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

Details

• Internal ID: 4052e603-e6b0-47fc-9dc7-46ace9cc2ea5
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: [5-[3-hydroxy-6-methyl-5-(2-methylpropanoyloxy)-4-(3-phenylprop-2-enoyloxy)oxan-2-yl]oxy-6-methyl-2-[[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]-4-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl] 2-methylbutanoate
• SMILES (Canonical): CCCCCC1CCCCCCCCCC(=O)OC2C(C(C(OC2OC3C(C(C(OC3O1)CO)O)O)C)OC4C(C(C(C(O4)C)OC5C(C(C(C(O5)C)OC(=O)C(C)C)OC(=O)C=CC6=CC=CC=C6)O)OC7C(C(C(C(O7)C)O)O)O)OC(=O)C(C)CC)O
• SMILES (Isomeric): CCCCCC1CCCCCCCCCC(=O)OC2C(C(C(OC2OC3C(C(C(OC3O1)CO)O)O)C)OC4C(C(C(C(O4)C)OC5C(C(C(C(O5)C)OC(=O)C(C)C)OC(=O)C=CC6=CC=CC=C6)O)OC7C(C(C(C(O7)C)O)O)O)OC(=O)C(C)CC)O
• InChI: InChI=1S/C64H100O26/c1-10-12-19-26-39-27-22-16-14-13-15-17-23-28-41(66)84-55-48(73)50(35(7)79-62(55)89-54-46(71)44(69)40(31-65)82-63(54)81-39)87-64-57(86-59(76)33(5)11-2)56(90-60-47(72)45(70)43(68)34(6)77-60)52(37(9)80-64)88-61-49(74)53(51(36(8)78-61)85-58(75)32(3)4)83-42(67)30-29-38-24-20-18-21-25-38/h18,20-21,24-25,29-30,32-37,39-40,43-57,60-65,68-74H,10-17,19,22-23,26-28,31H2,1-9H3
• InChI Key: DUXDYOZDCAEBFF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₆₄H₁₀₀O₂₆
• Molecular Weight: 1285.50 g/mol
• Exact Mass: 1284.65028329 g/mol
• Topological Polar Surface Area (TPSA): 359.00 Ų
• XlogP: 6.30

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	99.52%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.86%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	97.48%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	96.65%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	96.21%	96.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.90%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	94.06%	89.00%
CHEMBL3359	P21462	Formyl peptide receptor 1	93.04%	93.56%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	91.86%	83.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.42%	97.09%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	90.83%	92.62%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.20%	99.17%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	89.09%	100.00%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	88.90%	96.47%
CHEMBL3714130	P46095	G-protein coupled receptor 6	87.91%	97.36%
CHEMBL3401	O75469	Pregnane X receptor	87.16%	94.73%
CHEMBL218	P21554	Cannabinoid CB1 receptor	86.32%	96.61%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	86.19%	91.71%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.96%	93.00%
CHEMBL3004	P33527	Multidrug resistance-associated protein 1	84.95%	96.37%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.69%	95.50%
CHEMBL5028	O14672	ADAM10	81.86%	97.50%
CHEMBL5805	Q9NR97	Toll-like receptor 8	81.11%	96.25%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	80.45%	99.23%
CHEMBL5255	O00206	Toll-like receptor 4	80.24%	92.50%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	80.12%	94.08%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.12%	95.89%

Plants that contains it

• Ipomoea batatas

Cross-Links

• PubChem: 74818141
• LOTUS: LTS0194702
• wikiData: Q104989587