Mimengoside E

HCID 178961858

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Basic information

Standard SMILES: C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@@H](O)[C@@H](C)O[C@@H](O[C@H]4CC[C@]5(C)C6=CC=C7[C@@H]8CC(C)(C)CC[C@]8(CO)[C@@H](O)C[C@@]7(C)[C@]6(C)CC[C@H]5[C@]4(C)CO)[C@@H]3O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O
InChIKey: NWQQCEBYZYQXIQ-MXADEGCQSA-N
Molecular formula: C54H88O22
Average molar mass: 1,089.3 g/mol
Monoisotopic mass: 1,088.57672446

Overview

Mimengoside E has been reported in Buddleja officinalis with data available.

Names & identifiers

Preferred name: Mimengoside E
IUPAC: (2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6S)-6-[(2R,3R,4S,5S,6R)-2-[[(3S,4R,4aR,6aS,6bR,8S,8aS,12aS,14bS)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a-dodecahydropicen-3-yl]oxy]-5-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Names & synonyms

MIMENGOSIDE ERefChem:158922(2S,3R,4R,5R,6S)-2-((2R,3S,4R,5R,6S)-6-((2R,3R,4S,5S,6R)-2-(((3S,4R,4aR,6aS,6bR,8S,8aS,12aS,14bS)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a-dodecahydropicen-3-yl)oxy)-5-hydroxy-6-methyl-3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxyoxan-4-yl)oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl)oxy-6-methyloxane-3,4,5-triol(2S,3R,4R,5R,6S)-2-[(2R,3S,4R,5R,6S)-6-[(2R,3R,4S,5S,6R)-2-[[(3S,4R,4aR,6aS,6bR,8S,8aS,12aS,14bS)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a-dodecahydropicen-3-yl]oxy]-5-hydroxy-6-methyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-4-yl]oxy-4,5-dihydroxy-2-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triolCHEMBL501564

Database identifiers

ChEMBL: CHEMBL501564

Properties

Computed structural properties

XLogP: -0.5
Topological polar surface area: 357 Å²
Hydrogen bond donors: 14
Hydrogen bond acceptors: 22
Rotatable bonds: 12
Heavy atoms: 76
Formal charge: 0
Complexity: 2,110

Related reactions

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Compound notes

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