alangionoside A

Details

• Internal ID: 650e0342-9e9d-427e-ab10-463ebc4a3a29
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
• IUPAC Name: (2R,3R,4S,5S,6R)-2-[(E,2R)-4-[(1S,4S,6R)-1,4-dihydroxy-2,2,6-trimethylcyclohexyl]but-3-en-2-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC1CC(CC(C1(C=CC(C)OC2C(C(C(C(O2)CO)O)O)O)O)(C)C)O
• SMILES (Isomeric): C[C@@H]1C[C@@H](CC([C@]1(/C=C/[C@@H](C)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)(C)C)O
• InChI: InChI=1S/C19H34O8/c1-10-7-12(21)8-18(3,4)19(10,25)6-5-11(2)26-17-16(24)15(23)14(22)13(9-20)27-17/h5-6,10-17,20-25H,7-9H2,1-4H3/b6-5+/t10-,11-,12+,13-,14-,15+,16-,17-,19-/m1/s1
• InChI Key: MRPDHXXPDCVBPQ-QEKTYAEASA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₃₄O₈
• Molecular Weight: 390.50 g/mol
• Exact Mass: 390.22536804 g/mol
• Topological Polar Surface Area (TPSA): 140.00 Ų
• XlogP: -0.30

Synonyms

• MLS000563038
• CHEMBL1366071
• HMS2268A18
• AKOS040735687
• 156199-49-4
• SMR001215814

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
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.46%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.76%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.02%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	96.59%	95.93%
CHEMBL2996	Q05655	Protein kinase C delta	89.75%	97.79%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.72%	97.09%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	88.69%	92.86%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	84.58%	96.47%
CHEMBL218	P21554	Cannabinoid CB1 receptor	84.17%	96.61%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	83.65%	92.32%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	82.71%	95.83%
CHEMBL2581	P07339	Cathepsin D	82.66%	98.95%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.78%	95.89%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	81.71%	85.14%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.79%	100.00%

Plants that contains it

• Alangium platanifolium
• Alangium premnifolium
• Elaeocarpus japonicus
• Laurus nobilis
• Sedum sarmentosum

Cross-Links

• PubChem: 21630900
• LOTUS: LTS0229179
• wikiData: Q105170792