[(2R,3S,4R,5R)-4,5-dihydroxy-6-[(2R,3R,4S,5R)-3-hydroxy-2-(hydroxymethyl)-6-[[(1S,2R,5R,7S,10R,11R,14R,16S,18S,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-18-[(2R)-3-methylbut-3-en-2-yl]-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]-5-[(3R,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]oxyoxan-4-yl]oxy-2-(hydroxymethyl)oxan-3-yl] hydrogen sulfate

Details

• Internal ID: ee813763-587f-4974-ab74-41401c0cbd69
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Oligosaccharides > Oligosaccharide sulfates
• IUPAC Name: [(2R,3S,4R,5R)-4,5-dihydroxy-6-[(2R,3R,4S,5R)-3-hydroxy-2-(hydroxymethyl)-6-[[(1S,2R,5R,7S,10R,11R,14R,16S,18S,20S)-16-hydroxy-2,6,6,10,16-pentamethyl-18-[(2R)-3-methylbut-3-en-2-yl]-19,21-dioxahexacyclo[18.2.1.01,14.02,11.05,10.015,20]tricosan-7-yl]oxy]-5-[(3R,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]oxyoxan-4-yl]oxy-2-(hydroxymethyl)oxan-3-yl] hydrogen sulfate
• SMILES (Canonical): CC(C1CC(C2C3CCC4C5(CCC(C(C5CCC4(C36CC2(O1)OC6)C)(C)C)OC7C(C(C(C(O7)CO)O)OC8C(C(C(C(O8)CO)OS(=O)(=O)O)O)O)OC9C(C(C(C(O9)O)O)O)O)C)(C)O)C(=C)C
• SMILES (Isomeric): C[C@@H]([C@@H]1C[C@](C2[C@H]3CC[C@@H]4[C@]5(CC[C@@H](C([C@@H]5CC[C@]4([C@]36C[C@@]2(O1)OC6)C)(C)C)OC7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)OC8[C@@H]([C@H]([C@@H]([C@H](O8)CO)OS(=O)(=O)O)O)O)OC9[C@@H]([C@H]([C@@H]([C@H](O9)O)O)O)O)C)(C)O)C(=C)C
• InChI: InChI=1S/C48H78O22S/c1-20(2)21(3)23-15-46(8,58)38-22-9-10-27-44(6)13-12-28(43(4,5)26(44)11-14-45(27,7)47(22)18-48(38,69-23)62-19-47)65-42-37(67-41-33(55)30(52)32(54)39(57)68-41)36(29(51)24(16-49)63-42)66-40-34(56)31(53)35(25(17-50)64-40)70-71(59,60)61/h21-42,49-58H,1,9-19H2,2-8H3,(H,59,60,61)/t21-,22-,23+,24-,25-,26+,27-,28+,29-,30+,31-,32+,33-,34-,35-,36+,37-,38?,39+,40?,41?,42?,44+,45-,46+,47+,48+/m1/s1
• InChI Key: JKPJAGPPCVHEDC-DYZGIDQESA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₈H₇₈O₂₂S
• Molecular Weight: 1039.20 g/mol
• Exact Mass: 1038.47054529 g/mol
• Topological Polar Surface Area (TPSA): 348.00 Ų
• XlogP: 0.70

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	98.05%	96.09%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	97.06%	96.38%
CHEMBL218	P21554	Cannabinoid CB1 receptor	96.82%	96.61%
CHEMBL226	P30542	Adenosine A1 receptor	95.72%	95.93%
CHEMBL3524	P56524	Histone deacetylase 4	95.06%	92.97%
CHEMBL2581	P07339	Cathepsin D	94.86%	98.95%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	93.49%	91.24%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.31%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.77%	100.00%
CHEMBL4005	P42336	PI3-kinase p110-alpha subunit	92.71%	97.47%
CHEMBL1937	Q92769	Histone deacetylase 2	91.84%	94.75%
CHEMBL3145	P42338	PI3-kinase p110-beta subunit	90.72%	98.75%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	90.69%	97.14%
CHEMBL5469	Q14289	Protein tyrosine kinase 2 beta	90.66%	91.03%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	90.10%	95.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.77%	95.56%
CHEMBL253	P34972	Cannabinoid CB2 receptor	89.69%	97.25%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.52%	95.89%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.52%	95.89%
CHEMBL3137262	O60341	LSD1/CoREST complex	89.01%	97.09%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	88.34%	92.88%
CHEMBL5203	P33316	dUTP pyrophosphatase	87.75%	99.18%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	87.50%	99.17%
CHEMBL340	P08684	Cytochrome P450 3A4	87.38%	91.19%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	87.19%	95.83%
CHEMBL237	P41145	Kappa opioid receptor	86.96%	98.10%
CHEMBL5255	O00206	Toll-like receptor 4	85.78%	92.50%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	84.70%	96.90%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.62%	94.45%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.48%	94.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.29%	89.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	84.29%	96.21%
CHEMBL4105786	P41182	B-cell lymphoma 6 protein	83.95%	92.86%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.75%	100.00%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	83.68%	100.00%
CHEMBL4581	P52732	Kinesin-like protein 1	83.21%	93.18%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.27%	94.00%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	82.07%	92.86%
CHEMBL3130	O00329	PI3-kinase p110-delta subunit	82.01%	96.47%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	81.85%	82.50%
CHEMBL3286	P00749	Urokinase-type plasminogen activator	81.24%	97.88%
CHEMBL2094135	Q96BI3	Gamma-secretase	81.21%	98.05%
CHEMBL3267	P48736	PI3-kinase p110-gamma subunit	80.77%	95.71%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	80.48%	95.71%

Plants that contains it

• Aldama bracteata
• Aldama ghiesbreghtii
• Asparagus horridus
• Calea rupicola
• Helianthus strumosus
• Helianthus tuberosus
• Tithonia longiradiata

Cross-Links

• PubChem: 162817159
• LOTUS: LTS0190538
• wikiData: Q104999021