bis[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (2S)-2-[(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-3,5-dihydroxy-4-[(Z)-3-phenylprop-2-enoyl]oxyoxan-2-yl]oxy-2-[(2S)-butan-2-yl]butanedioate

Details

• Internal ID: bda80f76-04c6-48f8-8d03-44507c313fa5
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: bis[[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl] (2S)-2-[(2S,3R,4S,5R,6R)-6-(acetyloxymethyl)-3,5-dihydroxy-4-[(Z)-3-phenylprop-2-enoyl]oxyoxan-2-yl]oxy-2-[(2S)-butan-2-yl]butanedioate
• SMILES (Canonical): CCC(C)C(CC(=O)OCC1=CC=C(C=C1)OC2C(C(C(C(O2)CO)O)O)O)(C(=O)OCC3=CC=C(C=C3)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)COC(=O)C)O)OC(=O)C=CC6=CC=CC=C6)O
• SMILES (Isomeric): CC[C@H](C)[C@@](CC(=O)OCC1=CC=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)(C(=O)OCC3=CC=C(C=C3)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)C)O)OC(=O)/C=C\C6=CC=CC=C6)O
• InChI: InChI=1S/C51H64O24/c1-4-26(2)51(50(65)68-24-30-12-17-32(18-13-30)70-48-44(63)42(61)39(58)34(22-53)72-48,20-37(56)67-23-29-10-15-31(16-11-29)69-47-43(62)41(60)38(57)33(21-52)71-47)75-49-45(64)46(40(59)35(73-49)25-66-27(3)54)74-36(55)19-14-28-8-6-5-7-9-28/h5-19,26,33-35,38-49,52-53,57-64H,4,20-25H2,1-3H3/b19-14-/t26-,33+,34+,35+,38+,39+,40+,41-,42-,43+,44+,45+,46-,47+,48+,49-,51-/m0/s1
• InChI Key: KBFPWMHZCPGQRU-NMDWOTCMSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₁H₆₄O₂₄
• Molecular Weight: 1061.00 g/mol
• Exact Mass: 1060.37875290 g/mol
• Topological Polar Surface Area (TPSA): 363.00 Ų
• XlogP: 0.60

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
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.59%	96.09%
CHEMBL221	P23219	Cyclooxygenase-1	97.39%	90.17%
CHEMBL2581	P07339	Cathepsin D	97.21%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.25%	91.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	95.65%	96.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.50%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	95.32%	99.17%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.12%	95.56%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	92.26%	94.62%
CHEMBL3401	O75469	Pregnane X receptor	91.50%	94.73%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.39%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.01%	89.00%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	87.86%	95.50%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	87.45%	94.08%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.97%	95.89%
CHEMBL3807	P17706	T-cell protein-tyrosine phosphatase	84.80%	93.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.25%	96.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.82%	95.89%
CHEMBL209	P07477	Trypsin I	80.92%	90.00%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	80.65%	94.23%

Plants that contains it

• Gymnadenia conopsea

Cross-Links

• PubChem: 163104682
• LOTUS: LTS0087025
• wikiData: Q105138163