Summary

IMPPAT Phytochemical identifier: IMPHY007425

Phytochemical name: Butin

Synonymous chemical names:
7,3',4'-trihydroxyflavanone, butin

External chemical identifiers:
CID:92775, ChEMBL:CHEMBL451168, ChEBI:27725, ZINC:ZINC000004098238, FDASRS:S23T8BI9DD, SureChEMBL:SCHEMBL68554, MolPort-039-338-317

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Chemical structure information

SMILES:
Oc1ccc2c(c1)O[C@@H](CC2=O)c1ccc(c(c1)O)O

InChI:
InChI=1S/C15H12O5/c16-9-2-3-10-12(18)7-14(20-15(10)6-9)8-1-4-11(17)13(19)5-8/h1-6,14,16-17,19H,7H2/t14-/m0/s1

InChIKey:
MJBPUQUGJNAPAZ-AWEZNQCLSA-N

DeepSMILES:
Occcccc6)O[C@@H]CC6=O)))cccccc6)O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC(c2ccccc2)Oc2ccccc21

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2CCCCC12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Flavans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavanones

NP-Likeness score: 1.632

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Chemical structure download