Summary

IMPPAT Phytochemical identifier: IMPHY001825

Phytochemical name: 1,3-Benzodioxole-5-carboxylic acid, 6-(2-(dimethylamino)ethyl)-

Synonymous chemical names:
fumariflorine

External chemical identifiers:
CID:156979, ZINC:ZINC000005957983

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Chemical structure information

SMILES:
CN(CCc1cc2OCOc2cc1C(=O)O)C

InChI:
InChI=1S/C12H15NO4/c1-13(2)4-3-8-5-10-11(17-7-16-10)6-9(8)12(14)15/h5-6H,3-4,7H2,1-2H3,(H,14,15)

InChIKey:
BOZYJTCKDCTZDN-UHFFFAOYSA-N

DeepSMILES:
CNCCcccOCOc5cc9C=O)O)))))))))))))C

Functional groups:
CN(C)C, c1cOCO1, cC(=O)O

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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: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Amarylidaceae alkaloids

NP-Likeness score: 0.181

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Chemical structure download