Summary

IMPPAT Phytochemical identifier: IMPHY004102

Phytochemical name: Liriodendrin

Synonymous chemical names:
acanthoside d, iiriodendrin, liriodendrin, syringaresinol diglucoside

External chemical identifiers:
CID:21603207, ChEMBL:CHEMBL445823, ZINC:ZINC000085486993, SureChEMBL:SCHEMBL5081926, MolPort-001-741-041

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](Oc2c(OC)cc(cc2OC)[C@H]2OC[C@H]3[C@@H]2CO[C@@H]3c2cc(OC)c(c(c2)OC)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C34H46O18/c1-43-17-5-13(6-18(44-2)31(17)51-33-27(41)25(39)23(37)21(9-35)49-33)29-15-11-48-30(16(15)12-47-29)14-7-19(45-3)32(20(8-14)46-4)52-34-28(42)26(40)24(38)22(10-36)50-34/h5-8,15-16,21-30,33-42H,9-12H2,1-4H3/t15-,16-,21+,22+,23+,24+,25-,26-,27+,28+,29+,30+,33-,34-/m0/s1

InChIKey:
FFDULTAFAQRACT-XKBSQSBASA-N

DeepSMILES:
OC[C@H]O[C@@H]OccOC))cccc6OC))))[C@H]OC[C@H][C@@H]5CO[C@@H]5cccOC))ccc6)OC)))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O)))))))))))))))))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CO, COC, cOC, cO[C@@H](C)OC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
c1cc(C2OCC3C(c4ccc(OC5CCCCO5)cc4)OCC23)ccc1OC1CCCCO1

Scaffold Graph/Node level:
C1CCC(OC2CCC(C3OCC4C3COC4C3CCC(OC4CCCCO4)CC3)CC2)OC1

Scaffold Graph level:
C1CCC(CC2CCC(C3CCC4C(C5CCC(CC6CCCCC6)CC5)CCC34)CC2)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lignans, neolignans and related compounds

ClassyFire Class: Lignan glycosides

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Lignans

NP Classifier Class: Furofuranoid lignans

NP-Likeness score: 1.078

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Chemical structure download