Summary

IMPPAT Phytochemical identifier: IMPHY008569

Phytochemical name: Flemingin B

Synonymous chemical names:
flemingin b

External chemical identifiers:
CID:15559271, ChEMBL:CHEMBL3338397

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Chemical structure information

SMILES:
CC(=CCCC1(C)C=Cc2c(O1)c(O)cc(c2O)C(=O)/C=C/c1c(O)cccc1O)C

InChI:
InChI=1S/C25H26O6/c1-15(2)6-5-12-25(3)13-11-17-23(30)18(14-22(29)24(17)31-25)21(28)10-9-16-19(26)7-4-8-20(16)27/h4,6-11,13-14,26-27,29-30H,5,12H2,1-3H3/b10-9+

InChIKey:
RRCBHPASTAOOLL-MDZDMXLPSA-N

DeepSMILES:
CC=CCCCC)C=CccO6)cO)ccc6O))C=O)/C=C/ccO)cccc6O)))))))))))))))))))))C

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: 2.286

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Chemical structure download