Summary

IMPPAT Phytochemical identifier: IMPHY007008

Phytochemical name: 2(3H)-Furanone, 4-((3,4-dimethoxyphenyl)methyl)dihydro-3-((4-hydroxy-3-(2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)-1-(hydroxymethyl)ethyl)-5-methoxyphenyl)methyl)-

Synonymous chemical names:
lappaol d

External chemical identifiers:
CID:73425499, FDASRS:FTI1E186L5

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Chemical structure information

SMILES:
COc1cc(C[C@H]2C(=O)OC[C@@H]2Cc2ccc(c(c2)OC)OC)cc(c1O)C(C(c1ccc(c(c1)OC)O)O)CO

InChI:
InChI=1S/C31H36O10/c1-37-25-8-5-17(12-27(25)39-3)9-20-16-41-31(36)21(20)10-18-11-22(30(35)28(13-18)40-4)23(15-32)29(34)19-6-7-24(33)26(14-19)38-2/h5-8,11-14,20-21,23,29,32-35H,9-10,15-16H2,1-4H3/t20-,21+,23?,29?/m0/s1

InChIKey:
HDTODGZKAUQBPM-DVYQMHLFSA-N

DeepSMILES:
COcccC[C@H]C=O)OC[C@@H]5Ccccccc6)OC)))OC)))))))))))))ccc6O))CCcccccc6)OC)))O)))))O))CO

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1OCC(Cc2ccccc2)C1Cc1cccc(CCc2ccccc2)c1

Scaffold Graph/Node level:
OC1OCC(CC2CCCCC2)C1CC1CCCC(CCC2CCCCC2)C1

Scaffold Graph level:
CC1CCC(CC2CCCCC2)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: 1.487

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Chemical structure download