HMBOA-Glc

Details

• Internal ID: 527e7941-e2bb-4560-b721-1d91362bc28c
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: 7-methoxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-1,4-benzoxazin-3-one
• SMILES (Canonical): COC1=CC2=C(C=C1)NC(=O)C(O2)OC3C(C(C(C(O3)CO)O)O)O
• SMILES (Isomeric): COC1=CC2=C(C=C1)NC(=O)C(O2)OC3C(C(C(C(O3)CO)O)O)O
• InChI: InChI=1S/C15H19NO9/c1-22-6-2-3-7-8(4-6)23-15(13(21)16-7)25-14-12(20)11(19)10(18)9(5-17)24-14/h2-4,9-12,14-15,17-20H,5H2,1H3,(H,16,21)
• InChI Key: PMBZSEOAOIYRMW-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₉NO₉
• Molecular Weight: 357.31 g/mol
• Exact Mass: 357.10598118 g/mol
• Topological Polar Surface Area (TPSA): 147.00 Ų
• XlogP: -1.30

Synonyms

• 2-Gmbo
• HMBOA + O-Hex
• 2-O-Glucosyl-7-methoxy-1,4(2H)-benzoxazin-3-one
• CHEBI:192867
• BCP31429
• 2-Gmbo;HMBOA beta-D-glucoside;2-O-Glucosyl-7-methoxy-1,4(2H)-benzoxazin-3-one
• 7-methoxy-2-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4H-1,4-benzoxazin-3-one

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	98.82%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.40%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	95.62%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	94.15%	94.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	93.90%	86.92%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.44%	97.09%
CHEMBL4208	P20618	Proteasome component C5	89.91%	90.00%
CHEMBL2581	P07339	Cathepsin D	89.83%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.14%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	89.04%	85.14%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.11%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.62%	86.33%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.24%	96.00%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	83.98%	94.80%
CHEMBL3401	O75469	Pregnane X receptor	82.54%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.45%	99.17%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.56%	92.62%
CHEMBL3714130	P46095	G-protein coupled receptor 6	80.02%	97.36%

Plants that contains it

• Zea mays

Cross-Links

• PubChem: 77195052
• LOTUS: LTS0249430
• wikiData: Q105211386