2-[4-Hydroxy-2-(hydroxymethyl)-6-(8-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Details

• Internal ID: 9413df26-fa5a-4f4c-86b7-740549e68156
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: 2-[4-hydroxy-2-(hydroxymethyl)-6-(8-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxy-5-(3,4,5-trihydroxy-6-methyloxan-2-yl)oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES (Canonical): CC1CCC2(C(C3(C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)O)C)OC1
• SMILES (Isomeric): CC1CCC2(C(C3(C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)C)O)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)O)C)OC1
• InChI: InChI=1S/C45H74O17/c1-19-9-14-44(55-18-19)22(4)45(54)29(62-44)16-27-25-8-7-23-15-24(10-12-42(23,5)26(25)11-13-43(27,45)6)58-41-38(61-40-35(52)33(50)31(48)21(3)57-40)36(53)37(28(17-46)59-41)60-39-34(51)32(49)30(47)20(2)56-39/h19-41,46-54H,7-18H2,1-6H3
• InChI Key: XJMYGGMHINYFDO-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₅H₇₄O₁₇
• Molecular Weight: 887.10 g/mol
• Exact Mass: 886.49260089 g/mol
• Topological Polar Surface Area (TPSA): 256.00 Ų
• XlogP: 0.90

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	97.41%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.01%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.46%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.87%	97.25%
CHEMBL233	P35372	Mu opioid receptor	94.10%	97.93%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	93.88%	97.31%
CHEMBL226	P30542	Adenosine A1 receptor	93.18%	95.93%
CHEMBL218	P21554	Cannabinoid CB1 receptor	92.52%	96.61%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.51%	100.00%
CHEMBL2243	O00519	Anandamide amidohydrolase	90.83%	97.53%
CHEMBL325	Q13547	Histone deacetylase 1	90.18%	95.92%
CHEMBL237	P41145	Kappa opioid receptor	90.13%	98.10%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	89.76%	89.05%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	88.68%	97.50%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	88.55%	91.71%
CHEMBL1951	P21397	Monoamine oxidase A	88.48%	91.49%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	88.46%	95.50%
CHEMBL1914	P06276	Butyrylcholinesterase	87.98%	95.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	87.61%	96.21%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	87.45%	95.58%
CHEMBL4302	P08183	P-glycoprotein 1	87.30%	92.98%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.97%	95.89%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	86.86%	97.86%
CHEMBL5255	O00206	Toll-like receptor 4	86.16%	92.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.94%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.80%	89.00%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	83.75%	95.36%
CHEMBL5608	Q16288	NT-3 growth factor receptor	82.99%	95.89%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	81.96%	92.86%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.72%	92.94%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.58%	86.92%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	80.95%	92.62%
CHEMBL1293249	Q13887	Kruppel-like factor 5	80.78%	86.33%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.68%	96.95%

Plants that contains it

• Asparagus officinalis

Cross-Links

• PubChem: 163044385
• LOTUS: LTS0207694
• wikiData: Q105329055