Summary

IMPPAT Phytochemical identifier: IMPHY001919

Phytochemical name: Stercurensin

Synonymous chemical names:
2',4'-dihydroxy-6'-methoxy-3'-methylchalcone, stercurensin

External chemical identifiers:
CID:11778601, ChEMBL:CHEMBL1271362, ChEBI:70659, ZINC:ZINC000014814702, SureChEMBL:SCHEMBL662966

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Chemical structure information

SMILES:
COc1cc(O)c(c(c1C(=O)/C=C/c1ccccc1)O)C

InChI:
InChI=1S/C17H16O4/c1-11-14(19)10-15(21-2)16(17(11)20)13(18)9-8-12-6-4-3-5-7-12/h3-10,19-20H,1-2H3/b9-8+

InChIKey:
JUZVHLGKYJTCKP-CMDGGOBGSA-N

DeepSMILES:
COcccO)ccc6C=O)/C=C/cccccc6))))))))))O))C

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

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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: 1.026

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Chemical structure download