CID 6474271
Basic information
- CAS
79439-84-2- Standard SMILES
COC(=O)C12OC[C@]34[C@H]([C@@H](O)[C@@H]1O)[C@@]1(C)CC(=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)/C=C(\C)C(C)C)[C@@H]24- InChIKey
OWJYNFLAIMDDLT-ZDQNXFGCSA-N- Molecular formula
- C34H46O16
- Average molar mass
- 710.7 g/mol
- Monoisotopic mass
- 710.27858538
Overview
Yadanzioside P has been reported in Brucea antidysenterica and Brucea javanica with data available.
Names & identifiers
- Preferred name
- CID 6474271
- IUPAC
- methyl (1R,2S,3R,6R,8R,13S,14R,15R,16S)-3-[(E)-3,4-dimethylpent-2-enoyl]oxy-15,16-dihydroxy-9,13-dimethyl-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
- English name
- bruceantinoside B
- Molecular formula
- C34H46O16
- Molecular weight
- 710.73
Names & synonyms
Yadanzioside Pmethyl (1R,2S,3R,6R,8R,13S,14R,15R,16S)-3-[(E)-3,4-dimethylpent-2-enoyl]oxy-15,16-dihydroxy-9,13-dimethyl-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-carboxylate79439-84-2bruceantinoside BPicras-3-en-21-oic acid, 15-[[(2E)-3,4-dimethyl-1-oxo-2-pentenyl]oxy]-13,20-epoxy-3-(β-D-glucopyranosyloxy)-11,12-dihydroxy-2,16-dioxo-, methyl ester, (11β,12α,15β)-
Database identifiers
- CAS
79439-84-2- PubChem CID
- 6474271
- ChEMBL
CHEMBL2367699
Properties
Computed structural properties
- XLogP
- -0.1
- Topological polar surface area
- 245 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 16
- Rotatable bonds
- 9
- Heavy atoms
- 50
- Formal charge
- 0
- Complexity
- 1,510
Physicochemical properties
- Boiling point
- 901 · 901.0±65.0 °C(Predicted)
- Density
- 1.5 · 1.50±0.1 g/cm3(Predicted)
- pka
- 12.44 · 12.44±0.70(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Applications
UsesYadanzioside P is an antileukemic quassinoid glycoside. Yadanzioside P can be isolated from the seeds of Brucea javanica (L.). Yadanzioside P can be used for the research of cancer[1].
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Related reactions
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Compound notes
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