Summary

IMPPAT Phytochemical identifier: IMPHY002019

Phytochemical name: Acronylin

Synonymous chemical names:
acronylin

External chemical identifiers:
CID:15558323, ChEMBL:CHEMBL4584822, ZINC:ZINC000014819095

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Chemical structure information

SMILES:
COc1c(CC=C(C)C)c(O)cc(c1C(=O)C)O

InChI:
InChI=1S/C14H18O4/c1-8(2)5-6-10-11(16)7-12(17)13(9(3)15)14(10)18-4/h5,7,16-17H,6H2,1-4H3

InChIKey:
NYKKDRFAWMGIIT-UHFFFAOYSA-N

DeepSMILES:
COccCC=CC)C))))cO)ccc6C=O)C)))O

Functional groups:
CC=C(C)C, 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: Prenylated,geranylated phloroglucinols

NP-Likeness score: 1.918

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Chemical structure download