Summary

IMPPAT Phytochemical identifier: IMPHY014391

Phytochemical name: 3,4-Bis[[3-[1,3-dihydroxy-1-(4-hydroxy-3-methoxyphenyl)propan-2-yl]-4-hydroxy-5-methoxyphenyl]methyl]oxolan-2-one

Synonymous chemical names:
lappaol h

External chemical identifiers:
CID:24758070

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Chemical structure information

SMILES:
OCC(C(c1ccc(c(c1)OC)O)O)c1cc(CC2C(=O)OCC2Cc2cc(OC)c(c(c2)C(C(c2ccc(c(c2)OC)O)O)CO)O)cc(c1O)OC

InChI:
InChI=1S/C40H46O14/c1-50-32-15-22(5-7-30(32)43)36(45)28(17-41)26-11-20(13-34(52-3)38(26)47)9-24-19-54-40(49)25(24)10-21-12-27(39(48)35(14-21)53-4)29(18-42)37(46)23-6-8-31(44)33(16-23)51-2/h5-8,11-16,24-25,28-29,36-37,41-48H,9-10,17-19H2,1-4H3

InChIKey:
ZBAWFXNLUOUBMU-UHFFFAOYSA-N

DeepSMILES:
OCCCcccccc6)OC)))O)))))O))cccCCC=O)OCC5CcccOC))ccc6)CCcccccc6)OC)))O)))))O))CO))))O))))))))))))ccc6O))OC

Functional groups:
CO, COC(C)=O, cO, cOC

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OCC(Cc2cccc(CCc3ccccc3)c2)C1Cc1cccc(CCc2ccccc2)c1

Scaffold Graph/Node level:
OC1OCC(CC2CCCC(CCC3CCCCC3)C2)C1CC1CCCC(CCC2CCCCC2)C1

Scaffold Graph level:
CC1CCC(CC2CCCC(CCC3CCCCC3)C2)C1CC1CCCC(CCC2CCCCC2)C1

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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: Dibenzylbutyrolactone lignans, Neolignans

NP-Likeness score: 1.118

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Chemical structure download