[5-[5-Hydroxy-6-methyl-4-(2-methylpropanoyloxy)-3-(3-phenylprop-2-enoyloxy)oxan-2-yl]oxy-6-methyl-2-[(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]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] 2-methylbutanoate

Details

• Internal ID: b19a882b-84b4-4611-b7e1-0e7637ec0d3f
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: [5-[5-hydroxy-6-methyl-4-(2-methylpropanoyloxy)-3-(3-phenylprop-2-enoyloxy)oxan-2-yl]oxy-6-methyl-2-[(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]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] 2-methylbutanoate
• SMILES (Canonical): CCCCCC1CCCCCCCCCC(=O)OC2C(C(OC(C2OC3C(C(C(C(O3)C)OC4C(C(C(C(O4)C)O)OC(=O)C(C)C)OC(=O)C=CC5=CC=CC=C5)OC6C(C(C(C(O6)C)O)O)O)OC(=O)C(C)CC)C)OC7C(C(C(OC7O1)C)O)O)O
• SMILES (Isomeric): CCCCCC1CCCCCCCCCC(=O)OC2C(C(OC(C2OC3C(C(C(C(O3)C)OC4C(C(C(C(O4)C)O)OC(=O)C(C)C)OC(=O)C=CC5=CC=CC=C5)OC6C(C(C(C(O6)C)O)O)O)OC(=O)C(C)CC)C)OC7C(C(C(OC7O1)C)O)O)O
• InChI: InChI=1S/C64H100O25/c1-11-13-20-27-40-28-23-17-15-14-16-18-24-29-41(65)82-53-49(73)61(88-54-47(71)44(68)35(7)77-62(54)81-40)79-37(9)50(53)86-64-57(85-59(75)33(5)12-2)55(89-60-48(72)46(70)43(67)34(6)76-60)51(38(10)80-64)87-63-56(83-42(66)31-30-39-25-21-19-22-26-39)52(45(69)36(8)78-63)84-58(74)32(3)4/h19,21-22,25-26,30-38,40,43-57,60-64,67-73H,11-18,20,23-24,27-29H2,1-10H3
• InChI Key: SNEDYVMYDFOKJF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₄H₁₀₀O₂₅
• Molecular Weight: 1269.50 g/mol
• Exact Mass: 1268.65536867 g/mol
• Topological Polar Surface Area (TPSA): 339.00 Ų
• XlogP: 6.80

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	99.48%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.66%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.84%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	95.89%	95.56%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.13%	96.09%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	94.95%	83.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	94.56%	96.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	94.33%	92.62%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.90%	89.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	91.47%	93.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.66%	99.17%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	88.35%	100.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	88.00%	96.47%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	87.66%	91.71%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.52%	97.09%
CHEMBL3401	O75469	Pregnane X receptor	86.42%	94.73%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.01%	95.50%
CHEMBL3714130	P46095	G-protein coupled receptor 6	85.38%	97.36%
CHEMBL1951	P21397	Monoamine oxidase A	83.81%	91.49%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.37%	95.89%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	83.19%	96.37%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	82.71%	90.71%
CHEMBL5805	Q9NR97	Toll-like receptor 8	82.61%	96.25%
CHEMBL5028	O14672	ADAM10	82.27%	97.50%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	81.83%	93.00%
CHEMBL5957	P21589	5'-nucleotidase	80.56%	97.78%
CHEMBL5255	O00206	Toll-like receptor 4	80.11%	92.50%

Plants that contains it

• Ipomoea batatas

Cross-Links

• PubChem: 74336637
• LOTUS: LTS0160791
• wikiData: Q105256366