[2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate

Details

• Internal ID: 78c0a6ca-d5c1-4791-aa84-229351373c6a
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: [2-[(2R,3S,4R,5R,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methyl 2-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoate
• SMILES (Canonical): C1=CC=C(C(=C1)COC(=O)C2=CC=CC=C2OC3C(C(C(C(O3)CO)O)O)O)OC4C(C(C(C(O4)CO)O)O)O
• SMILES (Isomeric): C1=CC=C(C(=C1)COC(=O)C2=CC=CC=C2O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)O[C@@H]4[C@H]([C@@H]([C@H]([C@@H](O4)CO)O)O)O
• InChI: InChI=1S/C26H32O14/c27-9-16-18(29)20(31)22(33)25(39-16)37-14-7-3-1-5-12(14)11-36-24(35)13-6-2-4-8-15(13)38-26-23(34)21(32)19(30)17(10-28)40-26/h1-8,16-23,25-34H,9-11H2/t16-,17+,18-,19+,20+,21-,22-,23+,25-,26+/m0/s1
• InChI Key: JGBPNQSHUMFCHA-HRIOQITPSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₃₂O₁₄
• Molecular Weight: 568.50 g/mol
• Exact Mass: 568.17920569 g/mol
• Topological Polar Surface Area (TPSA): 225.00 Ų
• XlogP: -1.10

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.43%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.12%	96.09%
CHEMBL2581	P07339	Cathepsin D	90.82%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.06%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.17%	99.17%
CHEMBL3891	P07384	Calpain 1	86.21%	93.04%
CHEMBL3401	O75469	Pregnane X receptor	85.96%	94.73%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	84.74%	95.50%
CHEMBL220	P22303	Acetylcholinesterase	83.03%	94.45%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.87%	97.09%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.55%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.26%	95.56%
CHEMBL2535	P11166	Glucose transporter	81.28%	98.75%
CHEMBL218	P21554	Cannabinoid CB1 receptor	80.99%	96.61%

Plants that contains it

• Prunus grayana

Cross-Links

• PubChem: 162940261
• LOTUS: LTS0090934
• wikiData: Q105127186