Summary

IMPPAT Phytochemical identifier: IMPHY012177

Phytochemical name: Carnegine

Synonymous chemical names:
carnegine

External chemical identifiers:
CID:22646, FDASRS:EOW70A27WK, SureChEMBL:SCHEMBL1760713

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Chemical structure information

SMILES:
COc1cc2c(cc1OC)CCN(C2C)C

InChI:
InChI=1S/C13H19NO2/c1-9-11-8-13(16-4)12(15-3)7-10(11)5-6-14(9)2/h7-9H,5-6H2,1-4H3

InChIKey:
HRSIPKSSEVRSPG-UHFFFAOYSA-N

DeepSMILES:
COcccccc6OC))))CCNC6C))C

Functional groups:
CN(C)C, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CCNC2

Scaffold Graph/Node level:
C1CCC2CNCCC2C1

Scaffold Graph level:
C1CCC2CCCCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Organoheterocyclic compounds

ClassyFire Class: Tetrahydroisoquinolines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Aporphine alkaloids, Isoquinoline alkaloids, Tetrahydroisoquinoline alkaloids

NP-Likeness score: 0.722

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Chemical structure download