Summary

IMPPAT Phytochemical identifier: IMPHY008957

Phytochemical name: Chisulactone

Synonymous chemical names:
chisulactone

Chemical structure information

SMILES:
COc1cc(ccc1OC)/C=C/1C(=O)OCC1Cc1ccc2c(c1)OCO2

InChI:
InChI=1S/C21H20O6/c1-23-17-5-3-14(9-19(17)24-2)8-16-15(11-25-21(16)22)7-13-4-6-18-20(10-13)27-12-26-18/h3-6,8-10,15H,7,11-12H2,1-2H3/b16-8-

InChIKey:
CSKOHFAJPKLSBP-PXNMLYILSA-N

DeepSMILES:
COcccccc6OC)))))/C=CC=O)OCC5Ccccccc6)OCO5

Functional groups:
c/C=C1/CCOC1=O, c1cOCO1, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OCC(Cc2ccc3c(c2)OCO3)C1=Cc1ccccc1

Scaffold Graph/Node level:
OC1OCC(CC2CCC3OCOC3C2)C1CC1CCCCC1

Scaffold Graph level:
CC1CCC(CC2CCC3CCCC3C2)C1CC1CCCCC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lignans, neolignans and related compounds

ClassyFire Class: Furanoid lignans

ClassyFire Subclass: Tetrahydrofuran lignans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Lignans

NP Classifier Class: Dibenzylbutyrolactone lignans

NP-Likeness score: 0.865

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Chemical structure download