Summary

IMPPAT Phytochemical identifier: IMPHY002665

Phytochemical name: Harmalidine

Synonymous chemical names:
harmalidine

External chemical identifiers:
CID:13819666, ZINC:ZINC000015267437, MolPort-035-705-631

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Chemical structure information

SMILES:
COc1ccc2c(c1)n1CC(C3=NCCc2c13)(C)C

InChI:
InChI=1S/C16H18N2O/c1-16(2)9-18-13-8-10(19-3)4-5-11(13)12-6-7-17-15(16)14(12)18/h4-5,8H,6-7,9H2,1-3H3

InChIKey:
CTEKBWZEYYSNFV-UHFFFAOYSA-N

DeepSMILES:
COcccccc6)nCCC=NCCc%10c96))))))C)C

Functional groups:
cC(C)=NC, cOC, cn(c)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)c1c3n2CCC3=NCC1

Scaffold Graph/Node level:
C1CCC2C(C1)C1CCNC3CCN2C31

Scaffold Graph level:
C1CCC2C(C1)C1CCCC3CCC2C31

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Indoles and derivatives

ClassyFire Subclass: Pyridoindoles

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Carboline alkaloids

NP-Likeness score: 0.555

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Chemical structure download