[4,5-Dihydroxy-6-[5-hydroxy-2-methyl-4-octanoyloxy-6-[[7,25,26-trihydroxy-24-(hydroxymethyl)-5-methyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]oxan-3-yl]oxy-2-methyloxan-3-yl] decanoate

Details

• Internal ID: dba0a3fd-87b3-4966-af0a-ab054eb8b11e
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: [4,5-dihydroxy-6-[5-hydroxy-2-methyl-4-octanoyloxy-6-[[7,25,26-trihydroxy-24-(hydroxymethyl)-5-methyl-10-oxo-20-pentyl-2,4,9,21,23-pentaoxatricyclo[20.4.0.03,8]hexacosan-6-yl]oxy]oxan-3-yl]oxy-2-methyloxan-3-yl] decanoate
• SMILES (Canonical): CCCCCCCCCC(=O)OC1C(OC(C(C1O)O)OC2C(OC(C(C2OC(=O)CCCCCCC)O)OC3C(OC4C(C3O)OC(=O)CCCCCCCCCC(OC5C(O4)C(C(C(O5)CO)O)O)CCCCC)C)C)C
• SMILES (Isomeric): CCCCCCCCCC(=O)OC1C(OC(C(C1O)O)OC2C(OC(C(C2OC(=O)CCCCCCC)O)OC3C(OC4C(C3O)OC(=O)CCCCCCCCCC(OC5C(O4)C(C(C(O5)CO)O)O)CCCCC)C)C)C
• InChI: InChI=1S/C58H102O21/c1-7-10-13-15-17-22-27-31-40(60)74-49-35(4)69-55(46(66)45(49)65)78-51-37(6)70-56(48(68)52(51)75-41(61)32-26-20-14-11-8-2)77-50-36(5)71-57-54(47(50)67)76-42(62)33-28-23-19-16-18-21-25-30-38(29-24-12-9-3)72-58-53(79-57)44(64)43(63)39(34-59)73-58/h35-39,43-59,63-68H,7-34H2,1-6H3
• InChI Key: UFTNVQPMLJPZKQ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₈H₁₀₂O₂₁
• Molecular Weight: 1135.40 g/mol
• Exact Mass: 1134.69136026 g/mol
• Topological Polar Surface Area (TPSA): 294.00 Ų
• XlogP: 9.30

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	98.76%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.88%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.08%	96.09%
CHEMBL5255	O00206	Toll-like receptor 4	95.69%	92.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.99%	99.17%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	94.23%	100.00%
CHEMBL220	P22303	Acetylcholinesterase	94.13%	94.45%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	90.36%	95.50%
CHEMBL2996	Q05655	Protein kinase C delta	88.90%	97.79%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.82%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.61%	97.09%
CHEMBL3359	P21462	Formyl peptide receptor 1	88.20%	93.56%
CHEMBL3714130	P46095	G-protein coupled receptor 6	88.04%	97.36%
CHEMBL5043	Q6P179	Endoplasmic reticulum aminopeptidase 2	87.58%	91.81%
CHEMBL253	P34972	Cannabinoid CB2 receptor	87.26%	97.25%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	86.27%	90.24%
CHEMBL340	P08684	Cytochrome P450 3A4	85.66%	91.19%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.60%	86.33%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.00%	95.89%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	84.66%	92.62%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.01%	94.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.41%	95.56%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	83.15%	96.21%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	81.43%	92.08%
CHEMBL4072	P07858	Cathepsin B	81.26%	93.67%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	81.23%	82.50%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.93%	99.23%
CHEMBL218	P21554	Cannabinoid CB1 receptor	80.77%	96.61%
CHEMBL4227	P25090	Lipoxin A4 receptor	80.55%	100.00%
CHEMBL1968	P07099	Epoxide hydrolase 1	80.40%	98.57%

Plants that contains it

• Ipomoea purpurea

Cross-Links

• PubChem: 85092239
• LOTUS: LTS0036883
• wikiData: Q105272102