[(2S,3S,4S,5R,6S)-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-(2-methylpropanoyloxy)oxan-2-yl]oxy-5-hydroxy-2-methyl-6-[[(1R,3S,5S,6S,7S,19S,21R,23S,24S,25R,26R)-24,25,26-trihydroxy-5,23-dimethyl-9-oxo-19-pentyl-2,4,8,20,22-pentaoxatricyclo[19.2.2.13,7]hexacosan-6-yl]oxy]oxan-4-yl] (2S)-2-methylbutanoate

Details

• Internal ID: 4e13b8c7-bf01-4e7b-8092-f43edd30228d
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: [(2S,3S,4S,5R,6S)-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-(2-methylpropanoyloxy)oxan-2-yl]oxy-5-hydroxy-2-methyl-6-[[(1R,3S,5S,6S,7S,19S,21R,23S,24S,25R,26R)-24,25,26-trihydroxy-5,23-dimethyl-9-oxo-19-pentyl-2,4,8,20,22-pentaoxatricyclo[19.2.2.13,7]hexacosan-6-yl]oxy]oxan-4-yl] (2S)-2-methylbutanoate
• SMILES (Canonical): CCCCCC1CCCCCCCCCC(=O)OC2C(C(OC(C2OC3C(C(C(C(O3)C)OC4C(C(C(C(O4)C)OC(=O)C(C)C)O)O)OC(=O)C(C)CC)O)C)OC5C(OC(O1)C(C5O)O)C)O
• SMILES (Isomeric): CCCCC[C@H]1CCCCCCCCCC(=O)O[C@H]2[C@H]([C@@H](O[C@H]([C@@H]2O[C@H]3[C@@H]([C@@H]([C@H]([C@@H](O3)C)O[C@H]4[C@@H]([C@@H]([C@H]([C@@H](O4)C)OC(=O)C(C)C)O)O)OC(=O)[C@@H](C)CC)O)C)O[C@H]5[C@@H](O[C@@H](O1)[C@@H]([C@@H]5O)O)C)O
• InChI: InChI=1S/C49H84O20/c1-10-12-18-21-30-22-19-16-14-13-15-17-20-23-31(50)64-42-36(55)48(67-39-27(7)59-46(63-30)34(53)33(39)52)61-28(8)40(42)69-49-37(56)43(66-45(58)25(5)11-2)41(29(9)62-49)68-47-35(54)32(51)38(26(6)60-47)65-44(57)24(3)4/h24-30,32-43,46-49,51-56H,10-23H2,1-9H3/t25-,26-,27-,28-,29-,30-,32-,33-,34+,35+,36+,37+,38-,39-,40-,41-,42-,43-,46-,47-,48-,49-/m0/s1
• InChI Key: KGCDKHUXQPWIMR-SEJMAIFUSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₉H₈₄O₂₀
• Molecular Weight: 993.20 g/mol
• Exact Mass: 992.55559506 g/mol
• Topological Polar Surface Area (TPSA): 274.00 Ų
• XlogP: 5.20

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	99.21%	98.95%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.64%	97.25%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.12%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.00%	96.09%
CHEMBL1914	P06276	Butyrylcholinesterase	94.95%	95.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	94.18%	92.62%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	93.84%	90.24%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	92.80%	96.47%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	92.35%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.41%	89.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	89.09%	93.56%
CHEMBL5255	O00206	Toll-like receptor 4	88.54%	92.50%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	88.16%	83.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.06%	90.71%
CHEMBL5608	Q16288	NT-3 growth factor receptor	87.98%	95.89%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	86.96%	96.77%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.90%	99.17%
CHEMBL1968	P07099	Epoxide hydrolase 1	86.61%	98.57%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	86.08%	96.38%
CHEMBL3137262	O60341	LSD1/CoREST complex	85.83%	97.09%
CHEMBL340	P08684	Cytochrome P450 3A4	85.30%	91.19%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	85.26%	94.33%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	84.40%	98.75%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.24%	95.50%
CHEMBL1293249	Q13887	Kruppel-like factor 5	82.25%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.25%	95.56%
CHEMBL3714130	P46095	G-protein coupled receptor 6	82.14%	97.36%

Plants that contains it

• Decalobanthus mammosus

Cross-Links

• PubChem: 10533985
• LOTUS: LTS0052663
• wikiData: Q105140679