[(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] (2S,3aR,4S,4'S,5'R,6S,7aR)-3a,4-dihydroxy-4'-(4-hydroxybenzoyl)oxy-5'-methyl-3-oxospiro[5,6,7,7a-tetrahydro-4H-1-benzofuran-2,2'-oxane]-6-carboxylate

Details

• Internal ID: 246ba22c-7bf2-4da2-bb92-6769f97a7353
• Taxonomy: Lipids and lipid-like molecules > Fatty Acyls > Fatty acyl glycosides > Fatty acyl glycosides of mono- and disaccharides
• IUPAC Name: [(2S,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl] (2S,3aR,4S,4'S,5'R,6S,7aR)-3a,4-dihydroxy-4'-(4-hydroxybenzoyl)oxy-5'-methyl-3-oxospiro[5,6,7,7a-tetrahydro-4H-1-benzofuran-2,2'-oxane]-6-carboxylate
• SMILES (Canonical): CC1COC2(CC1OC(=O)C3=CC=C(C=C3)O)C(=O)C4(C(CC(CC4O2)C(=O)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)O)O
• SMILES (Isomeric): C[C@@H]1CO[C@]2(C[C@@H]1OC(=O)C3=CC=C(C=C3)O)C(=O)[C@]4([C@H](C[C@@H](C[C@H]4O2)C(=O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O)O
• InChI: InChI=1S/C33H44O20/c1-12-11-47-32(8-16(12)48-27(43)13-2-4-15(36)5-3-13)31(45)33(46)19(37)6-14(7-20(33)53-32)28(44)52-30-26(24(41)22(39)18(10-35)50-30)51-29-25(42)23(40)21(38)17(9-34)49-29/h2-5,12,14,16-26,29-30,34-42,46H,6-11H2,1H3/t12-,14+,16+,17-,18-,19+,20-,21-,22-,23+,24+,25-,26-,29+,30+,32+,33-/m1/s1
• InChI Key: MXGZXGGMUXNJQR-RGNMAXIJSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₄₄O₂₀
• Molecular Weight: 760.70 g/mol
• Exact Mass: 760.24259379 g/mol
• Topological Polar Surface Area (TPSA): 318.00 Ų
• XlogP: -3.00

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.16%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	98.16%	91.49%
CHEMBL2581	P07339	Cathepsin D	95.52%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.96%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.36%	86.33%
CHEMBL218	P21554	Cannabinoid CB1 receptor	92.77%	96.61%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.29%	97.09%
CHEMBL211	P08172	Muscarinic acetylcholine receptor M2	90.88%	94.97%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	90.51%	94.23%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	87.89%	85.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.20%	95.89%
CHEMBL340	P08684	Cytochrome P450 3A4	86.76%	91.19%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	86.44%	96.21%
CHEMBL3232685	O00257	E3 SUMO-protein ligase CBX4	86.28%	93.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.83%	89.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.54%	100.00%
CHEMBL4208	P20618	Proteasome component C5	84.46%	90.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.34%	95.56%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.53%	95.89%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	82.33%	96.90%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.16%	94.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	82.05%	97.25%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.83%	95.50%
CHEMBL5255	O00206	Toll-like receptor 4	81.19%	92.50%
CHEMBL3437	Q16853	Amine oxidase, copper containing	81.06%	94.00%
CHEMBL245	P20309	Muscarinic acetylcholine receptor M3	80.88%	97.53%

Plants that contains it

• Phyllanthus emblica

Cross-Links

• PubChem: 44139125
• LOTUS: LTS0041812
• wikiData: Q105174123