Summary

IMPPAT Phytochemical identifier: IMPHY004374

Phytochemical name: Licochalcone a

Synonymous chemical names:
licochalcone a

External chemical identifiers:
CID:5318998, ChEMBL:CHEMBL139702, ChEBI:174541, ZINC:ZINC000003873123, FDASRS:JTV5467968, SureChEMBL:SCHEMBL114042, MolPort-005-945-554

---

Chemical structure information

SMILES:
C=CC(c1cc(/C=C/C(=O)c2ccc(cc2)O)c(cc1O)OC)(C)C

InChI:
InChI=1S/C21H22O4/c1-5-21(2,3)17-12-15(20(25-4)13-19(17)24)8-11-18(23)14-6-9-16(22)10-7-14/h5-13,22,24H,1H2,2-4H3/b11-8+

InChIKey:
KAZSKMJFUPEHHW-DHZHZOJOSA-N

DeepSMILES:
C=CCccc/C=C/C=O)cccccc6))O))))))))ccc6O)))OC))))))C)C

Functional groups:
C=CC, 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: 1.134

---

Chemical structure download