Summary

IMPPAT Phytochemical identifier: IMPHY007848

Phytochemical name: Damascenine

Synonymous chemical names:
damascenine

External chemical identifiers:
CID:21368, ChEBI:4311, ZINC:ZINC000000900009, FDASRS:2TU4DLG5R3, SureChEMBL:SCHEMBL2684575

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Chemical structure information

SMILES:
COC(=O)c1cccc(c1NC)OC

InChI:
InChI=1S/C10H13NO3/c1-11-9-7(10(12)14-3)5-4-6-8(9)13-2/h4-6,11H,1-3H3

InChIKey:
ZRWJIZYZTLTXJI-UHFFFAOYSA-N

DeepSMILES:
COC=O)cccccc6NC)))OC

Functional groups:
cC(=O)OC, cNC, 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 Classifier Superclass: Anthranilic acid alkaloids

NP Classifier Class: Anthranillic acid derivatives

NP-Likeness score: -0.251

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Chemical structure download