Broussonetine B

Details

• Internal ID: 6dd7e235-e42f-48bd-932b-3c74848c5820
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
• IUPAC Name: 1-hydroxy-13-[(2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypyrrolidin-2-yl]tridecan-5-one
• InChI: InChI=1S/C24H45NO10/c26-12-8-7-10-15(29)9-5-3-1-2-4-6-11-16-23(19(30)17(13-27)25-16)35-24-22(33)21(32)20(31)18(14-28)34-24/h16-28,30-33H,1-14H2/t16-,17-,18-,19+,20-,21+,22-,23-,24+/m1/s1
• InChI Key: XRCYKIVYVCRJAM-BMSKXHDZSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₄₅NO₁₀
• Molecular Weight: 507.60 g/mol
• Exact Mass: 507.30434663 g/mol
• Topological Polar Surface Area (TPSA): 189.00 Ų
• XlogP: -0.40

Synonyms

• 1-Hydroxy-13-((2R,3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-(((2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)pyrrolidin-2-yl)tridecan-5-one
• MLS000574926
• CHEMBL3198442
• SMR000232351

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.40%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.71%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.23%	99.17%
CHEMBL5255	O00206	Toll-like receptor 4	90.94%	92.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.23%	97.09%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	87.19%	86.92%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	87.17%	96.21%
CHEMBL220	P22303	Acetylcholinesterase	85.82%	94.45%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.70%	94.45%
CHEMBL1829	O15379	Histone deacetylase 3	83.89%	95.00%
CHEMBL3392948	Q9NP59	Solute carrier family 40 member 1	83.71%	95.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.45%	95.50%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.48%	96.95%
CHEMBL4374	Q9Y5X4	Photoreceptor-specific nuclear receptor	81.31%	85.00%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.50%	94.33%

Plants that contains it

• Broussonetia kazinoki
• Broussonetia papyrifera

Cross-Links

• PubChem: 10074961
• LOTUS: LTS0091177
• wikiData: Q105340379