Liouvilloside A1

Details

• Internal ID: 95baa3f4-4cdd-4b18-804a-6b49ec2fd51c
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides > Oligosaccharide sulfates
• IUPAC Name: [(2R,3R,4S,5R,6S)-4-[(2S,3R,4S,5R,6R)-3,5-dihydroxy-6-(hydroxymethyl)-4-methoxyoxan-2-yl]oxy-6-[(2R,3S,4R,5R,6S)-4,5-dihydroxy-6-[(2S,3R,4R,5R)-4-hydroxy-2-[[(2S,5S,6S,9S,12R,13R,16S,18R)-2,6,13,17,17-pentamethyl-6-(4-methylpent-4-enyl)-4,8-dioxo-7-oxapentacyclo[10.8.0.02,9.05,9.013,18]icos-1(20)-en-16-yl]oxy]-5-sulfooxyoxan-3-yl]oxy-2-methyloxan-3-yl]oxy-3,5-dihydroxyoxan-2-yl]methyl hydrogen sulfate
• InChI: InChI=1S/C54H84O28S2/c1-23(2)11-10-16-53(8)44-27(56)19-52(7)26-12-13-31-50(4,5)32(15-17-51(31,6)25(26)14-18-54(44,52)49(64)81-53)77-48-43(35(59)30(21-72-48)82-84(68,69)70)80-45-37(61)36(60)40(24(3)74-45)78-47-39(63)42(34(58)29(76-47)22-73-83(65,66)67)79-46-38(62)41(71-9)33(57)28(20-55)75-46/h12,24-25,28-48,55,57-63H,1,10-11,13-22H2,2-9H3,(H,65,66,67)(H,68,69,70)/t24-,25+,28-,29-,30-,31+,32+,33-,34-,35+,36-,37-,38-,39-,40-,41+,42+,43-,44-,45+,46+,47+,48+,51-,52+,53+,54-/m1/s1
• InChI Key: MWMKYHWTMNOZEY-IAMQLBJDSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅₄H₈₄O₂₈S₂
• Molecular Weight: 1245.40 g/mol
• Exact Mass: 1244.45905437 g/mol
• Topological Polar Surface Area (TPSA): 432.00 Ų
• XlogP: -1.00

Synonyms

• (-)-Liouvilloside A1

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	98.87%	91.11%
CHEMBL1937	Q92769	Histone deacetylase 2	95.72%	94.75%
CHEMBL2581	P07339	Cathepsin D	94.30%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.77%	96.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	93.50%	97.36%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	93.48%	96.77%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.73%	95.56%
CHEMBL226	P30542	Adenosine A1 receptor	92.42%	95.93%
CHEMBL241	Q14432	Phosphodiesterase 3A	90.75%	92.94%
CHEMBL5255	O00206	Toll-like receptor 4	89.41%	92.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.06%	89.00%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.93%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.87%	86.33%
CHEMBL1994	P08235	Mineralocorticoid receptor	88.72%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.47%	94.45%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	88.28%	95.83%
CHEMBL1871	P10275	Androgen Receptor	88.13%	96.43%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.17%	99.23%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	86.62%	94.33%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.24%	95.89%
CHEMBL4581	P52732	Kinesin-like protein 1	85.99%	93.18%
CHEMBL4145	Q9UKV0	Histone deacetylase 9	85.39%	85.49%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.55%	97.09%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	84.00%	86.92%
CHEMBL340	P08684	Cytochrome P450 3A4	83.91%	91.19%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.74%	100.00%
CHEMBL3524	P56524	Histone deacetylase 4	83.60%	92.97%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	83.12%	97.14%
CHEMBL3401	O75469	Pregnane X receptor	82.38%	94.73%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	82.26%	91.03%
CHEMBL5103	Q969S8	Histone deacetylase 10	80.89%	90.08%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.71%	94.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 102521270
• LOTUS: LTS0072752
• wikiData: Q105173658