Summary

IMPPAT Phytochemical identifier: IMPHY000258

Phytochemical name: Broussoflavonol B

Synonymous chemical names:
broussoflavonol b

External chemical identifiers:
CID:480828, ChEMBL:CHEMBL4466409, ZINC:ZINC000014727561, MolPort-039-338-553

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Chemical structure information

SMILES:
COc1c(oc2c(c1=O)c(O)c(c(c2CC=C(C)C)O)CC=C(C)C)c1ccc(c(c1)O)O

InChI:
InChI=1S/C26H28O7/c1-13(2)6-9-16-21(29)17(10-7-14(3)4)25-20(22(16)30)23(31)26(32-5)24(33-25)15-8-11-18(27)19(28)12-15/h6-8,11-12,27-30H,9-10H2,1-5H3

InChIKey:
WKVKAWWZXXTJEH-UHFFFAOYSA-N

DeepSMILES:
COccoccc6=O))cO)ccc6CC=CC)C)))))O))CC=CC)C)))))))))cccccc6)O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=c1cc(-c2ccccc2)oc2ccccc12

Scaffold Graph/Node level:
OC1CC(C2CCCCC2)OC2CCCCC12

Scaffold Graph level:
CC1CC(C2CCCCC2)CC2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Flavones

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavonols

NP-Likeness score: 1.789

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Chemical structure download