Summary

IMPPAT Phytochemical identifier: IMPHY004061

Phytochemical name: Menisperine

Synonymous chemical names:
menispermine

External chemical identifiers:
CID:30358, ChEMBL:CHEMBL175775

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Chemical structure information

SMILES:
COc1ccc2c(-c3c(OC)c(OC)cc4c3C(C2)[N+](C)(C)CC4)c1O

InChI:
InChI=1S/C21H25NO4/c1-22(2)9-8-13-11-16(25-4)21(26-5)19-17(13)14(22)10-12-6-7-15(24-3)20(23)18(12)19/h6-7,11,14H,8-10H2,1-5H3/p+1

InChIKey:
XQINTCORIZHGFD-UHFFFAOYSA-O

DeepSMILES:
COccccc-ccOC))cOC))ccc6CC%10)[N+]C)C)CC6))))))))))c6O

Functional groups:
C[N+](C)(C)C, cO, 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: 1.935

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Chemical structure download