Summary

IMPPAT Phytochemical identifier: IMPHY003975

Phytochemical name: Yatein

Synonymous chemical names:
(-)-yatein, (-)-yatein[(-)-deoxypodorhizon], (-)deoxypodorhizon, yatein

External chemical identifiers:
CID:442835, ChEMBL:CHEMBL471067, ChEBI:4553, ZINC:ZINC000001575142, SureChEMBL:SCHEMBL1037807, MolPort-035-706-087

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Chemical structure information

SMILES:
COc1cc(C[C@H]2C(=O)OC[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)7-16-15(11-27-22(16)23)6-13-4-5-17-18(8-13)29-12-28-17/h4-5,8-10,15-16H,6-7,11-12H2,1-3H3/t15-,16+/m0/s1

InChIKey:
GMLDZDDTZKXJLU-JKSUJKDBSA-N

DeepSMILES:
COcccC[C@H]C=O)OC[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(Cc2ccc3c(c2)OCO3)C1Cc1ccccc1

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: 1.177

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Chemical structure download