Summary

IMPPAT Phytochemical identifier: IMPHY008199

Phytochemical name: boesenbergin A

Synonymous chemical names:
boesenbergin a

External chemical identifiers:
CID:6313827, ChEMBL:CHEMBL442440

---

Chemical structure information

SMILES:
COc1cc(O)c(c2c1C=CC(O2)(C)CCC=C(C)C)C(=O)/C=C/c1ccccc1

InChI:
InChI=1S/C26H28O4/c1-18(2)9-8-15-26(3)16-14-20-23(29-4)17-22(28)24(25(20)30-26)21(27)13-12-19-10-6-5-7-11-19/h5-7,9-14,16-17,28H,8,15H2,1-4H3/b13-12+

InChIKey:
CTWSWRSNFKNYMF-OUKQBFOZSA-N

DeepSMILES:
COcccO)ccc6C=CCO6)C)CCC=CC)C))))))))))C=O)/C=C/cccccc6

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

---

Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)c1cccc2c1OCC=C2

Scaffold Graph/Node level:
OC(CCC1CCCCC1)C1CCCC2CCCOC21

Scaffold Graph level:
CC(CCC1CCCCC1)C1CCCC2CCCCC21

---

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: 2.394

---

Chemical structure download