Summary

IMPPAT Phytochemical identifier: IMPHY014080

Phytochemical name: 1-(2-Hydroxy-4-methoxyphenyl)-3-(4-methoxyphenyl)-2-propen-1-one

Synonymous chemical names:
2'-hydroxy-4,4'-dimethoxychalcone

External chemical identifiers:
CID:5357488, ChEMBL:CHEMBL229907, ZINC:ZINC000004252588, SureChEMBL:SCHEMBL634186, MolPort-000-640-615

---

Chemical structure information

SMILES:
COc1ccc(cc1)/C=C/C(=O)c1ccc(cc1O)OC

InChI:
InChI=1S/C17H16O4/c1-20-13-6-3-12(4-7-13)5-10-16(18)15-9-8-14(21-2)11-17(15)19/h3-11,19H,1-2H3/b10-5+

InChIKey:
OAAPAFSEMHJNTF-BJMVGYQFSA-N

DeepSMILES:
COcccccc6))/C=C/C=O)cccccc6O)))OC

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

---

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

---

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: 0.322

---

Chemical structure download