Summary

IMPPAT Phytochemical identifier: IMPHY007615

Phytochemical name: Allylpyrocatechol diacetate

Synonymous chemical names:
allylpyrocatechol diacetate

External chemical identifiers:
CID:46700759, SureChEMBL:SCHEMBL7857061

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Chemical structure information

SMILES:
C=CCc1cccc(c1OC(=O)C)OC(=O)C

InChI:
InChI=1S/C13H14O4/c1-4-6-11-7-5-8-12(16-9(2)14)13(11)17-10(3)15/h4-5,7-8H,1,6H2,2-3H3

InChIKey:
TZLTUMDXQSXWJG-UHFFFAOYSA-N

DeepSMILES:
C=CCcccccc6OC=O)C))))OC=O)C

Functional groups:
C=CC, cOC(C)=O

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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: Phenol esters

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Phenylpropanoids (C6-C3)

NP Classifier Class: Cinnamic acids and derivatives

NP-Likeness score: 0.626

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Chemical structure download