Summary

IMPPAT Phytochemical identifier: IMPHY003044

Phytochemical name: 2'-Hydroxy-5'-prenyl-4,4'-dimethoxychalcone

Synonymous chemical names:
4-o-methylbavachalcone

External chemical identifiers:
CID:42607530, ChEBI:85123, ZINC:ZINC000059772640

---

Chemical structure information

SMILES:
COc1cc(O)c(cc1CC=C(C)C)C(=O)/C=C/c1ccc(cc1)OC

InChI:
InChI=1S/C22H24O4/c1-15(2)5-9-17-13-19(21(24)14-22(17)26-4)20(23)12-8-16-6-10-18(25-3)11-7-16/h5-8,10-14,24H,9H2,1-4H3/b12-8+

InChIKey:
GCEGUTHXMYHGKF-XYOKQWHBSA-N

DeepSMILES:
COcccO)ccc6CC=CC)C))))))C=O)/C=C/cccccc6))OC

Functional groups:
CC=C(C)C, 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: 1.025

---

Chemical structure download