Summary

IMPPAT Phytochemical identifier: IMPHY015041

Phytochemical name: (+)-Eudesmin

Synonymous chemical names:
pinoresinol dimethyl ether

External chemical identifiers:
CID:73117, ChEMBL:CHEMBL519099, ChEBI:23, ZINC:ZINC000001668160, FDASRS:3TPV0HJ9B0, SureChEMBL:SCHEMBL12427086, MolPort-002-507-449

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Chemical structure information

SMILES:
COc1cc(ccc1OC)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1ccc(c(c1)OC)OC

InChI:
InChI=1S/C22H26O6/c1-23-17-7-5-13(9-19(17)25-3)21-15-11-28-22(16(15)12-27-21)14-6-8-18(24-2)20(10-14)26-4/h5-10,15-16,21-22H,11-12H2,1-4H3/t15-,16-,21+,22+/m0/s1

InChIKey:
PEUUVVGQIVMSAW-RZTYQLBFSA-N

DeepSMILES:
COcccccc6OC)))))[C@H]OC[C@H][C@@H]5CO[C@@H]5cccccc6)OC)))OC

Functional groups:
COC, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(C2OCC3C(c4ccccc4)OCC23)cc1

Scaffold Graph/Node level:
C1CCC(C2OCC3C2COC3C2CCCCC2)CC1

Scaffold Graph level:
C1CCC(C2CCC3C(C4CCCCC4)CCC23)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lignans, neolignans and related compounds

ClassyFire Class: Furanoid lignans

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Lignans

NP Classifier Class: Furofuranoid lignans

NP-Likeness score: 0.653

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Chemical structure download