Summary

IMPPAT Phytochemical identifier: IMPHY008615

Phytochemical name: Magnocurarine

Synonymous chemical names:
magnocurarine

External chemical identifiers:
CID:53266, ChEMBL:CHEMBL1187634, ChEBI:80846, MolPort-044-727-553

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Chemical structure information

SMILES:
COc1cc2CC[N+]([C@@H](c2cc1O)Cc1ccc(cc1)O)(C)C

InChI:
InChI=1S/C19H23NO3/c1-20(2)9-8-14-11-19(23-3)18(22)12-16(14)17(20)10-13-4-6-15(21)7-5-13/h4-7,11-12,17H,8-10H2,1-3H3,(H-,21,22)/p+1/t17-/m1/s1

InChIKey:
CLWOXNLVWMXBRD-QGZVFWFLSA-O

DeepSMILES:
COcccCC[N+][C@@H]c6cc%10O))))Ccccccc6))O)))))))C)C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(CC2[NH2+]CCc3ccccc32)cc1

Scaffold Graph/Node level:
C1CCC(CC2NCCC3CCCCC32)CC1

Scaffold Graph level:
C1CCC(CC2CCCC3CCCCC32)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Isoquinolines and derivatives

ClassyFire Subclass: Benzylisoquinolines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Isoquinoline alkaloids

NP-Likeness score: 1.661

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Chemical structure download