[5-Hydroxy-2-methyl-6-[[24,25,31,32-tetrahydroxy-5,23,30-trimethyl-33-(2-methylbutanoyloxy)-9-oxo-19-pentyl-2,4,8,20,22,27,29-heptaoxatetracyclo[26.2.2.13,7.021,26]tritriacontan-6-yl]oxy]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] 2-methylbutanoate

Details

• Internal ID: fa9e5240-81c5-4df4-ad82-85926f48adc0
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: [5-hydroxy-2-methyl-6-[[24,25,31,32-tetrahydroxy-5,23,30-trimethyl-33-(2-methylbutanoyloxy)-9-oxo-19-pentyl-2,4,8,20,22,27,29-heptaoxatetracyclo[26.2.2.13,7.021,26]tritriacontan-6-yl]oxy]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] 2-methylbutanoate
• SMILES (Canonical): CCCCCC1CCCCCCCCCC(=O)OC2C(C(OC(C2OC(=O)C(C)CC)OC3C(OC(C(C3O)O)OC4C(C(C(OC4O1)C)O)O)C)C)OC5C(C(C(C(O5)C)OC(=O)C(C)CC)OC6C(C(C(C(O6)C)O)O)O)O
• SMILES (Isomeric): CCCCCC1CCCCCCCCCC(=O)OC2C(C(OC(C2OC(=O)C(C)CC)OC3C(OC(C(C3O)O)OC4C(C(C(OC4O1)C)O)O)C)C)OC5C(C(C(C(O5)C)OC(=O)C(C)CC)OC6C(C(C(C(O6)C)O)O)O)O
• InChI: InChI=1S/C56H96O24/c1-11-14-20-23-33-24-21-18-16-15-17-19-22-25-34(57)74-48-45(78-54-42(65)46(44(31(9)71-54)75-50(66)26(4)12-2)79-52-40(63)37(60)35(58)28(6)68-52)32(10)72-56(49(48)76-51(67)27(5)13-3)77-43-30(8)70-53(41(64)39(43)62)80-47-38(61)36(59)29(7)69-55(47)73-33/h26-33,35-49,52-56,58-65H,11-25H2,1-10H3
• InChI Key: XYFRDSCAGIKHED-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₆H₉₆O₂₄
• Molecular Weight: 1153.30 g/mol
• Exact Mass: 1152.62915392 g/mol
• Topological Polar Surface Area (TPSA): 333.00 Ų
• XlogP: 4.50

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	99.05%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.40%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.53%	96.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.85%	97.25%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	93.72%	96.38%
CHEMBL4462	Q8IXJ6	NAD-dependent deacetylase sirtuin 2	92.62%	90.24%
CHEMBL3359	P21462	Formyl peptide receptor 1	92.41%	93.56%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	91.90%	92.62%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	91.82%	96.47%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	91.68%	100.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	90.21%	90.71%
CHEMBL5255	O00206	Toll-like receptor 4	89.46%	92.50%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.29%	99.17%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	88.24%	94.33%
CHEMBL4072	P07858	Cathepsin B	87.76%	93.67%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.07%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.86%	95.89%
CHEMBL340	P08684	Cytochrome P450 3A4	86.13%	91.19%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	84.43%	98.75%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	84.02%	83.00%
CHEMBL1968	P07099	Epoxide hydrolase 1	83.31%	98.57%
CHEMBL3401	O75469	Pregnane X receptor	83.28%	94.73%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	82.89%	96.77%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	82.27%	95.64%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.54%	97.09%
CHEMBL2514	O95665	Neurotensin receptor 2	80.60%	100.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.48%	95.56%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.17%	96.90%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	80.01%	82.50%

Plants that contains it

• Ipomoea murucoides

Cross-Links

• PubChem: 162962057
• LOTUS: LTS0188579
• wikiData: Q105344464