Summary

IMPPAT Phytochemical identifier: IMPHY004700

Phytochemical name: Broussoflavan A

Synonymous chemical names:
broussoflavan a

External chemical identifiers:
CID:44257178, ChEMBL:CHEMBL466162

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Chemical structure information

SMILES:
CC(=CCc1c(cc2c(c1O)OC(C(C2O)O)(C)C)[C@@H]1CCc2c(O1)cc(cc2)O)C

InChI:
InChI=1S/C25H30O6/c1-13(2)5-9-16-17(19-10-7-14-6-8-15(26)11-20(14)30-19)12-18-22(28)24(29)25(3,4)31-23(18)21(16)27/h5-6,8,11-12,19,22,24,26-29H,7,9-10H2,1-4H3/t19-,22?,24?/m0/s1

InChIKey:
YJRPYTOREHMPPM-HRRASNIPSA-N

DeepSMILES:
CC=CCcccccc6O))OCCC6O))O))C)C))))))[C@@H]CCccO6)cccc6))O))))))))))))C

Functional groups:
CC=C(C)C, CO, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc2c(c1)CCC(c1ccc3c(c1)CCCO3)O2

Scaffold Graph/Node level:
C1COC2CCC(C3CCC4CCCCC4O3)CC2C1

Scaffold Graph level:
C1CCC2CC(C3CCC4CCCCC4C3)CCC2C1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Flavans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Isoflavonoids

NP-Likeness score: 2.572

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Chemical structure download