[(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-5-[(E)-3-[3-methoxy-4-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]prop-2-enoyl]oxy-3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxolan-3-yl] benzoate

Details

• Internal ID: 8876c4d5-6508-46a0-94fc-b3d0c9a2f128
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides
• IUPAC Name: [(2S,3S,4R,5R)-2-[(2R,3R,4S,5R,6R)-6-(acetyloxymethyl)-5-[(E)-3-[3-methoxy-4-[(3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyphenyl]prop-2-enoyl]oxy-3,4-bis[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy]oxan-2-yl]oxy-4-hydroxy-5-(hydroxymethyl)-2-[[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]oxymethyl]oxolan-3-yl] benzoate
• InChI: InChI=1S/C58H72O32/c1-25-39(66)43(70)46(73)54(80-25)81-31-16-11-28(19-32(31)77-3)13-18-38(65)85-49-36(23-78-26(2)62)84-57(51(87-56-48(75)45(72)41(68)34(21-60)83-56)50(49)86-55-47(74)44(71)40(67)33(20-59)82-55)90-58(24-79-37(64)17-12-27-9-14-30(63)15-10-27)52(42(69)35(22-61)89-58)88-53(76)29-7-5-4-6-8-29/h4-19,25,33-36,39-52,54-57,59-61,63,66-75H,20-24H2,1-3H3/b17-12+,18-13+/t25-,33+,34+,35+,36+,39-,40+,41+,42+,43+,44-,45-,46+,47+,48+,49+,50-,51+,52-,54?,55-,56-,57+,58-/m0/s1
• InChI Key: CRBQEZWKYRDLSX-XIGAGBQJSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₈H₇₂O₃₂
• Molecular Weight: 1281.20 g/mol
• Exact Mass: 1280.4006701 g/mol
• Topological Polar Surface Area (TPSA): 481.00 Ų
• XlogP: -2.10

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
CHEMBL1293249	Q13887	Kruppel-like factor 5	99.59%	86.33%
CHEMBL1951	P21397	Monoamine oxidase A	99.56%	91.49%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	98.10%	96.00%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.86%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	97.28%	85.14%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.19%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	95.46%	89.00%
CHEMBL2716	Q8WUI4	Histone deacetylase 7	95.03%	89.44%
CHEMBL2581	P07339	Cathepsin D	92.94%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.79%	99.17%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	90.37%	83.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.15%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	87.94%	94.73%
CHEMBL4208	P20618	Proteasome component C5	87.87%	90.00%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	87.76%	89.67%
CHEMBL3194	P02766	Transthyretin	87.53%	90.71%
CHEMBL340	P08684	Cytochrome P450 3A4	86.70%	91.19%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	86.64%	97.33%
CHEMBL3714130	P46095	G-protein coupled receptor 6	86.46%	97.36%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.13%	95.89%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.40%	95.50%
CHEMBL2535	P11166	Glucose transporter	85.30%	98.75%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.12%	91.07%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.10%	97.14%
CHEMBL5028	O14672	ADAM10	82.78%	97.50%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	82.48%	97.31%
CHEMBL5255	O00206	Toll-like receptor 4	82.13%	92.50%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 163192172
• LOTUS: LTS0067256
• wikiData: Q104968431