Bruceolline K

Details

• Internal ID: 37f2291f-c166-4133-be47-3ba235f20df0
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: (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
• SMILES (Canonical): CC1(C(C(=O)C2=C1NC3=CC=CC=C32)OC4C(C(C(C(O4)CO)O)O)O)C
• SMILES (Isomeric): CC1([C@H](C(=O)C2=C1NC3=CC=CC=C32)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)C
• InChI: InChI=1S/C19H23NO7/c1-19(2)16-11(8-5-3-4-6-9(8)20-16)13(23)17(19)27-18-15(25)14(24)12(22)10(7-21)26-18/h3-6,10,12,14-15,17-18,20-22,24-25H,7H2,1-2H3/t10-,12-,14+,15-,17+,18+/m1/s1
• InChI Key: OVQDAMWIXJSLMW-UZLGDHMWSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₂₃NO₇
• Molecular Weight: 377.40 g/mol
• Exact Mass: 377.14745207 g/mol
• Topological Polar Surface Area (TPSA): 132.00 Ų
• XlogP: 0.60

Synonyms

• CHEBI:68922
• CHEMBL1922992
• DTXSID401125186
• Q27137277
• (2R)-3,3-dimethyl-1-oxo-1,2,3,4-tetrahydrocyclopenta[b]indol-2-yl beta-D-glucopyranoside
• 1346764-86-0
• Cyclopent[b]indol-1(2H)-one, 2-(beta-D-glucopyranosyloxy)-3,4-dihydro-3,3-dimethyl-, (2R)-

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.37%	91.11%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.23%	94.45%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.95%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.63%	96.09%
CHEMBL2581	P07339	Cathepsin D	93.45%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.40%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	88.40%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.90%	94.00%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.83%	99.23%
CHEMBL3137262	O60341	LSD1/CoREST complex	86.83%	97.09%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	86.23%	96.21%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	86.23%	94.23%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	85.94%	94.62%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	82.36%	86.92%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	82.15%	85.14%
CHEMBL1937	Q92769	Histone deacetylase 2	81.95%	94.75%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.14%	86.33%
CHEMBL218	P21554	Cannabinoid CB1 receptor	80.83%	96.61%
CHEMBL5103	Q969S8	Histone deacetylase 10	80.77%	90.08%

Plants that contains it

• Brucea mollis

Cross-Links

• PubChem: 56833859
• LOTUS: LTS0119216
• wikiData: Q27137277