carboxy (2R,4aR,6R,7R,8R,8aR)-6-[(2S,3R,4S,5R,6R)-5,6-dihydroxy-2,4-dimethyloxan-3-yl]oxy-7-hydroxy-2-methyl-8-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylate

Details

• Internal ID: b0ff52c3-67aa-4a82-9753-1b3c5a139f89
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > O-glycosyl compounds
• IUPAC Name: carboxy (2R,4aR,6R,7R,8R,8aR)-6-[(2S,3R,4S,5R,6R)-5,6-dihydroxy-2,4-dimethyloxan-3-yl]oxy-7-hydroxy-2-methyl-8-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylate
• SMILES (Canonical): CC1C(C(OC(C1OC2C(C(C3C(O2)COC(O3)(C)C(=O)OC(=O)O)OC4C(C(C(C(O4)CO)O)O)O)O)C)O)O
• SMILES (Isomeric): C[C@H]1[C@H]([C@@H](O[C@H]([C@@H]1O[C@H]2[C@@H]([C@H]([C@H]3[C@H](O2)CO[C@@](O3)(C)C(=O)OC(=O)O)O[C@H]4[C@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C)O)O
• InChI: InChI=1S/C23H36O18/c1-6-10(25)18(30)35-7(2)15(6)38-20-14(29)17(39-19-13(28)12(27)11(26)8(4-24)36-19)16-9(37-20)5-34-23(3,41-16)21(31)40-22(32)33/h6-20,24-30H,4-5H2,1-3H3,(H,32,33)/t6-,7-,8+,9+,10+,11+,12-,13-,14+,15+,16+,17+,18+,19-,20-,23+/m0/s1
• InChI Key: FOAPRBCMXZQJRS-FQEIHMINSA-N
• Popularity: 112 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₃₆O₁₈
• Molecular Weight: 600.50 g/mol
• Exact Mass: 600.19016430 g/mol
• Topological Polar Surface Area (TPSA): 270.00 Ų
• XlogP: -3.50

Synonyms

• 128531-82-8
• EPS I, Ralstonia
• DTXSID20155920
• carboxy (2R,4aR,6R,7R,8R,8aR)-6-[(2S,3R,4S,5R,6R)-5,6-dihydroxy-2,4-dimethyloxan-3-yl]oxy-7-hydroxy-2-methyl-8-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-2-carboxylate
• carboxy (2R,4aR,6R,7R,8R,8aR)-6-((2S,3R,4S,5R,6R)-5,6-dihydroxy-2,4-dimethyloxan-3-yl)oxy-7-hydroxy-2-methyl-8-((2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-4,4a,6,7,8,8a-hexahydropyrano(3,2-d)(1,3)dioxine-2-carboxylate
• RefChem:139775
• DTXCID4078411
• Eps I, pseudomonas
• SCHEMBL29409506
• alpha-L-Mannopyranose, O-2(or 3)-O-acetyl-beta-D-mannopyranosyl-(1-3)-O-4,6-o-(1-carboxyethylidene)-beta-D-glucopyranosyl-(1-4)-6-deoxy-, (R)-
• beta-D-Mannopyranosyl-(1->3)-4,6-O-[(1R)-2-(carboxyoxy)-1-methyl-2-oxoethylidene]-beta-D-glucopyranosyl-(1->4)-3,6-dideoxy-3-methyl-alpha-L-mannopyranose

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	96.77%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.28%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.60%	85.14%
CHEMBL218	P21554	Cannabinoid CB1 receptor	90.31%	96.61%
CHEMBL5255	O00206	Toll-like receptor 4	89.53%	92.50%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	85.34%	91.24%
CHEMBL1293249	Q13887	Kruppel-like factor 5	84.47%	86.33%
CHEMBL2581	P07339	Cathepsin D	84.25%	98.95%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	83.51%	86.92%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.80%	94.33%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.77%	95.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.31%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.43%	89.00%
CHEMBL340	P08684	Cytochrome P450 3A4	80.04%	91.19%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 3035434
• LOTUS: LTS0207524
• wikiData: Q83023911