Summary

IMPPAT Phytochemical identifier: IMPHY000660

Phytochemical name: Taxiresinol

Synonymous chemical names:
taxiresinol

External chemical identifiers:
CID:10088963, ChEMBL:CHEMBL1668114, ChEBI:70197, ZINC:ZINC000034189841

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Chemical structure information

SMILES:
OC[C@H]1[C@H](CO[C@@H]1c1ccc(c(c1)O)O)Cc1ccc(c(c1)OC)O

InChI:
InChI=1S/C19H22O6/c1-24-18-7-11(2-4-16(18)22)6-13-10-25-19(14(13)9-20)12-3-5-15(21)17(23)8-12/h2-5,7-8,13-14,19-23H,6,9-10H2,1H3/t13-,14-,19+/m0/s1

InChIKey:
SNZZAHRDXCGWEM-CKFHNAJUSA-N

DeepSMILES:
OC[C@H][C@H]CO[C@@H]5cccccc6)O))O))))))))Ccccccc6)OC)))O

Functional groups:
CO, COC, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(CC2COC(c3ccccc3)C2)cc1

Scaffold Graph/Node level:
C1CCC(CC2COC(C3CCCCC3)C2)CC1

Scaffold Graph level:
C1CCC(CC2CCC(C3CCCCC3)C2)CC1

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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: Furanoid lignans

NP-Likeness score: 1.848

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Chemical structure download