Summary

IMPPAT Phytochemical identifier: IMPHY002649

Phytochemical name: Cyproheptadine hydrochloride

Synonymous chemical names:
kuline

External chemical identifiers:
CID:13770, ChEMBL:CHEMBL1716, ChEBI:59695, FDASRS:0S9323MCT0, SureChEMBL:SCHEMBL41842, MolPort-003-940-781

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Chemical structure information

SMILES:
CN1CCC(=C2c3ccccc3C=Cc3c2cccc3)CC1.Cl

InChI:
InChI=1S/C21H21N.ClH/c1-22-14-12-18(13-15-22)21-19-8-4-2-6-16(19)10-11-17-7-3-5-9-20(17)21;/h2-11H,12-15H2,1H3;1H

InChIKey:
ZPMVNZLARAEGHB-UHFFFAOYSA-N

DeepSMILES:
CNCCC=Ccccccc6C=Ccc%11cccc6)))))))))))))))CC6.Cl

Functional groups:
CN(C)C, Cl, cC(c)=C(C)C, cC=Cc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=Cc2ccccc2C(=C2CCNCC2)c2ccccc21

Scaffold Graph/Node level:
C1CCC2C(C1)CCC1CCCCC1C2C1CCNCC1

Scaffold Graph level:
C1CCC(C2C3CCCCC3CCC3CCCCC32)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Dibenzocycloheptenes

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Isoquinoline alkaloids

NP-Likeness score: 0.253

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Chemical structure download