Summary

IMPPAT Phytochemical identifier: IMPHY008617

Phytochemical name: Macarpine

Synonymous chemical names:
macarpine

External chemical identifiers:
CID:440929, ChEBI:17101

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Chemical structure information

SMILES:
COc1cc2c3c(OC)cc4c(c3c[n+](c2c2c1cc1OCOc1c2)C)OCO4

InChI:
InChI=1S/C22H18NO6/c1-23-8-14-20(18(25-3)7-19-22(14)29-10-28-19)13-6-15(24-2)11-4-16-17(27-9-26-16)5-12(11)21(13)23/h4-8H,9-10H2,1-3H3/q+1

InChIKey:
SBVRPBAVNZNLKX-UHFFFAOYSA-N

DeepSMILES:
COcccccOC))cccc6c[n+]c%10cc%14ccOCOc5c9))))))))))C))))OCO5

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1cc2c(c[nH+]c3c4cc5c(cc4ccc23)OCO5)c2c1OCO2

Scaffold Graph/Node level:
C1OC2CC3CCC4C5CCC6OCOC6C5CNC4C3CC2O1

Scaffold Graph level:
C1CC2CC3CCC4C(CCC5C6CCCC6CCC54)C3CC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Benzophenanthridine alkaloids

ClassyFire Subclass: Quaternary benzophenanthridine alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Isoquinoline alkaloids

NP-Likeness score: 1.129

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Chemical structure download