Summary

IMPPAT Phytochemical identifier: IMPHY008153

Phytochemical name: Isocordoin

Synonymous chemical names:
flemistrictin a, isocordoin

External chemical identifiers:
CID:6251270, ChEMBL:CHEMBL460618, ZINC:ZINC000015114975

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Chemical structure information

SMILES:
CC(=CCc1c(O)ccc(c1O)C(=O)/C=C/c1ccccc1)C

InChI:
InChI=1S/C20H20O3/c1-14(2)8-10-16-19(22)13-11-17(20(16)23)18(21)12-9-15-6-4-3-5-7-15/h3-9,11-13,22-23H,10H2,1-2H3/b12-9+

InChIKey:
CHWWSUSAPRACBZ-FMIVXFBMSA-N

DeepSMILES:
CC=CCccO)cccc6O))C=O)/C=C/cccccc6))))))))))))))))C

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

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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: 1.27

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Chemical structure download