Summary

IMPPAT Phytochemical identifier: IMPHY002969

Phytochemical name: Retrofractamide C

Synonymous chemical names:
retrofractamide c

External chemical identifiers:
CID:25255091, ChEMBL:CHEMBL271630, ChEBI:174438, ZINC:ZINC000014685590

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Chemical structure information

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

InChI:
InChI=1S/C20H27NO3/c1-16(2)14-21-20(22)10-8-6-4-3-5-7-9-17-11-12-18-19(13-17)24-15-23-18/h7-13,16H,3-6,14-15H2,1-2H3,(H,21,22)/b9-7+,10-8+

InChIKey:
PAXQNYHJDFKFEU-FIFLTTCUSA-N

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

Functional groups:
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: 0.594

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Chemical structure download