=1S/C13H16O5/c1-5-6-8-9(14-2)11(16-4)13-12(10(8)15-3)17-7-18-13/h5H,1,6-7H2,2-4H3

InChIKey:
IWGPXDGGZYMDJF-UHFFFAOYSA-N

DeepSMILES:
C=CCccOC))cOC))ccc6OC)))OCO5

Functional groups:
C=CC, cOC, c1cOCO1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)OCO2

Scaffold Graph/Node level:
C1CCC2OCOC2C1

Scaffold Graph level:
C1CCC2CCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Benzodioxoles

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP-Likeness score: 0.884

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Chemical structure download