[6-[4,5-dihydroxy-3-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3a,4-dihydroxy-5'-methyl-3,8-dioxospiro[5,5a,6,7,8a,8b-hexahydro-4H-thieno[3,2-g][1]benzofuran-2,2'-oxane]-4'-yl] 4-hydroxybenzoate

Details

• Internal ID: 3c8042db-66e9-4143-ac10-feef6d984399
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: [6-[4,5-dihydroxy-3-[5-hydroxy-6-(hydroxymethyl)-3,4-bis[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxy]oxan-2-yl]oxy-6-methyloxan-2-yl]oxy-3a,4-dihydroxy-5'-methyl-3,8-dioxospiro[5,5a,6,7,8a,8b-hexahydro-4H-thieno[3,2-g][1]benzofuran-2,2'-oxane]-4'-yl] 4-hydroxybenzoate
• SMILES (Canonical): CC1COC2(CC1OC(=O)C3=CC=C(C=C3)O)C(=O)C4(C(CC5C(CS(=O)C5C4O2)OC6C(C(C(C(O6)C)O)O)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)C)O)O)O)OC9C(C(C(C(O9)C)O)O)O)O)O
• SMILES (Isomeric): CC1COC2(CC1OC(=O)C3=CC=C(C=C3)O)C(=O)C4(C(CC5C(CS(=O)C5C4O2)OC6C(C(C(C(O6)C)O)O)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)C)O)O)O)OC9C(C(C(C(O9)C)O)O)O)O)O
• InChI: InChI=1S/C46H66O27S/c1-14-12-63-45(10-21(14)67-39(59)18-5-7-19(48)8-6-18)44(60)46(61)24(49)9-20-23(13-74(62)37(20)38(46)73-45)69-42-35(31(56)27(52)17(4)66-42)71-43-36(72-41-33(58)30(55)26(51)16(3)65-41)34(28(53)22(11-47)68-43)70-40-32(57)29(54)25(50)15(2)64-40/h5-8,14-17,20-38,40-43,47-58,61H,9-13H2,1-4H3
• InChI Key: YOINERIUJCXCQM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₆H₆₆O₂₇S
• Molecular Weight: 1083.10 g/mol
• Exact Mass: 1082.35121800 g/mol
• Topological Polar Surface Area (TPSA): 435.00 Ų
• XlogP: -5.90

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
CHEMBL1951	P21397	Monoamine oxidase A	99.67%	91.49%
CHEMBL211	P08172	Muscarinic acetylcholine receptor M2	96.58%	94.97%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.30%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.17%	98.95%
CHEMBL3714130	P46095	G-protein coupled receptor 6	95.98%	97.36%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.12%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.24%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.37%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.22%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	90.35%	91.19%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	90.01%	94.23%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.17%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.44%	94.00%
CHEMBL218	P21554	Cannabinoid CB1 receptor	87.24%	96.61%
CHEMBL245	P20309	Muscarinic acetylcholine receptor M3	86.97%	97.53%
CHEMBL226	P30542	Adenosine A1 receptor	86.38%	95.93%
CHEMBL3232685	O00257	E3 SUMO-protein ligase CBX4	85.90%	93.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	85.58%	99.17%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	85.05%	91.24%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.87%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	84.69%	95.56%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	83.74%	95.83%
CHEMBL5255	O00206	Toll-like receptor 4	82.49%	92.50%
CHEMBL5852	Q96P65	Pyroglutamylated RFamide peptide receptor	82.31%	85.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.62%	95.89%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	81.54%	91.07%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.53%	96.90%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	80.32%	96.21%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.24%	99.23%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 73307094
• LOTUS: LTS0069371
• wikiData: Q105351331