Summary

IMPPAT Phytochemical identifier: IMPHY006164

Phytochemical name: Bavachalcone

Synonymous chemical names:
bavachalcone, broussochalcone b

External chemical identifiers:
CID:6450879, ChEMBL:CHEMBL464428, ZINC:ZINC000005854640, SureChEMBL:SCHEMBL1576619, MolPort-006-668-477

---

Chemical structure information

SMILES:
CC(=CCc1cc(C(=O)/C=C/c2ccc(cc2)O)c(cc1O)O)C

InChI:
InChI=1S/C20H20O4/c1-13(2)3-7-15-11-17(20(24)12-19(15)23)18(22)10-6-14-4-8-16(21)9-5-14/h3-6,8-12,21,23-24H,7H2,1-2H3/b10-6+

InChIKey:
BLZGPHNVMRXDCB-UXBLZVDNSA-N

DeepSMILES:
CC=CCcccC=O)/C=C/cccccc6))O))))))))ccc6O)))O)))))))C

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

---

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: 1.402

---

Chemical structure download