Summary

IMPPAT Phytochemical identifier: IMPHY015811

Phytochemical name: Melatonin

Synonymous chemical names:
melatonin

External chemical identifiers:
CID:896, ChEMBL:CHEMBL45, ChEBI:16796, ZINC:ZINC000000057060, FDASRS:JL5DK93RCL, SureChEMBL:SCHEMBL19018, MolPort-000-737-883

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Chemical structure information

SMILES:
COc1ccc2c(c1)c(CCNC(=O)C)c[nH]2

InChI:
InChI=1S/C13H16N2O2/c1-9(16)14-6-5-10-8-15-13-4-3-11(17-2)7-12(10)13/h3-4,7-8,15H,5-6H2,1-2H3,(H,14,16)

InChIKey:
DRLFMBDRBRZALE-UHFFFAOYSA-N

DeepSMILES:
COcccccc6)cCCNC=O)C)))))c[nH]5

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2[nH]ccc2c1

Scaffold Graph/Node level:
C1CCC2NCCC2C1

Scaffold Graph level:
C1CCC2CCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Indoles and derivatives

ClassyFire Subclass: Indoles

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tryptophan alkaloids

NP Classifier Class: Simple indole alkaloids

NP-Likeness score: -0.519

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Chemical structure download