Summary

IMPPAT Phytochemical identifier: IMPHY008567

Phytochemical name: Flemiwallichin C

Synonymous chemical names:
flemiwallichin c

External chemical identifiers:
CID:42607587, ZINC:ZINC000015216766

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Chemical structure information

SMILES:
COc1cc(O)c(c(c1C(=O)/C=C/c1cc(O)ccc1O)O)C/C=C(/CCC=C(C)C)C

InChI:
InChI=1S/C26H30O6/c1-16(2)6-5-7-17(3)8-11-20-23(30)15-24(32-4)25(26(20)31)22(29)12-9-18-14-19(27)10-13-21(18)28/h6,8-10,12-15,27-28,30-31H,5,7,11H2,1-4H3/b12-9+,17-8+

InChIKey:
RTZDSYGSULAQPX-GMBHSJTJSA-N

DeepSMILES:
COcccO)ccc6C=O)/C=C/cccO)ccc6O)))))))))))O))C/C=C/CCC=CC)C)))))C

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)c1ccccc1

Scaffold Graph/Node level:
OC(CCC1CCCCC1)C1CCCCC1

Scaffold Graph level:
CC(CCC1CCCCC1)C1CCCCC1

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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: 1.864

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Chemical structure download