Summary

IMPPAT Phytochemical identifier: IMPHY013095

Phytochemical name: Hydroxysugiresinol

Synonymous chemical names:
hydroxysugiresinol

External chemical identifiers:
CID:12310688, ChEBI:53646, ZINC:ZINC000064633455, SureChEMBL:SCHEMBL10876294

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Chemical structure information

SMILES:
Oc1ccc(cc1)[C@@H]1OC[C@H]([C@@H](C1)c1ccc(c(c1)O)O)O

InChI:
InChI=1S/C17H18O5/c18-12-4-1-10(2-5-12)17-8-13(16(21)9-22-17)11-3-6-14(19)15(20)7-11/h1-7,13,16-21H,8-9H2/t13-,16+,17+/m0/s1

InChIKey:
KTBMETYOQLNVNV-IAOVAPTHSA-N

DeepSMILES:
Occcccc6))[C@@H]OC[C@H][C@@H]C6)cccccc6)O))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: 1.107

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Chemical structure download