Summary

IMPPAT Phytochemical identifier: IMPHY010650

Phytochemical name: Harmalanine

Synonymous chemical names:
harmalanine

Chemical structure information

SMILES:
COc1ccc2c(c1)[nH]c1-c3cccc(=O)n3CCc21

InChI:
InChI=1S/C16H14N2O2/c1-20-10-5-6-11-12-7-8-18-14(3-2-4-15(18)19)16(12)17-13(11)9-10/h2-6,9,17H,7-8H2,1H3

InChIKey:
OJVCXVGFRRZMRP-UHFFFAOYSA-N

DeepSMILES:
COcccccc6)[nH]c-ccccc=O)n6CCc%13%10

Functional groups:
c=O, cOC, c[nH]c, cn(c)C

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cccc2n1CCc1c-2[nH]c2ccccc12

Scaffold Graph/Node level:
OC1CCCC2C3NC4CCCCC4C3CCN12

Scaffold Graph level:
CC1CCCC2C1CCC1C3CCCCC3CC21

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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: Corynanthe type

NP-Likeness score: -0.144

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Chemical structure download