Summary

IMPPAT Phytochemical identifier: IMPHY004147

Phytochemical name: Isoyatein

Synonymous chemical names:
(-)-isoyatein, isoyatein

External chemical identifiers:
CID:10787153, ChEBI:175196, ZINC:ZINC000014646780

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Chemical structure information

SMILES:
COc1cc(C[C@H]2COC(=O)[C@@H]2Cc2ccc3c(c2)OCO3)cc(c1OC)OC

InChI:
InChI=1S/C22H24O7/c1-24-19-9-14(10-20(25-2)21(19)26-3)6-15-11-27-22(23)16(15)7-13-4-5-17-18(8-13)29-12-28-17/h4-5,8-10,15-16H,6-7,11-12H2,1-3H3/t15-,16+/m0/s1

InChIKey:
HHRGVAZECZEYPH-JKSUJKDBSA-N

DeepSMILES:
COcccC[C@H]COC=O)[C@@H]5Ccccccc6)OCO5)))))))))))))))ccc6OC)))OC

Functional groups:
COC(C)=O, c1cOCO1, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OCC(Cc2ccccc2)C1Cc1ccc2c(c1)OCO2

Scaffold Graph/Node level:
OC1OCC(CC2CCCCC2)C1CC1CCC2OCOC2C1

Scaffold Graph level:
CC1CCC(CC2CCCCC2)C1CC1CCC2CCCC2C1

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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: 1.177

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Chemical structure download