Summary

IMPPAT Phytochemical identifier: IMPHY005280

Phytochemical name: boesenbergin B

Synonymous chemical names:
boesenbergin b

External chemical identifiers:
CID:23643133, ChEMBL:CHEMBL404850

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Chemical structure information

SMILES:
COc1cc2OC(C)(CCC=C(C)C)C=Cc2c(c1C(=O)/C=C/c1ccccc1)O

InChI:
InChI=1S/C26H28O4/c1-18(2)9-8-15-26(3)16-14-20-22(30-26)17-23(29-4)24(25(20)28)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:
HIFBEHOCUHYLOD-OUKQBFOZSA-N

DeepSMILES:
COcccOCC)CCC=CC)C)))))C=Cc6cc%10C=O)/C=C/cccccc6))))))))))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)c1ccc2c(c1)C=CCO2

Scaffold Graph/Node level:
OC(CCC1CCCCC1)C1CCC2OCCCC2C1

Scaffold Graph level:
CC(CCC1CCCCC1)C1CCC2CCCCC2C1

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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: 2.354

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Chemical structure download