[3-[3,4-Dihydroxy-6-methyl-5-(2-methylbutanoyloxy)oxan-2-yl]oxy-5-hydroxy-2-methyl-6-[(4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl)oxy]oxan-4-yl] decanoate

Details

• Internal ID: 38f46237-ee40-417e-9307-4a57f235da85
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: [3-[3,4-dihydroxy-6-methyl-5-(2-methylbutanoyloxy)oxan-2-yl]oxy-5-hydroxy-2-methyl-6-[(4,5,26-trihydroxy-6,24-dimethyl-20-oxo-10-pentyl-2,7,9,21,25-pentaoxatricyclo[20.3.1.03,8]hexacosan-23-yl)oxy]oxan-4-yl] decanoate
• SMILES (Canonical): CCCCCCCCCC(=O)OC1C(C(OC(C1OC2C(C(C(C(O2)C)OC(=O)C(C)CC)O)O)C)OC3C(OC4C(C3OC(=O)CCCCCCCCCC(OC5C(O4)C(C(C(O5)C)O)O)CCCCC)O)C)O
• SMILES (Isomeric): CCCCCCCCCC(=O)OC1C(C(OC(C1OC2C(C(C(C(O2)C)OC(=O)C(C)CC)O)O)C)OC3C(OC4C(C3OC(=O)CCCCCCCCCC(OC5C(O4)C(C(C(O5)C)O)O)CCCCC)O)C)O
• InChI: InChI=1S/C55H96O20/c1-9-12-14-15-17-21-25-29-37(56)70-48-43(62)53(67-34(7)46(48)73-52-42(61)41(60)45(33(6)66-52)72-51(64)31(4)11-3)74-47-35(8)68-54-44(63)49(47)71-38(57)30-26-22-19-16-18-20-24-28-36(27-23-13-10-2)69-55-50(75-54)40(59)39(58)32(5)65-55/h31-36,39-50,52-55,58-63H,9-30H2,1-8H3
• InChI Key: FXXHXZAOBHOCMZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₅H₉₆O₂₀
• Molecular Weight: 1077.30 g/mol
• Exact Mass: 1076.64949545 g/mol
• Topological Polar Surface Area (TPSA): 274.00 Ų
• XlogP: 8.20

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
CHEMBL2581	P07339	Cathepsin D	99.22%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.99%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.36%	91.11%
CHEMBL5255	O00206	Toll-like receptor 4	96.08%	92.50%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.77%	97.25%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	94.25%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.56%	99.17%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	92.64%	92.62%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	91.84%	96.47%
CHEMBL3359	P21462	Formyl peptide receptor 1	91.38%	93.56%
CHEMBL2996	Q05655	Protein kinase C delta	91.30%	97.79%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	90.65%	90.71%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	90.31%	90.24%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.00%	89.00%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	88.89%	96.38%
CHEMBL1968	P07099	Epoxide hydrolase 1	88.29%	98.57%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.70%	95.89%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	87.30%	83.00%
CHEMBL340	P08684	Cytochrome P450 3A4	85.90%	91.19%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	85.08%	94.33%
CHEMBL1914	P06276	Butyrylcholinesterase	84.88%	95.00%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	84.76%	96.25%
CHEMBL3714130	P46095	G-protein coupled receptor 6	84.57%	97.36%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.43%	97.09%
CHEMBL4227	P25090	Lipoxin A4 receptor	84.35%	100.00%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	83.83%	82.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.08%	86.33%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	82.65%	95.64%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.29%	96.77%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.84%	95.50%
CHEMBL4072	P07858	Cathepsin B	81.48%	93.67%
CHEMBL299	P17252	Protein kinase C alpha	81.46%	98.03%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.53%	95.56%
CHEMBL5103	Q969S8	Histone deacetylase 10	80.17%	90.08%

Plants that contains it

• Ipomoea imperati

Cross-Links

• PubChem: 163035775
• LOTUS: LTS0045602
• wikiData: Q105004344