Summary

IMPPAT Phytochemical identifier: IMPHY005190

Phytochemical name: Candicine

Synonymous chemical names:
candicine

External chemical identifiers:
CID:23135, ChEMBL:CHEMBL1186075, ChEBI:3350, ZINC:ZINC000000518912, SureChEMBL:SCHEMBL9561478, MolPort-002-510-871

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Chemical structure information

SMILES:
Oc1ccc(cc1)CC[N+](C)(C)C

InChI:
InChI=1S/C11H17NO/c1-12(2,3)9-8-10-4-6-11(13)7-5-10/h4-7H,8-9H2,1-3H3/p+1

InChIKey:
PTOJXIKSKSASRB-UHFFFAOYSA-O

DeepSMILES:
Occcccc6))CC[N+]C)C)C

Functional groups:
C[N+](C)(C)C, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccccc1

Scaffold Graph/Node level:
C1CCCCC1

Scaffold Graph level:
C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Benzenoids

ClassyFire Class: Benzene and substituted derivatives

ClassyFire Subclass: Phenethylamines

NP Classifier Biosynthetic pathway: Alkaloids

NP Classifier Superclass: Tyrosine alkaloids

NP Classifier Class: Phenylethylamines

NP-Likeness score: 1.082

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Chemical structure download