Summary

IMPPAT Phytochemical identifier: IMPHY004717

Phytochemical name: Butein

Synonymous chemical names:
butein

External chemical identifiers:
CID:5281222, ChEMBL:CHEMBL128000, ChEBI:3237, ZINC:ZINC000012428433, FDASRS:4WVS5M0LGF, SureChEMBL:SCHEMBL139243, MolPort-006-111-425

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Chemical structure information

SMILES:
Oc1ccc(c(c1)O)C(=O)/C=C/c1ccc(c(c1)O)O

InChI:
InChI=1S/C15H12O5/c16-10-3-4-11(14(19)8-10)12(17)5-1-9-2-6-13(18)15(20)7-9/h1-8,16,18-20H/b5-1+

InChIKey:
AYMYWHCQALZEGT-ORCRQEGFSA-N

DeepSMILES:
Occcccc6)O))C=O)/C=C/cccccc6)O))O

Functional groups:
c/C=C/C(c)=O, cO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)c1ccccc1

Scaffold Graph/Node level:
OC(CCC1CCCCC1)C1CCCCC1

Scaffold Graph level:
CC(CCC1CCCCC1)C1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Linear 1,3-diarylpropanoids

ClassyFire Subclass: Chalcones and dihydrochalcones

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Chalcones

NP-Likeness score: 0.956

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Chemical structure download