5',7,9,13-Tetramethyl-15-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16,18,19-triol

Details

• Internal ID: 6982a610-c64c-4e3f-8707-cebc2355c869
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: 5',7,9,13-tetramethyl-15-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16,18,19-triol
• SMILES (Canonical): CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC(C6(C5(CC(C(C6)O)OC7C(C(C(C(O7)CO)O)O)O)C)O)O)C)C)OC1
• SMILES (Isomeric): CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC(C6(C5(CC(C(C6)O)OC7C(C(C(C(O7)CO)O)O)O)C)O)O)C)C)OC1
• InChI: InChI=1S/C33H54O11/c1-15-5-8-33(41-14-15)16(2)25-21(44-33)10-19-17-9-24(36)32(40)11-20(35)22(12-31(32,4)18(17)6-7-30(19,25)3)42-29-28(39)27(38)26(37)23(13-34)43-29/h15-29,34-40H,5-14H2,1-4H3
• InChI Key: SZSOLMOJQBRGCV-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₅₄O₁₁
• Molecular Weight: 626.80 g/mol
• Exact Mass: 626.36661253 g/mol
• Topological Polar Surface Area (TPSA): 179.00 Ų
• XlogP: 1.50

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	98.24%	96.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	96.24%	96.61%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.51%	97.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.47%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	93.52%	97.25%
CHEMBL226	P30542	Adenosine A1 receptor	93.30%	95.93%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	93.00%	92.86%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.92%	100.00%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	92.23%	95.50%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	92.03%	96.21%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	91.32%	89.05%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.74%	85.14%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	88.81%	97.86%
CHEMBL237	P41145	Kappa opioid receptor	88.79%	98.10%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.86%	94.45%
CHEMBL5255	O00206	Toll-like receptor 4	85.98%	92.50%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	85.74%	100.00%
CHEMBL221	P23219	Cyclooxygenase-1	85.67%	90.17%
CHEMBL259	P32245	Melanocortin receptor 4	85.65%	95.38%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.50%	95.89%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.21%	95.89%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	84.89%	91.24%
CHEMBL204	P00734	Thrombin	84.86%	96.01%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	84.33%	97.31%
CHEMBL2095194	P08709	Coagulation factor VII/tissue factor	83.65%	99.17%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.64%	100.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	83.62%	96.95%
CHEMBL5524	Q99873	Protein-arginine N-methyltransferase 1	83.57%	96.67%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	82.55%	95.83%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.42%	92.94%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.68%	86.92%
CHEMBL3713062	P10646	Tissue factor pathway inhibitor	81.52%	97.33%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	81.22%	95.58%
CHEMBL3922	P50579	Methionine aminopeptidase 2	81.06%	97.28%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.92%	89.00%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	80.43%	92.32%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.33%	86.33%

Plants that contains it

• Allium aflatunense
• Allium giganteum
• Allium karataviense
• Allium macleanii

Cross-Links

• PubChem: 162998403
• LOTUS: LTS0026521
• wikiData: Q105264384