(3beta,5alpha,6alpha,23R,25S)-3,23-Dihydroxyspirostan-6-yl 6-deoxy-3-O-beta-D-xylopyranosyl-beta-D-glucopyranoside

Details

• Internal ID: 7b927990-0bdd-4eea-a1ee-affbb0a43edd
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: (2S,3R,4S,5R)-2-[(2R,3R,4S,5R,6R)-2-[(1R,2S,3'R,4S,5'S,6S,7S,8R,9S,12S,13R,16S,18S,19S)-3',16-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-yl]oxy-3,5-dihydroxy-6-methyloxan-4-yl]oxyoxane-3,4,5-triol
• SMILES (Canonical): CC1CC(C2(C(C3C(O2)CC4C3(CCC5C4CC(C6C5(CCC(C6)O)C)OC7C(C(C(C(O7)C)O)OC8C(C(C(CO8)O)O)O)O)C)C)OC1)O
• SMILES (Isomeric): C[C@H]1C[C@H]([C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4C[C@@H]([C@@H]6[C@@]5(CC[C@@H](C6)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)C)O)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O)C)C)OC1)O
• InChI: InChI=1S/C38H62O13/c1-16-10-27(41)38(47-14-16)17(2)28-26(51-38)13-22-20-12-25(23-11-19(39)6-8-36(23,4)21(20)7-9-37(22,28)5)49-35-32(45)33(29(42)18(3)48-35)50-34-31(44)30(43)24(40)15-46-34/h16-35,39-45H,6-15H2,1-5H3/t16-,17-,18+,19-,20+,21-,22-,23+,24+,25-,26-,27+,28-,29+,30-,31+,32+,33-,34-,35-,36+,37-,38-/m0/s1
• InChI Key: FOCICMJCJFCWOL-XFQGNVHUSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₆₂O₁₃
• Molecular Weight: 726.90 g/mol
• Exact Mass: 726.41904203 g/mol
• Topological Polar Surface Area (TPSA): 197.00 Ų
• XlogP: 1.60

Synonyms

• DTXSID701116013
• (3beta,5alpha,6alpha,23R,25S)-3,23-Dihydroxyspirostan-6-yl 6-deoxy-3-O-beta-D-xylopyranosyl-beta-D-glucopyranoside
• 713144-09-3

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	96.87%	91.11%
CHEMBL204	P00734	Thrombin	96.25%	96.01%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.26%	96.09%
CHEMBL241	Q14432	Phosphodiesterase 3A	94.30%	92.94%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	94.24%	97.31%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	92.85%	92.88%
CHEMBL218	P21554	Cannabinoid CB1 receptor	92.18%	96.61%
CHEMBL1914	P06276	Butyrylcholinesterase	91.34%	95.00%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	90.73%	92.78%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	89.83%	97.86%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.82%	100.00%
CHEMBL1871	P10275	Androgen Receptor	89.73%	96.43%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	89.54%	96.77%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.38%	89.00%
CHEMBL226	P30542	Adenosine A1 receptor	88.17%	95.93%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.12%	94.45%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	87.53%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.15%	86.33%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	86.90%	95.58%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.90%	95.89%
CHEMBL1907601	P11802	Cyclin-dependent kinase 4/cyclin D1	86.25%	98.99%
CHEMBL233	P35372	Mu opioid receptor	85.66%	97.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	84.96%	97.09%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	83.95%	97.21%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	82.85%	83.00%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	82.76%	97.33%
CHEMBL1937	Q92769	Histone deacetylase 2	81.95%	94.75%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.53%	97.25%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	81.47%	95.36%
CHEMBL340	P08684	Cytochrome P450 3A4	81.28%	91.19%
CHEMBL5255	O00206	Toll-like receptor 4	81.26%	92.50%
CHEMBL3922	P50579	Methionine aminopeptidase 2	81.18%	97.28%

Plants that contains it

• Solanum asperolanatum
• Solanum torvum

Cross-Links

• PubChem: 44559498
• LOTUS: LTS0132771
• wikiData: Q104998699