Summary

IMPPAT Phytochemical identifier: IMPHY011815

Phytochemical name: Episyringaresinol

Synonymous chemical names:
episyringaresinol

External chemical identifiers:
CID:12309694, ChEMBL:CHEMBL4088700, ZINC:ZINC000005665087

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Chemical structure information

SMILES:
COc1cc(cc(c1O)OC)[C@@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1cc(OC)c(c(c1)OC)O

InChI:
InChI=1S/C22H26O8/c1-25-15-5-11(6-16(26-2)19(15)23)21-13-9-30-22(14(13)10-29-21)12-7-17(27-3)20(24)18(8-12)28-4/h5-8,13-14,21-24H,9-10H2,1-4H3/t13-,14-,21-,22+/m0/s1

InChIKey:
KOWMJRJXZMEZLD-GKHNXXNSSA-N

DeepSMILES:
COcccccc6O))OC))))[C@@H]OC[C@H][C@@H]5CO[C@@H]5cccOC))ccc6)OC)))O

Functional groups:
COC, cO, 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: 0.839

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Chemical structure download