Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID001946

Phytochemical name: Melatonin

Synonymous chemical names:
melatonin

External chemical identifiers:
CID:CID_896, ChEMBL:CHEMBL45, ChEBI: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:
cOC, CNC(C)=O, c[nH]c

Link to spectral information:
MSBNK-RIKEN_ReSpect-PS126305, MSBNK-Keio_Univ-KO003436, MSBNK-Keio_Univ-KO009065, MSBNK-Keio_Univ-KO009066, MSBNK-RIKEN_ReSpect-PS126301, MSBNK-RIKEN_ReSpect-PS126302, MSBNK-RIKEN_ReSpect-PS126304, MSBNK-Washington_State_Univ-BML00698, MSBNK-Washington_State_Univ-BML00707, MSBNK-Washington_State_Univ-BML00716, MSBNK-Washington_State_Univ-BML00724, MSBNK-Washington_State_Univ-BML00731, MSBNK-Washington_State_Univ-BML00738, MSBNK-Washington_State_Univ-BML81675, MSBNK-Washington_State_Univ-BML81676, MSBNK-Washington_State_Univ-BML81677, MSBNK-Washington_State_Univ-BML81678, MSBNK-Keio_Univ-KO003435, MSBNK-Keio_Univ-KO003434, MSBNK-RIKEN_ReSpect-PS126303, MSBNK-Keio_Univ-KO003432, MSBNK-ACES_SU-AS000719, MSBNK-Keio_Univ-KO003433, MSBNK-Antwerp_Univ-METOX_P100502_F638, MSBNK-Eawag-EQ01102301, MSBNK-Eawag-EQ01102302, MSBNK-Eawag-EQ01102303, MSBNK-Eawag-EQ01102304, MSBNK-Eawag-EQ01102305, MSBNK-Eawag-EQ01102306, MSBNK-ACES_SU-AS001521, MSBNK-Eawag-EQ01102308, MSBNK-Eawag-EQ01102309, MSBNK-Keio_Univ-KO001407, MSBNK-Keio_Univ-KO001408, MSBNK-Keio_Univ-KO001409, MSBNK-Keio_Univ-KO001410, MSBNK-Keio_Univ-KO001411, MSBNK-Eawag-EQ01102307

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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