Summary

IMPPAT Phytochemical identifier: IMPHY012685

Phytochemical name: N-Methylnandigerine

Synonymous chemical names:
nandigerine, n-methyl

External chemical identifiers:
CID:3083908, ChEMBL:CHEMBL3194830

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Chemical structure information

SMILES:
COc1c(O)ccc2c1-c1c3OCOc3cc3c1C(C2)N(C)CC3

InChI:
InChI=1S/C19H19NO4/c1-20-6-5-11-8-14-19(24-9-23-14)17-15(11)12(20)7-10-3-4-13(21)18(22-2)16(10)17/h3-4,8,12,21H,5-7,9H2,1-2H3

InChIKey:
WOIZHRXESCUSGM-UHFFFAOYSA-N

DeepSMILES:
COccO)cccc6-ccOCOc5ccc9CC%13)NC)CC6

Functional groups:
CN(C)C, c1cOCO1, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CC1NCCc3cc4c(c-2c31)OCO4

Scaffold Graph/Node level:
C1CCC2C(C1)CC1NCCC3CC4OCOC4C2C31

Scaffold Graph level:
C1CCC2C(C1)CC1CCCC3CC4CCCC4C2C13

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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: Aporphine alkaloids, Isoquinoline alkaloids

NP-Likeness score: 1.968

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Chemical structure download