methyl (1S,3R,3aS,7R,7aR)-1-acetyloxy-3-hydroxy-1-methyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,3a,6,7,7a-hexahydroindene-4-carboxylate

Details

• Internal ID: 94dea4a2-e970-4584-b7db-766688225609
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
• IUPAC Name: methyl (1S,3R,3aS,7R,7aR)-1-acetyloxy-3-hydroxy-1-methyl-7-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,3a,6,7,7a-hexahydroindene-4-carboxylate
• SMILES (Canonical): CC(=O)OC1(CC(C2C1C(CC=C2C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O)O)C
• SMILES (Isomeric): CC(=O)O[C@]1(C[C@H]([C@H]2[C@@H]1[C@@H](CC=C2C(=O)OC)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O)C
• InChI: InChI=1S/C20H30O11/c1-8(22)31-20(2)6-10(23)13-9(18(27)28-3)4-5-11(14(13)20)29-19-17(26)16(25)15(24)12(7-21)30-19/h4,10-17,19,21,23-26H,5-7H2,1-3H3/t10-,11-,12-,13+,14+,15-,16+,17-,19-,20+/m1/s1
• InChI Key: DLCPQHIYLKWMLP-QAEOZELXSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₃₀O₁₁
• Molecular Weight: 446.40 g/mol
• Exact Mass: 446.17881177 g/mol
• Topological Polar Surface Area (TPSA): 172.00 Ų
• XlogP: -1.60

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	99.48%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	98.76%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.77%	85.14%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.80%	94.45%
CHEMBL221	P23219	Cyclooxygenase-1	90.63%	90.17%
CHEMBL3401	O75469	Pregnane X receptor	89.59%	94.73%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.36%	97.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.45%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.58%	95.89%
CHEMBL2581	P07339	Cathepsin D	83.54%	98.95%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	83.48%	94.33%
CHEMBL4208	P20618	Proteasome component C5	83.44%	90.00%
CHEMBL5028	O14672	ADAM10	82.26%	97.50%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.83%	95.50%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.73%	96.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	81.44%	91.24%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.41%	100.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.01%	92.62%

Plants that contains it

• Barleria trispinosa

Cross-Links

• PubChem: 163025403
• LOTUS: LTS0079003
• wikiData: Q104984147