Summary

IMPPAT Phytochemical identifier: IMPHY001821

Phytochemical name: Aurentiacin

Synonymous chemical names:
2'-hydroxy-4',6'-dimethoxy-3'-methylchalcone, aurentiacin

External chemical identifiers:
CID:11472044, ZINC:ZINC000014814704

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Chemical structure information

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

InChI:
InChI=1S/C18H18O4/c1-12-15(21-2)11-16(22-3)17(18(12)20)14(19)10-9-13-7-5-4-6-8-13/h4-11,20H,1-3H3/b10-9+

InChIKey:
KHJPPYCLBALJRR-MDZDMXLPSA-N

DeepSMILES:
COcccOC))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: 0.767

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Chemical structure download