Summary

IMPPAT Phytochemical identifier: IMPPAT3_PHYID005876

Phytochemical name: Yangambin

Synonymous chemical names:
Lirioresinol B dimethyl ether, lirioresinol b dimethyl ether, (+)yangambin

External chemical identifiers:
CID:CID_443028, ChEMBL:CHEMBL454592, ChEBI:CHEBI:10088, ZINC:ZINC000004098936, SureChEMBL:SCHEMBL635902

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Chemical structure information

SMILES:
COc1cc(cc(c1OC)OC)[C@H]1OC[C@H]2[C@@H]1CO[C@@H]2c1cc(OC)c(c(c1)OC)OC

InChI:
InChI=1S/C24H30O8/c1-25-17-7-13(8-18(26-2)23(17)29-5)21-15-11-32-22(16(15)12-31-21)14-9-19(27-3)24(30-6)20(10-14)28-4/h7-10,15-16,21-22H,11-12H2,1-6H3/t15-,16-,21+,22+/m0/s1

InChIKey:
HRLFUIXSXUASEX-RZTYQLBFSA-N

DeepSMILES:
COcccccc6OC)))OC))))[C@H]OC[C@H][C@@H]5CO[C@@H]5cccOC))ccc6)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: 0.674

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Chemical structure download