Summary

IMPPAT Phytochemical identifier: IMPHY013070

Phytochemical name: Melittoside

Synonymous chemical names:
melittoside

External chemical identifiers:
CID:11968737, ChEMBL:CHEMBL3810093, ZINC:ZINC000028536449, MolPort-046-418-675

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Chemical structure information

SMILES:
OC[C@H]1O[C@@H](O[C@@H]2OC=C[C@@]3([C@H]2C(=C[C@H]3O)CO)O[C@@H]2O[C@H](CO)[C@H]([C@@H]([C@H]2O)O)O)[C@@H]([C@H]([C@@H]1O)O)O

InChI:
InChI=1S/C21H32O15/c22-4-7-3-10(25)21(36-20-17(31)15(29)13(27)9(6-24)34-20)1-2-32-18(11(7)21)35-19-16(30)14(28)12(26)8(5-23)33-19/h1-3,8-20,22-31H,4-6H2/t8-,9-,10-,11+,12-,13-,14+,15+,16-,17-,18+,19+,20+,21-/m1/s1

InChIKey:
LZKBAGSBRBMVBE-GVKBFFPQSA-N

DeepSMILES:
OC[C@H]O[C@@H]O[C@@H]OC=C[C@@][C@H]6C=C[C@H]5O)))CO))))O[C@@H]O[C@H]CO))[C@H][C@@H][C@H]6O))O))O))))))))))))[C@@H][C@H][C@@H]6O))O))O

Functional groups:
CC(C)=CC, CO, CO[C@@H](C)OC, CO[C@H](C)O[C@H]1CCC=CO1

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Molecular scaffolds

Scaffold Graph/Node/Bond level:
C1=CC2C(OC3CCCCO3)OC=CC2(OC2CCCCO2)C1

Scaffold Graph/Node level:
C1CCC(OC2OCCC3(OC4CCCCO4)CCCC23)OC1

Scaffold Graph level:
C1CCC(CC2CCCC3(CC4CCCCC4)CCCC23)CC1

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Chemical classification

ClassyFire Kingdom: Organic compounds

ClassyFire Superclass: Lipids and lipid-like molecules

ClassyFire Class: Prenol lipids

ClassyFire Subclass: Terpene glycosides

NP Classifier Biosynthetic pathway: Terpenoids

NP Classifier Superclass: Monoterpenoids

NP Classifier Class: Iridoids monoterpenoids

NP-Likeness score: 2.142

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Chemical structure download