Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID007730

Phytochemical name: Sugiresinol

Synonymous chemical names:
Sugiresinol, sugiresinol

External chemical identifiers:
CID:CID_12443127, ChEBI:CHEBI:53645, ZINC:ZINC000064633453

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Chemical structure information

SMILES:
Oc1ccc(cc1)[C@@H]1OC[C@H]([C@@H](C1)c1ccc(cc1)O)O

InChI:
InChI=1S/C17H18O4/c18-13-5-1-11(2-6-13)15-9-17(21-10-16(15)20)12-3-7-14(19)8-4-12/h1-8,15-20H,9-10H2/t15-,16+,17+/m0/s1

InChIKey:
JQRWWSPNQHLXDY-GVDBMIGSSA-N

DeepSMILES:
Occcccc6))[C@@H]OC[C@H][C@@H]C6)cccccc6))O))))))O

Functional groups:
cO, COC, CO

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1ccc(C2CCOC(c3ccccc3)C2)cc1

Scaffold Graph/Node level:
C1CCC(C2CCOC(C3CCCCC3)C2)CC1

Scaffold Graph level:
C1CCC(C2CCCC(C3CCCCC3)C2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lignans, neolignans and related compounds

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Lignans

NP Classifier Class: Neolignans

NP-Likeness score: 0.796

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Chemical structure download