Summary

IMPPAT Phytochemical identifier: IMPHY008971

Phytochemical name: Xanthoxylin

Synonymous chemical names:
brevifolin, phloracetophenone dimethylether, xanthoxylin, xanthoxylin(2-hydroxy-4,6-dimethoxyacetophenone), xanthoxyline

External chemical identifiers:
CID:66654, ChEMBL:CHEMBL450288, ChEBI:10070, ZINC:ZINC000000157077, FDASRS:Z8RSY5TZPA, SureChEMBL:SCHEMBL44708, MolPort-001-762-282

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Chemical structure information

SMILES:
COc1cc(OC)cc(c1C(=O)C)O

InChI:
InChI=1S/C10H12O4/c1-6(11)10-8(12)4-7(13-2)5-9(10)14-3/h4-5,12H,1-3H3

InChIKey:
FBUBVLUPUDBFME-UHFFFAOYSA-N

DeepSMILES:
COcccOC))ccc6C=O)C)))O

Functional groups:
cC(C)=O, cO, 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: Organic oxygen compounds

ClassyFire Class: Organooxygen compounds

ClassyFire Subclass: Carbonyl compounds

NP Classifier Biosynthetic pathway: Polyketides

NP Classifier Superclass: Phloroglucinols

NP Classifier Class: Acyl phloroglucinols

NP-Likeness score: 0.762

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Chemical structure download