Summary

IMPPAT Phytochemical identifier: IMPHY006312

Phytochemical name: Moschamine

Synonymous chemical names:
n-feruloyl serotonin, n-feruloylserotonin

External chemical identifiers:
CID:5969616, ChEMBL:CHEMBL564482, ChEBI:85158, ZINC:ZINC000001587150, FDASRS:2PP8322487, SureChEMBL:SCHEMBL1809357, MolPort-039-338-449

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Chemical structure information

SMILES:
COc1cc(/C=C/C(=O)NCCc2c[nH]c3c2cc(O)cc3)ccc1O

InChI:
InChI=1S/C20H20N2O4/c1-26-19-10-13(2-6-18(19)24)3-7-20(25)21-9-8-14-12-22-17-5-4-15(23)11-16(14)17/h2-7,10-12,22-24H,8-9H2,1H3,(H,21,25)/b7-3+

InChIKey:
WGHKJYWENWLOMY-XVNBXDOJSA-N

DeepSMILES:
COccc/C=C/C=O)NCCcc[nH]cc5ccO)cc6)))))))))))))))ccc6O

Functional groups:
c/C=C/C(=O)NC, cO, cOC, c[nH]c

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)NCCc1c[nH]c2ccccc12

Scaffold Graph/Node level:
OC(CCC1CCCCC1)NCCC1CNC2CCCCC12

Scaffold Graph level:
CC(CCCC1CCC2CCCCC21)CCC1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Indoles and derivatives

ClassyFire Subclass: Tryptamines and derivatives

NP Classifier Biosynthetic pathway: Amino acids and Peptides, Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenylpropanoids (C6-C3)

NP Classifier Class: Cinnamic acid amides

NP-Likeness score: 0.323

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Chemical structure download