Summary

IMPPAT Phytochemical identifier: IMPHY002227

Phytochemical name: N-Methylpurpuerine

Synonymous chemical names:
3-methylpurpurin

External chemical identifiers:
CID:101731567, ZINC:ZINC000095913693

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Chemical structure information

SMILES:
COc1cc2-c3c(OC)c(OC)c(c4c3[C@H](Cc2cc1OC)[N+](C)(C)CC4)OC

InChI:
InChI=1S/C23H30NO5/c1-24(2)9-8-14-19-16(24)10-13-11-17(25-3)18(26-4)12-15(13)20(19)22(28-6)23(29-7)21(14)27-5/h11-12,16H,8-10H2,1-7H3/q+1/t16-/m0/s1

InChIKey:
UKCPFYZTMTVAHY-INIZCTEOSA-N

DeepSMILES:
COccc-ccOC))cOC))ccc6[C@H]Cc%10cc%14OC))))))[N+]C)C)CC6))))))OC

Functional groups:
C[N+](C)(C)C, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CC1[NH2+]CCc3cccc-2c31

Scaffold Graph/Node level:
C1CCC2C(C1)CC1NCCC3CCCC2C31

Scaffold Graph level:
C1CCC2C(C1)CC1CCCC3CCCC2C31

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Aporphines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Isoquinoline alkaloids, Aporphine alkaloids

NP-Likeness score: 1.732

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Chemical structure download