2-[[4,5-Dihydroxy-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol

Details

• Internal ID: 3b18d0ae-2c22-4f1e-a6ae-d10757d612b9
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: 2-[[4,5-dihydroxy-6-(5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxy-3-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
• SMILES (Canonical): CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)COC8C(C(C(C(O8)C)O)O)O)OC9C(C(C(C(O9)C)O)O)O)O)O)C)C)C)OC1
• SMILES (Isomeric): CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)COC8C(C(C(C(O8)C)O)O)O)OC9C(C(C(C(O9)C)O)O)O)O)O)C)C)C)OC1
• InChI: InChI=1S/C45H74O16/c1-19-9-14-45(55-17-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)58-42-38(53)35(50)39(60-41-37(52)34(49)32(47)22(4)57-41)29(59-42)18-54-40-36(51)33(48)31(46)21(3)56-40/h19-42,46-53H,7-18H2,1-6H3
• InChI Key: BWYAGTYHXROECV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₅H₇₄O₁₆
• Molecular Weight: 871.10 g/mol
• Exact Mass: 870.49768627 g/mol
• Topological Polar Surface Area (TPSA): 236.00 Ų
• XlogP: 2.20

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	98.03%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.09%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.51%	97.09%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	92.69%	89.05%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	92.06%	97.31%
CHEMBL233	P35372	Mu opioid receptor	92.03%	97.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.07%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.87%	97.25%
CHEMBL226	P30542	Adenosine A1 receptor	89.68%	95.93%
CHEMBL218	P21554	Cannabinoid CB1 receptor	89.63%	96.61%
CHEMBL204	P00734	Thrombin	88.94%	96.01%
CHEMBL1951	P21397	Monoamine oxidase A	88.74%	91.49%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	87.80%	96.77%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	87.65%	95.50%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.43%	92.94%
CHEMBL5255	O00206	Toll-like receptor 4	87.11%	92.50%
CHEMBL237	P41145	Kappa opioid receptor	86.90%	98.10%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.50%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.48%	89.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.47%	95.89%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	85.83%	97.50%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	85.75%	97.86%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.78%	95.89%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	84.59%	92.86%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	83.05%	95.58%
CHEMBL1871	P10275	Androgen Receptor	82.97%	96.43%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.37%	100.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.58%	96.95%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.57%	92.62%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.56%	93.04%
CHEMBL5957	P21589	5'-nucleotidase	81.16%	97.78%
CHEMBL1914	P06276	Butyrylcholinesterase	80.72%	95.00%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	80.72%	96.38%
CHEMBL1744525	P43490	Nicotinamide phosphoribosyltransferase	80.30%	96.25%

Plants that contains it

• Asparagus racemosus

Cross-Links

• PubChem: 163053057
• LOTUS: LTS0134355
• wikiData: Q104947781