Summary

IMPPAT Phytochemical identifier: IMPHY007656

Phytochemical name: Avicine

Synonymous chemical names:
avicine

External chemical identifiers:
CID:356657, ZINC:ZINC000001612238, SureChEMBL:SCHEMBL13170174

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Chemical structure information

SMILES:
C[n+]1cc2cc3OCOc3cc2c2c1c1cc3OCOc3cc1cc2

InChI:
InChI=1S/C20H14NO4/c1-21-8-12-5-17-18(24-10-23-17)6-14(12)13-3-2-11-4-16-19(25-9-22-16)7-15(11)20(13)21/h2-8H,9-10H2,1H3/q+1

InChIKey:
IUMDBPMWPHHBDU-UHFFFAOYSA-N

DeepSMILES:
C[n+]ccccOCOc5cc9cc%13cccOCOc5cc9cc%13

Functional groups:
c1cOCO1, c[n+](c)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1[nH+]c2c3cc4c(cc3ccc2c2cc3c(cc12)OCO3)OCO4

Scaffold Graph/Node level:
C1OC2CC3CNC4C5CC6OCOC6CC5CCC4C3CC2O1

Scaffold Graph level:
C1CC2CC3CCC4C5CC6CCCC6CC5CCC4C3CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Quinolines and derivatives

ClassyFire Subclass: Benzoquinolines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Isoquinoline alkaloids

NP-Likeness score: 0.814

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Chemical structure download