Secondary Metabolites Search

BALLOTETROSIDE

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Structure

2D structure of BALLOTETROSIDE
2D structure
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3D model

Drawn and modelled with RDKit, 3D viewer 3Dmol.js. PubChem CID 44584314

Names and identifiers

Name

BALLOTETROSIDE

IUPAC name

(2R,3R,4R,5R,6R)-2-((((2R,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)tetrahydrofuran-2-yl)oxy)methyl)-4-(((3R,4R,5R,6S)-4,5-dihydroxy-6-methyl-3-(((2S,3R,4S,5S)-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl)oxy)tetrahydro-2H-pyran-2-yl)oxy)-6-(3,4-dihydroxyphenethoxy)-5-hydroxytetrahydro-2H-pyran-3-yl (E)-3-(3,4-dihydroxyphenyl)acrylate

SMILES

C[C@H]1[C@@H]([C@H]([C@H](C(O1)O[C@@H]2[C@H]([C@@H](O[C@@H]([C@H]2OC(=O)/C=C/C3=CC(=C(C=C3)O)O)CO[C@H]4[C@@H]([C@](CO4)(CO)O)O)OCCC5=CC(=C(C=C5)O)O)O)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O)O)O)O

General information

Molecular formula

C39H52O23

Molecular weight

888.82 g/mol

Monoisotopic mass

888.2899 Da

Classification

Pathway:
Shikimates and Phenylpropanoids
Superclass:
Phenylethanoids (C6-C2)
Class:
Cinnamic acids and derivatives
Glycoside:
Yes

Chemical classification: NPClassifier (Kim et al., 2021)

Plants with the compound

Plant Plant part Amount Reference
Ballota nigra L. subsp. meridionalis (Bég.) Bég. aerial parts -
Seidel, V., Verholle, M., Malard, Y., Tillequin, F., Fruchart, J-C., Duriez, P., Bailleul, F., Teissier, E. 2000. Phenylpropanoids from Ballota nigra L. Inhibit in vitro LDL Peroxidation. Phytotherapy Research, 14(2): 93-98.