[(1R)-1-[(2R,3S,4R,5R)-3-hydroxy-4-[(2S,3R,4S,5S,6R)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-5-[(3S,6R)-2-methyl-6-[(3S,5S,6R,7R,8S,9R,10S,13R,14S,15R,17R)-3,6,7,8,15-pentahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]heptan-3-yl]oxyoxolan-2-yl]ethyl] hydrogen sulfate

Details

• Internal ID: 32ae8682-9213-49ab-a1e8-84e64189a4f5
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides
• IUPAC Name: [(1R)-1-[(2R,3S,4R,5R)-3-hydroxy-4-[(2S,3R,4S,5S,6R)-4-hydroxy-3,5-dimethoxy-6-methyloxan-2-yl]oxy-5-[(3S,6R)-2-methyl-6-[(3S,5S,6R,7R,8S,9R,10S,13R,14S,15R,17R)-3,6,7,8,15-pentahydroxy-10,13-dimethyl-1,2,3,4,5,6,7,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]heptan-3-yl]oxyoxolan-2-yl]ethyl] hydrogen sulfate
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(OC2OC(CCC(C)C3CC(C4C3(CCC5C4(C(C(C6C5(CCC(C6)O)C)O)O)O)C)O)C(C)C)C(C)OS(=O)(=O)O)O)OC)O)OC
• SMILES (Isomeric): C[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H](O[C@H]2O[C@@H](CC[C@@H](C)[C@H]3C[C@H]([C@@H]4[C@@]3(CC[C@H]5[C@]4([C@@H]([C@@H]([C@@H]6[C@@]5(CC[C@@H](C6)O)C)O)O)O)C)O)C(C)C)[C@@H](C)OS(=O)(=O)O)O)OC)O)OC
• InChI: InChI=1S/C41H72O17S/c1-18(2)26(55-38-34(30(46)32(56-38)21(5)58-59(49,50)51)57-37-33(53-9)29(45)31(52-8)20(4)54-37)11-10-19(3)23-17-25(43)35-40(23,7)15-13-27-39(6)14-12-22(42)16-24(39)28(44)36(47)41(27,35)48/h18-38,42-48H,10-17H2,1-9H3,(H,49,50,51)/t19-,20-,21-,22+,23-,24-,25-,26+,27-,28-,29+,30+,31-,32+,33-,34-,35-,36-,37+,38-,39+,40-,41+/m1/s1
• InChI Key: NNLPOXIHDIBDQW-XBTBRXQUSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₇₂O₁₇S
• Molecular Weight: 869.10 g/mol
• Exact Mass: 868.44902200 g/mol
• Topological Polar Surface Area (TPSA): 269.00 Ų
• XlogP: 1.40

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
CHEMBL2179	P04062	Beta-glucocerebrosidase	97.17%	85.31%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.10%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.86%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.62%	97.25%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	94.60%	95.89%
CHEMBL226	P30542	Adenosine A1 receptor	93.86%	95.93%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.11%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.60%	100.00%
CHEMBL2581	P07339	Cathepsin D	92.32%	98.95%
CHEMBL3137262	O60341	LSD1/CoREST complex	91.14%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.05%	89.00%
CHEMBL4227	P25090	Lipoxin A4 receptor	88.27%	100.00%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	88.15%	95.58%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	87.85%	92.78%
CHEMBL4478	Q00975	Voltage-gated N-type calcium channel alpha-1B subunit	87.47%	97.14%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.78%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.96%	95.56%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.94%	95.89%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	85.47%	97.31%
CHEMBL1871	P10275	Androgen Receptor	85.43%	96.43%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	84.61%	96.90%
CHEMBL3359	P21462	Formyl peptide receptor 1	83.75%	93.56%
CHEMBL5028	O14672	ADAM10	83.54%	97.50%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.47%	95.50%
CHEMBL2959	Q08881	Tyrosine-protein kinase ITK/TSK	82.53%	95.00%
CHEMBL2094135	Q96BI3	Gamma-secretase	82.15%	98.05%
CHEMBL3401	O75469	Pregnane X receptor	80.84%	94.73%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.24%	100.00%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 14680239
• LOTUS: LTS0187835
• wikiData: Q105182202