Bruceolline B
Basic information
- CAS
159194-91-9- Standard SMILES
O=c1c(O[C@@H]2O[C@H](CO[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)cc2nccc3c4ccccc4n1c23- InChIKey
VNELTEBGMWTQED-NXEOTYAVSA-N- Molecular formula
- C26H28N2O12
- Average molar mass
- 560.5 g/mol
- Monoisotopic mass
- 560.16422433
Overview
Bruceolline B has been reported in Brucea mollis and Brucea javanica with data available.
Names & identifiers
- Preferred name
- Bruceolline B
- IUPAC
- 3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-2-one
- English name
- bruceolline B
- Molecular formula
- C26H28N2O12
- Molecular weight
- 560.51
Names & synonyms
Bruceolline B159194-91-95-O-Glucopyranosyl-1-6-glucopyranosylcanthin-6-one3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-1,6-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-3,5(16),6,8,10,12,14-heptaen-2-one3-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxymethyl)oxan-2-yl)oxy-1,6-diazatetracyclo(7.6.1.05,16.010,15)hexadeca-3,5(16),6,8,10,12,14-heptaen-2-oneRefChem:1217356H-Indolo(3,2,1-de)(1,5)naphthyridin-6-one, 5-((6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy)BruceacanthinosideDTXSID409360716-Oxo-6H-indolo[3,2,1-de][1,5]naphthyridin-5-yl 6-O-hexopyranosylhexopyranoside6-Oxo-6H-indolo[3,2,1-de][1,5]naphthyridin-5-yl 6-O-beta-D-glucopyranosyl-beta-D-glucopyranoside6H-Indolo(3,2,1-de)(1,5)naphthyridin-6-one, 5-((6-O-beta-D-glucopyranosyl-beta-D-glucopyranosyl)oxy)-
Show more names
6H-Indolo[3,2,1-de][1,5]naphthyridin-6-one, 5-[(6-O-β-D-glucopyranosyl-β-D-glucopyranosyl)oxy]-
Properties
Computed structural properties
- XLogP
- -1.7
- Topological polar surface area
- 213 Ų
- Hydrogen bond donors
- 7
- Hydrogen bond acceptors
- 13
- Rotatable bonds
- 6
- Heavy atoms
- 40
- Formal charge
- 0
- Complexity
- 970
Physicochemical properties
- Boiling point
- 851.2 · 851.2±65.0 °C(Predicted)
- Density
- 1.87 · 1.87±0.1 g/cm3(Predicted)
- pka
- 12.67 · 12.67±0.70(Predicted)
Suppliers
Loading…
Open inquiries
Loading…
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…