Summary

IMPPAT Phytochemical identifier: IMPHY002170

Phytochemical name: [(13Z,14S,16S)-13-ethylidene-11-methyl-1-aza-11-azoniapentacyclo[12.3.1.02,7.08,17.011,16]octadeca-2,4,6,8(17)-tetraen-18-yl]methanol

Synonymous chemical names:
c-mavacurine

External chemical identifiers:
CID:101289829

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Chemical structure information

SMILES:
OCC1[C@H]2C[C@H]3c4n1c1ccccc1c4CC[N+]3(C/C/2=CC)C

InChI:
InChI=1S/C20H25N2O/c1-3-13-11-22(2)9-8-15-14-6-4-5-7-17(14)21-18(12-23)16(13)10-19(22)20(15)21/h3-7,16,18-19,23H,8-12H2,1-2H3/q+1/b13-3+/t16-,18?,19-,22?/m0/s1

InChIKey:
HFLUPWJGJPYITM-ILIQZIPWSA-N

DeepSMILES:
OCC[C@H]C[C@H]cn6cccccc6c9CC[N+]%13C/C/%17=CC))))C

Functional groups:
C/C=C(C)C, CO, C[N+](C)(C)C, cn(c)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C=C1C[NH+]2CCc3c4n(c5ccccc35)CC1CC42

Scaffold Graph/Node level:
CC1CN2CCC3C4CCCCC4N4CC1CC2C34

Scaffold Graph level:
CC1CC2CCC3C4CCCCC4C4CC1CC2C34

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Pleiocarpaman alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Corynanthe type

NP-Likeness score: 2.25

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Chemical structure download