Summary

IMPPAT Phytochemical identifier: IMPHY013370

Phytochemical name: Mesuein

Synonymous chemical names:
mesuein, mesuein(5'-c-methylerodictyol-3'-o-β-d-galactopyranosyl(1→4)-α-l-rhamnopyranose)

External chemical identifiers:
CID:42607965

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Chemical structure information

SMILES:
OCC1OC(OC2C(C)OC(C(C2O)O)Oc2cc(cc(c2O)C)C2CC(=O)c3c(O2)cc(cc3O)O)C(C(C1O)O)O

InChI:
InChI=1S/C28H34O15/c1-9-3-11(15-7-14(32)19-13(31)5-12(30)6-16(19)40-15)4-17(20(9)33)41-27-25(38)23(36)26(10(2)39-27)43-28-24(37)22(35)21(34)18(8-29)42-28/h3-6,10,15,18,21-31,33-38H,7-8H2,1-2H3

InChIKey:
FQJQEELCDQKRAJ-UHFFFAOYSA-N

DeepSMILES:
OCCOCOCCC)OCCC6O))O))Occcccc6O))C)))CCC=O)ccO6)cccc6O)))O)))))))))))))))))CCC6O))O))O

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

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C1CC(c2cccc(OC3CCC(OC4CCCCO4)CO3)c2)Oc2ccccc21

Scaffold Graph/Node level:
OC1CC(C2CCCC(OC3CCC(OC4CCCCO4)CO3)C2)OC2CCCCC12

Scaffold Graph level:
CC1CC(C2CCCC(CC3CCC(CC4CCCCC4)CC3)C2)CC2CCCCC12

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Phenylpropanoids and polyketides

ClassyFire Class: Flavonoids

ClassyFire Subclass: Flavonoid glycosides

NP Classifier Biosynthetic pathway: Shikimates and Phenylpropanoids

NP Classifier Superclass: Flavonoids

NP Classifier Class: Flavanones

NP-Likeness score: 2.283

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Chemical structure download