GalA(a1-3)8-deoxy-aldehydo-D-ery-L-allOct

Details

• Internal ID: 0d6435d3-8fa0-436a-9633-50268429627f
• 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,3S,4S,5S,6R,7R)-2,4,5,6,7-pentahydroxy-1-oxooctan-3-yl]oxyoxane-2-carboxylic acid
• SMILES (Canonical): CC(C(C(C(C(C(C=O)O)OC1C(C(C(C(O1)C(=O)O)O)O)O)O)O)O)O
• SMILES (Isomeric): C[C@H]([C@H]([C@@H]([C@@H]([C@@H]([C@@H](C=O)O)O[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)C(=O)O)O)O)O)O)O)O)O
• InChI: InChI=1S/C14H24O13/c1-3(16)5(18)6(19)8(21)11(4(17)2-15)26-14-10(23)7(20)9(22)12(27-14)13(24)25/h2-12,14,16-23H,1H3,(H,24,25)/t3-,4-,5-,6+,7+,8+,9-,10-,11-,12+,14+/m1/s1
• InChI Key: BJVOBVLCAZQGHB-ADZAZPRFSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₂₄O₁₃
• Molecular Weight: 400.33 g/mol
• Exact Mass: 400.12169082 g/mol
• Topological Polar Surface Area (TPSA): 235.00 Ų
• XlogP: -5.00

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.41%	96.09%
CHEMBL2581	P07339	Cathepsin D	85.28%	98.95%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	84.99%	96.47%
CHEMBL3401	O75469	Pregnane X receptor	83.65%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.51%	95.56%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	83.50%	85.14%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.12%	99.17%
CHEMBL4208	P20618	Proteasome component C5	81.00%	90.00%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	80.62%	92.78%

Plants that contains it

• Tussilago farfara

Cross-Links

• PubChem: 163069055
• LOTUS: LTS0032350
• wikiData: Q104937382