Summary

IMPPAT Phytochemical identifier: IMPHY004403

Phytochemical name: Neobavachalcone

Synonymous chemical names:
neobavachalcone

External chemical identifiers:
CID:5320052, SureChEMBL:SCHEMBL16226968

---

Chemical structure information

SMILES:
O=Cc1cc(C(=O)/C=C/c2ccc(cc2)O)c(cc1OC)O

InChI:
InChI=1S/C17H14O5/c1-22-17-9-16(21)14(8-12(17)10-18)15(20)7-4-11-2-5-13(19)6-3-11/h2-10,19,21H,1H3/b7-4+

InChIKey:
CMPZYNFZRHFABH-QPJJXVBHSA-N

DeepSMILES:
O=CcccC=O)/C=C/cccccc6))O))))))))ccc6OC))))O

Functional groups:
c/C=C/C(c)=O, cC=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: 0.769

---

Chemical structure download