Summary

IMPPAT Phytochemical identifier: IMPHY000289

Phytochemical name: Retrofractamide A

Synonymous chemical names:
retrofractamide a

External chemical identifiers:
CID:11012859, ChEMBL:CHEMBL255152, ChEBI:168909, ZINC:ZINC000013838503, SureChEMBL:SCHEMBL14025730

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Chemical structure information

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

InChI:
InChI=1S/C20H25NO3/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/h4,6-13,16H,3,5,14-15H2,1-2H3,(H,21,22)/b6-4+,9-7+,10-8+

InChIKey:
BPSWISYORIWKCT-FCGWLDPVSA-N

DeepSMILES:
CCCNC=O)/C=C/C=C/CC/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 Classifier Biosynthetic pathway: Polyketides

NP-Likeness score: 0.844

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Chemical structure download