Summary

IMPPAT Phytochemical identifier: IMPHY013701

Phytochemical name: Menthoside

Synonymous chemical names:
menthoside

External chemical identifiers:
CID:131752174

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Chemical structure information

SMILES:
O=C(Oc1ccc(cc1)c1cc(=O)c2c(o1)cc(cc2O)OC1OC(COC2OC(C)C(C(C2O)O)O)C(C(C1O)O)O)/C=C/c1ccc(c(c1)O)O

InChI:
InChI=1S/C36H36O17/c1-15-29(42)31(44)33(46)35(49-15)48-14-26-30(43)32(45)34(47)36(53-26)51-19-11-22(39)28-23(40)13-24(52-25(28)12-19)17-4-6-18(7-5-17)50-27(41)9-3-16-2-8-20(37)21(38)10-16/h2-13,15,26,29-39,42-47H,14H2,1H3/b9-3+

InChIKey:
VFFCBWDFYBEZAX-YCRREMRBSA-N

DeepSMILES:
O=COcccccc6))ccc=O)cco6)cccc6O)))OCOCCOCOCC)CCC6O))O))O)))))))CCC6O))O))O))))))))))))))))))/C=C/cccccc6)O))O

Functional groups:
CO, COC(C)OC, c/C=C/C(=O)Oc, c=O, cO, cOC(C)OC, coc

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
O=C(C=Cc1ccccc1)Oc1ccc(-c2cc(=O)c3ccc(OC4CCCC(COC5CCCCO5)O4)cc3o2)cc1

Scaffold Graph/Node level:
OC(CCC1CCCCC1)OC1CCC(C2CC(O)C3CCC(OC4CCCC(COC5CCCCO5)O4)CC3O2)CC1

Scaffold Graph level:
CC(CCC1CCCCC1)CC1CCC(C2CC(C)C3CCC(CC4CCCC(CCC5CCCCC5)C4)CC3C2)CC1

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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: Flavones

NP-Likeness score: 1.534

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Chemical structure download