Summary

IMPPAT Phytochemical identifier: IMPHY013364

Phytochemical name: Flemiwallichin B

Synonymous chemical names:
flemiwallichin b

External chemical identifiers:
CID:42607588

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Chemical structure information

SMILES:
CC(=CCCC1(C)C=Cc2c(O1)cc(c(c2O)C(=O)/C=C/c1cc(O)ccc1O)O)C

InChI:
InChI=1S/C25H26O6/c1-15(2)5-4-11-25(3)12-10-18-22(31-25)14-21(29)23(24(18)30)20(28)8-6-16-13-17(26)7-9-19(16)27/h5-10,12-14,26-27,29-30H,4,11H2,1-3H3/b8-6+

InChIKey:
XCEZBQHYBPOJIV-SOFGYWHQSA-N

DeepSMILES:
CC=CCCCC)C=CccO6)cccc6O))C=O)/C=C/cccO)ccc6O)))))))))))O)))))))))))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: 2.566

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Chemical structure download