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

Details

• Internal ID: 44ec8ed0-a234-4b52-acac-e6f5f38377c4
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: [(2S,3R,4S,5S,6R)-3-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl] (2S,3aR,4S,4'S,5'R,6S,7aR)-4'-benzoyloxy-3a,4-dihydroxy-5'-methyl-3-oxospiro[5,6,7,7a-tetrahydro-4H-1-benzofuran-2,2'-oxane]-6-carboxylate
• SMILES (Canonical): CC1COC2(CC1OC(=O)C3=CC=CC=C3)C(=O)C4(C(CC(CC4O2)C(=O)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)OC7C(C(C(CO7)O)O)O)O)O)O
• SMILES (Isomeric): C[C@@H]1CO[C@]2(C[C@@H]1OC(=O)C3=CC=CC=C3)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[C@H]7[C@@H]([C@H]([C@H](CO7)O)O)O)O)O)O
• InChI: InChI=1S/C38H52O23/c1-14-12-54-37(9-18(14)55-31(49)15-5-3-2-4-6-15)36(51)38(52)21(42)7-16(8-22(38)61-37)32(50)60-35-30(26(46)24(44)19(10-39)57-35)59-34-28(48)29(25(45)20(11-40)56-34)58-33-27(47)23(43)17(41)13-53-33/h2-6,14,16-30,33-35,39-48,52H,7-13H2,1H3/t14-,16+,17+,18+,19-,20-,21+,22-,23+,24-,25-,26+,27-,28-,29+,30-,33+,34+,35+,37+,38-/m1/s1
• InChI Key: AGCHNHOAUSMARW-PHMYYADASA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₅₂O₂₃
• Molecular Weight: 876.80 g/mol
• Exact Mass: 876.28993790 g/mol
• Topological Polar Surface Area (TPSA): 357.00 Ų
• XlogP: -4.20

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	97.96%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.89%	98.95%
CHEMBL218	P21554	Cannabinoid CB1 receptor	96.77%	96.61%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.69%	86.33%
CHEMBL1951	P21397	Monoamine oxidase A	96.65%	91.49%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	95.95%	94.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.18%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	94.13%	90.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.92%	95.56%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	90.66%	94.08%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	90.42%	95.50%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.34%	97.09%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	85.96%	94.62%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.81%	85.14%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	85.68%	96.00%
CHEMBL5028	O14672	ADAM10	85.50%	97.50%
CHEMBL211	P08172	Muscarinic acetylcholine receptor M2	85.28%	94.97%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	85.25%	83.00%
CHEMBL340	P08684	Cytochrome P450 3A4	82.89%	91.19%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	82.85%	100.00%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	81.73%	97.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.73%	99.23%
CHEMBL2095172	P14867	GABA-A receptor; alpha-1/beta-2/gamma-2	80.52%	92.67%

Plants that contains it

• Phyllanthus emblica

Cross-Links

• PubChem: 162948427
• LOTUS: LTS0055789
• wikiData: Q104911695