Summary

IMPPAT Phytochemical identifier: IMPHY012330

Phytochemical name: Aspidinol

Synonymous chemical names:
aspidinol

External chemical identifiers:
CID:122841, ChEMBL:CHEMBL214690, ChEBI:2884, FDASRS:6BW75I6CNC, SureChEMBL:SCHEMBL154937

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Chemical structure information

SMILES:
CCCC(=O)c1c(O)cc(c(c1O)C)OC

InChI:
InChI=1S/C12H16O4/c1-4-5-8(13)11-9(14)6-10(16-3)7(2)12(11)15/h6,14-15H,4-5H2,1-3H3

InChIKey:
GJRJTYFSORWKBE-UHFFFAOYSA-N

DeepSMILES:
CCCC=O)ccO)cccc6O))C))OC

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: 1.311

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Chemical structure download