Summary

IMPPAT Phytochemical identifier: IMPHY006803

Phytochemical name: [5-[3,5-dimethoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]-4-(hydroxymethyl)oxolan-3-yl]-(4-hydroxy-3,5-dimethoxyphenyl)methanone

Synonymous chemical names:
magnolenin c

External chemical identifiers:
CID:5319199

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Chemical structure information

SMILES:
OCC1C(OCC1C(=O)c1cc(OC)c(c(c1)OC)O)c1cc(OC)c(c(c1)OC)O[C@@H]1O[C@H](CO)[C@H]([C@@H]([C@H]1O)O)O

InChI:
InChI=1S/C28H36O14/c1-36-16-5-12(6-17(37-2)22(16)32)21(31)15-11-40-26(14(15)9-29)13-7-18(38-3)27(19(8-13)39-4)42-28-25(35)24(34)23(33)20(10-30)41-28/h5-8,14-15,20,23-26,28-30,32-35H,9-11H2,1-4H3/t14?,15?,20-,23-,24+,25-,26?,28+/m1/s1

InChIKey:
KGPZPQVOOMBQIF-RANQGIQDSA-N

DeepSMILES:
OCCCOCC5C=O)cccOC))ccc6)OC)))O)))))))))cccOC))ccc6)OC)))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(c1ccccc1)C1COC(c2ccc(OC3CCCCO3)cc2)C1

Scaffold Graph/Node level:
OC(C1CCCCC1)C1COC(C2CCC(OC3CCCCO3)CC2)C1

Scaffold Graph level:
CC(C1CCCCC1)C1CCC(C2CCC(CC3CCCCC3)CC2)C1

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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: Furanoid lignans

NP-Likeness score: 1.644

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Chemical structure download