GalA(a1-4)aldehydo-L-gro-D-talHept

Details

• Internal ID: b1773a76-254f-471c-a4d6-7a4d2d875f19
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
• IUPAC Name: (2S,3R,4S,5R,6S)-3,4,5-trihydroxy-6-[(2S,3R,4S,5R,6S)-1,2,3,5,6-pentahydroxy-7-oxoheptan-4-yl]oxyoxane-2-carboxylic acid
• SMILES (Canonical): C(C(C(C(C(C(C=O)O)O)OC1C(C(C(C(O1)C(=O)O)O)O)O)O)O)O
• SMILES (Isomeric): C([C@@H]([C@H]([C@@H]([C@@H]([C@@H](C=O)O)O)O[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)C(=O)O)O)O)O)O)O)O
• InChI: InChI=1S/C13H22O13/c14-1-3(16)5(18)10(6(19)4(17)2-15)25-13-9(22)7(20)8(21)11(26-13)12(23)24/h1,3-11,13,15-22H,2H2,(H,23,24)/t3-,4+,5-,6-,7+,8-,9-,10-,11+,13+/m1/s1
• InChI Key: CTACCNONTMAGGQ-CLYUXJGASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₂₂O₁₃
• Molecular Weight: 386.31 g/mol
• Exact Mass: 386.10604075 g/mol
• Topological Polar Surface Area (TPSA): 235.00 Ų
• XlogP: -5.40

Synonyms

There are no found synonyms.

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
CHEMBL4040	P28482	MAP kinase ERK2	98.67%	83.82%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.23%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.74%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	87.40%	91.11%
CHEMBL2581	P07339	Cathepsin D	83.05%	98.95%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.22%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.50%	95.56%

Plants that contains it

• Tussilago farfara

Cross-Links

• PubChem: 163066027
• LOTUS: LTS0121748
• wikiData: Q104969663