Summary

IMPPAT Phytochemical identifier: IMPHY006266

Phytochemical name: Guineensine

Synonymous chemical names:
(e, e, e)-13-(1,3-benzodioxol-5-yl)-n-(2-methylpropyl)-2,4,12-tridecatrienamide, guineensine

External chemical identifiers:
CID:6442405, ChEMBL:CHEMBL404184, ZINC:ZINC000013838499, FDASRS:7DK8DMU9JX, SureChEMBL:SCHEMBL11309623, MolPort-006-668-471

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Chemical structure information

SMILES:
CC(CNC(=O)/C=C/C=C/CCCCCC/C=C/c1ccc2c(c1)OCO2)C

InChI:
InChI=1S/C24H33NO3/c1-20(2)18-25-24(26)14-12-10-8-6-4-3-5-7-9-11-13-21-15-16-22-23(17-21)28-19-27-22/h8,10-17,20H,3-7,9,18-19H2,1-2H3,(H,25,26)/b10-8+,13-11+,14-12+

InChIKey:
FPMPOFBEYSSYDQ-AUVZEZIHSA-N

DeepSMILES:
CCCNC=O)/C=C/C=C/CCCCCC/C=C/cccccc6)OCO5)))))))))))))))))))))))C

Functional groups:
C/C=C/C=C/C(=O)NC, c/C=C/C, 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-Likeness score: 0.805

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Chemical structure download