Basic information
- CAS
1346764-86-0- Standard SMILES
CC1(C)c2[nH]c3ccccc3c2C(=O)[C@@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O- InChIKey
OVQDAMWIXJSLMW-UZLGDHMWSA-N- Molecular formula
- C19H23NO7
- Average molar mass
- 377.4 g/mol
- Monoisotopic mass
- 377.14745207
Overview
Bruceolline K is an indole alkaloid that is 1,2,3,4-tetrahydrocyclopenta[b]indole substituted by geminal-methyl groups at position 3, an oxo group at position 1 and a beta-D-glucopyranosyloxy group at position 2.It has been isolated from the ethanol extract of the stems of Brucea mollis. It has a role as a metabolite and a plant metabolite. It is a beta-D-glucoside, an organic heterotricyclic compound, a cyclic ketone and a monosaccharide derivative.
Names & identifiers
- Preferred name
- Bruceolline K
- IUPAC
- (2R)-3,3-dimethyl-2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,4-dihydrocyclopenta[b]indol-1-one
Names & synonyms
Bruceolline K(2R)-3,3-dimethyl-1-oxo-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl beta-D-glucopyranosideCHEMBL1922992CHEBI:68922DTXSID4011251861346764-86-0Q27137277Cyclopent[b]indol-1(2H)-one, 2-(I(2)-D-glucopyranosyloxy)-3,4-dihydro-3,3-dimethyl-, (2R)-
Database identifiers
- CAS
1346764-86-0- PubChem CID
- 56833859
- DTXSID
DTXSID401125186- ChEMBL
CHEMBL1922992- ChEBI
CHEBI:68922- Nikkaji
- J3.008.654F
Properties
Computed structural properties
- XLogP
- 0.6
- Topological polar surface area
- 132 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 3
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 584
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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