2-[2-(10,15-Dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Details

• Internal ID: 554c1ce1-a071-4111-b33c-1c1f9217f586
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: 2-[2-(10,15-dihydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES (Canonical): CC1CCC2(C(C3C(O2)CC4C3(C(CC5C4CCC6C5(CC(C(C6)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)C)O)O)O)O)C)O)C)C)OC1
• SMILES (Isomeric): CC1CCC2(C(C3C(O2)CC4C3(C(CC5C4CCC6C5(CC(C(C6)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)C)O)O)O)O)C)O)C)C)OC1
• InChI: InChI=1S/C39H64O14/c1-16-8-9-39(48-15-16)17(2)28-25(53-39)11-22-20-7-6-19-10-24(23(41)13-37(19,4)21(20)12-27(42)38(22,28)5)50-36-34(32(46)30(44)26(14-40)51-36)52-35-33(47)31(45)29(43)18(3)49-35/h16-36,40-47H,6-15H2,1-5H3
• InChI Key: UTGUCVGGRNMCTI-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₆₄O₁₄
• Molecular Weight: 756.90 g/mol
• Exact Mass: 756.42960671 g/mol
• Topological Polar Surface Area (TPSA): 217.00 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	98.13%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.14%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.58%	97.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	94.25%	96.61%
CHEMBL233	P35372	Mu opioid receptor	93.19%	97.93%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	93.06%	97.31%
CHEMBL226	P30542	Adenosine A1 receptor	93.02%	95.93%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	92.54%	96.21%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.20%	100.00%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	92.05%	97.86%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	91.36%	95.50%
CHEMBL259	P32245	Melanocortin receptor 4	90.49%	95.38%
CHEMBL1951	P21397	Monoamine oxidase A	90.23%	91.49%
CHEMBL237	P41145	Kappa opioid receptor	89.94%	98.10%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.54%	86.33%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	88.51%	92.86%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.02%	97.25%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	87.93%	89.05%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.58%	92.94%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	86.25%	96.38%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.92%	95.89%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.73%	95.89%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	83.71%	100.00%
CHEMBL2094135	Q96BI3	Gamma-secretase	83.68%	98.05%
CHEMBL5255	O00206	Toll-like receptor 4	83.57%	92.50%
CHEMBL2243	O00519	Anandamide amidohydrolase	82.29%	97.53%
CHEMBL3922	P50579	Methionine aminopeptidase 2	81.91%	97.28%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	81.88%	97.50%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	81.65%	95.83%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.58%	89.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.55%	96.77%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	80.83%	86.92%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	80.43%	91.24%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	80.41%	100.00%

Plants that contains it

• Hosta sieboldii

Cross-Links

• PubChem: 85278853
• LOTUS: LTS0066580
• wikiData: Q105278769