Yadanzioside B

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Basic information

CAS: 95258-18-7
Standard SMILES: COC(=O)C12OC[C@]34[C@H]([C@@H](O)[C@@H]1O)[C@@]1(C)[C@H](O)C(=O)C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)=C(C)[C@@H]1C[C@H]3OC(=O)[C@H](OC(=O)CC(C)C)[C@@H]24
InChIKey: ZIFQTRDEOHDYPY-XXVZPOSHSA-N
Molecular formula: C32H44O17
Average molar mass: 700.7 g/mol
Monoisotopic mass: 700.25784993

Overview

yadanzioside B has been reported in Momordica cochinchinensis with data available.

Names & identifiers

Preferred name: Yadanzioside B
IUPAC: methyl (1R,2S,3R,6R,8R,12S,13S,14R,15R,16S)-12,15,16-trihydroxy-9,13-dimethyl-3-(3-methylbutanoyloxy)-4,11-dioxo-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate

Names & synonyms

Yadanzioside B95258-18-7methyl (1R,2S,3R,6R,8R,12S,13S,14R,15R,16S)-12,15,16-trihydroxy-9,13-dimethyl-3-(3-methylbutanoyloxy)-4,11-dioxo-10-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylateDTXSID40915048Methyl (13xi)-3-(beta-D-glucopyranosyloxy)-1beta,11beta,12alpha-trihydroxy-15beta-[(3-methylbutanoyl)oxy]-2,16-dioxo-13,20-epoxypicras-3-en-21-oateMethyl 3-(hexopyranosyloxy)-1,11,12-trihydroxy-15-[(3-methylbutanoyl)oxy]-2,16-dioxo-13,20-epoxypicras-3-en-21-oatemethyl trihydroxy-dimethyl-(3-methylbutanoyloxy)-dioxo-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-[?]carboxylatePicras-3-en-21-oic acid, 13,20-epoxy-3-(.beta.-D-glucopyranosyloxy)-1,11,12-trihydroxy-15-(3-methyl-1-oxobutoxy)-2,16-dioxo-, methyl ester, (1.beta.,11.beta.,12.alpha.,15.beta.)-

Database identifiers

CAS: 95258-18-7
PubChem CID: 72952
DTXSID: DTXSID40915048
ChEMBL: CHEMBL2367700

Properties

Computed structural properties

XLogP: -1.6
Topological polar surface area: 265 Å²
Hydrogen bond donors: 7
Hydrogen bond acceptors: 17
Rotatable bonds: 9
Heavy atoms: 49
Formal charge: 0
Complexity: 1,430

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Compound notes

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