[5-Acetyloxy-2-(acetyloxymethyl)-6-[(4-ethenyl-4a-hydroxy-8-oxo-3,4,5,6-tetrahydropyrano[3,4-c]pyran-3-yl)oxy]-3-[2-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]oxyoxan-4-yl] 2,3-dihydroxybenzoate

Details

• Internal ID: 6a1976de-cad3-45c3-b2f9-757baf66da0c
• Taxonomy: Organic acids and derivatives > Carboxylic acids and derivatives > Pentacarboxylic acids and derivatives
• IUPAC Name: [5-acetyloxy-2-(acetyloxymethyl)-6-[(4-ethenyl-4a-hydroxy-8-oxo-3,4,5,6-tetrahydropyrano[3,4-c]pyran-3-yl)oxy]-3-[2-hydroxy-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoyl]oxyoxan-4-yl] 2,3-dihydroxybenzoate
• SMILES (Canonical): CC(=O)OCC1C(C(C(C(O1)OC2C(C3(CCOC(=O)C3=CO2)O)C=C)OC(=O)C)OC(=O)C4=C(C(=CC=C4)O)O)OC(=O)C5=C(C(=CC=C5)OC6C(C(C(C(O6)CO)O)O)O)O
• SMILES (Isomeric): CC(=O)OCC1C(C(C(C(O1)OC2C(C3(CCOC(=O)C3=CO2)O)C=C)OC(=O)C)OC(=O)C4=C(C(=CC=C4)O)O)OC(=O)C5=C(C(=CC=C5)OC6C(C(C(C(O6)CO)O)O)O)O
• InChI: InChI=1S/C40H44O23/c1-4-20-37(56-14-21-36(52)54-12-11-40(20,21)53)63-39-33(57-17(3)43)32(62-34(50)18-7-5-9-22(44)26(18)45)31(25(60-39)15-55-16(2)42)61-35(51)19-8-6-10-23(27(19)46)58-38-30(49)29(48)28(47)24(13-41)59-38/h4-10,14,20,24-25,28-33,37-39,41,44-49,53H,1,11-13,15H2,2-3H3
• InChI Key: PSVSANGQSCUCCT-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₀H₄₄O₂₃
• Molecular Weight: 892.80 g/mol
• Exact Mass: 892.22733765 g/mol
• Topological Polar Surface Area (TPSA): 339.00 Ų
• XlogP: 0.90

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	98.27%	91.11%
CHEMBL220	P22303	Acetylcholinesterase	97.01%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.41%	96.09%
CHEMBL2581	P07339	Cathepsin D	96.34%	98.95%
CHEMBL335	P18031	Protein-tyrosine phosphatase 1B	95.07%	95.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.30%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.71%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	91.29%	95.89%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.78%	97.25%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	90.56%	94.80%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.25%	95.56%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	89.37%	91.24%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.31%	94.00%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.26%	100.00%
CHEMBL1951	P21397	Monoamine oxidase A	89.26%	91.49%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.91%	94.45%
CHEMBL218	P21554	Cannabinoid CB1 receptor	88.73%	96.61%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.73%	97.09%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	87.01%	82.50%
CHEMBL1937	Q92769	Histone deacetylase 2	86.98%	94.75%
CHEMBL3401	O75469	Pregnane X receptor	85.48%	94.73%
CHEMBL340	P08684	Cytochrome P450 3A4	85.43%	91.19%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	85.13%	83.00%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	81.93%	95.83%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	80.72%	95.50%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.42%	92.62%
CHEMBL5028	O14672	ADAM10	80.34%	97.50%

Plants that contains it

• Gentiana macrophylla

Cross-Links

• PubChem: 162929302
• LOTUS: LTS0132637
• wikiData: Q105214422