Summary

IMPPAT Phytochemical identifier: IMPHY005135

Phytochemical name: Acetosyringone

Synonymous chemical names:
acetosyringone

External chemical identifiers:
CID:17198, ChEMBL:CHEMBL224146, ChEBI:2404, ZINC:ZINC000000156899, FDASRS:866P45Y84S, SureChEMBL:SCHEMBL15511, MolPort-001-759-184

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Chemical structure information

SMILES:
COc1cc(cc(c1O)OC)C(=O)C

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

InChIKey:
OJOBTAOGJIWAGB-UHFFFAOYSA-N

DeepSMILES:
COcccccc6O))OC))))C=O)C

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: Shikimates and Phenylpropanoids

NP-Likeness score: 0.473

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Chemical structure download