Summary

IMPPAT Phytochemical identifier: IMPHY008301

Phytochemical name: Hesperaline

Synonymous chemical names:
hesperaline

External chemical identifiers:
CID:12310433, ChEBI:174538, ZINC:ZINC000013387626

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Chemical structure information

SMILES:
COc1cc(ccc1OC)C(=O)OCC[N+](C)(C)C

InChI:
InChI=1S/C14H22NO4/c1-15(2,3)8-9-19-14(16)11-6-7-12(17-4)13(10-11)18-5/h6-7,10H,8-9H2,1-5H3/q+1

InChIKey:
IXSHJXHXZYUCPK-UHFFFAOYSA-N

DeepSMILES:
COcccccc6OC)))))C=O)OCC[N+]C)C)C

Functional groups:
C[N+](C)(C)C, cC(=O)OC, cOC

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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: Benzoic acids and derivatives

NP Classifier Biosynthetic pathway: Alkaloids

NP-Likeness score: 0.14

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Chemical structure download