[3-Benzoyloxy-6-[3-[3-[4-[3,4-dihydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-methoxyphenyl]prop-2-enoyloxy]-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]methyl benzoate

Details

• Internal ID: ad41bef9-52d1-43d9-a0d0-9c37103dc210
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: [3-benzoyloxy-6-[3-[3-[4-[3,4-dihydroxy-6-methyl-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3-methoxyphenyl]prop-2-enoyloxy]-4-hydroxy-2,5-bis(hydroxymethyl)oxolan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]methyl benzoate
• SMILES (Canonical): CC1C(C(C(C(O1)OC2=C(C=C(C=C2)C=CC(=O)OC3C(C(OC3(CO)OC4C(C(C(C(O4)COC(=O)C5=CC=CC=C5)OC(=O)C6=CC=CC=C6)O)O)CO)O)OC)O)O)OC7C(C(C(C(O7)CO)O)O)O
• SMILES (Isomeric): CC1C(C(C(C(O1)OC2=C(C=C(C=C2)C=CC(=O)OC3C(C(OC3(CO)OC4C(C(C(C(O4)COC(=O)C5=CC=CC=C5)OC(=O)C6=CC=CC=C6)O)O)CO)O)OC)O)O)OC7C(C(C(C(O7)CO)O)O)O
• InChI: InChI=1S/C48H58O25/c1-22-40(71-46-37(58)34(55)32(53)28(18-49)67-46)35(56)38(59)45(65-22)66-26-15-13-23(17-27(26)63-2)14-16-31(52)69-42-33(54)29(19-50)72-48(42,21-51)73-47-39(60)36(57)41(70-44(62)25-11-7-4-8-12-25)30(68-47)20-64-43(61)24-9-5-3-6-10-24/h3-17,22,28-30,32-42,45-47,49-51,53-60H,18-21H2,1-2H3
• InChI Key: ADMVOMDWHCGMPZ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₅₈O₂₅
• Molecular Weight: 1035.00 g/mol
• Exact Mass: 1034.32671733 g/mol
• Topological Polar Surface Area (TPSA): 375.00 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
CHEMBL1293249	Q13887	Kruppel-like factor 5	99.42%	86.33%
CHEMBL1951	P21397	Monoamine oxidase A	98.87%	91.49%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	98.56%	96.00%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	95.75%	83.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.49%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.48%	91.11%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.88%	85.14%
CHEMBL221	P23219	Cyclooxygenase-1	93.51%	90.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.69%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.67%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.32%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	90.02%	94.73%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	89.00%	95.50%
CHEMBL4208	P20618	Proteasome component C5	88.02%	90.00%
CHEMBL5028	O14672	ADAM10	87.02%	97.50%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	85.68%	95.83%
CHEMBL2581	P07339	Cathepsin D	85.42%	98.95%
CHEMBL2535	P11166	Glucose transporter	84.63%	98.75%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	82.80%	97.33%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	82.04%	97.14%
CHEMBL340	P08684	Cytochrome P450 3A4	81.41%	91.19%
CHEMBL209	P07477	Trypsin I	80.50%	90.00%
CHEMBL1868	P17948	Vascular endothelial growth factor receptor 1	80.16%	96.47%

Plants that contains it

• Polygala fallax

Cross-Links

• PubChem: 163045497
• LOTUS: LTS0179243
• wikiData: Q104909681