Summary

IMPPAT Phytochemical identifier: IMPHY008293

Phytochemical name: 2,4,6-Trihydroxy-3-methyl-5-(3-methylbutanoyl)benzaldehyde

Synonymous chemical names:
grandinol

External chemical identifiers:
CID:11043217, ChEMBL:CHEMBL225347

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Chemical structure information

SMILES:
O=Cc1c(O)c(C(=O)CC(C)C)c(c(c1O)C)O

InChI:
InChI=1S/C13H16O5/c1-6(2)4-9(15)10-12(17)7(3)11(16)8(5-14)13(10)18/h5-6,16-18H,4H2,1-3H3

InChIKey:
NGJANBBWZSMYRM-UHFFFAOYSA-N

DeepSMILES:
O=CccO)cC=O)CCC)C))))ccc6O))C))O

Functional groups:
cC(C)=O, cC=O, cO

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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: 1.548

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Chemical structure download