Summary

IMPPAT Phytochemical identifier: IMPHY003344

Phytochemical name: Harmalacidine

Synonymous chemical names:
harmalacidine

External chemical identifiers:
CID:179484, ChEMBL:CHEMBL4059776, SureChEMBL:SCHEMBL1520427

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Chemical structure information

SMILES:
COc1ccc2c(c1)[nH]c1c2CCNC1=O

InChI:
InChI=1S/C12H12N2O2/c1-16-7-2-3-8-9-4-5-13-12(15)11(9)14-10(8)6-7/h2-3,6,14H,4-5H2,1H3,(H,13,15)

InChIKey:
MWEGNYFSTKOOSD-UHFFFAOYSA-N

DeepSMILES:
COcccccc6)[nH]cc5CCNC6=O

Functional groups:
cC(=O)NC, cOC, c[nH]c

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1NCCc2c1[nH]c1ccccc21

Scaffold Graph/Node level:
OC1NCCC2C3CCCCC3NC12

Scaffold Graph level:
CC1CCCC2C1CC1CCCCC12

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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: 0.517

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Chemical structure download