Summary

IMPPAT Phytochemical identifier: IMPHY004442

Phytochemical name: Harmalol

Synonymous chemical names:
harmalol, harmolol

External chemical identifiers:
CID:5353656

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Chemical structure information

SMILES:
O=C1C=Cc2c(=C1)[nH]c1=C(C)NCCc21

InChI:
InChI=1S/C12H12N2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12/h2-3,6,13-14H,4-5H2,1H3

InChIKey:
CRQDWQWZCNKKAC-UHFFFAOYSA-N

DeepSMILES:
O=CC=Ccc=C6)[nH]c=CC)NCCc96

Functional groups:
CNC, cC=CC(C)=O, c[nH]c

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1C=Cc2c3c([nH]c2=C1)=CNCC3

Scaffold Graph/Node level:
OC1CCC2C(C1)NC1CNCCC12

Scaffold Graph level:
CC1CCC2C(C1)CC1CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Alkaloids and derivatives

ClassyFire Class: Harmala alkaloids

NP Classifier Biosynthetic pathway: Alkaloids

NP-Likeness score: 1.952

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Chemical structure download