2-[5-Hydroxy-6-(hydroxymethyl)-2-(16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-yl)oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

Details

• Internal ID: 160c7a38-68e1-451d-91b0-d23ce0977425
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: 2-[5-hydroxy-6-(hydroxymethyl)-2-(16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-19-yl)oxy-4-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC(C6C5(CCC(C6)O)C)OC7C(C(C(C(O7)CO)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)C)OC1
• SMILES (Isomeric): CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC(C6C5(CCC(C6)O)C)OC7C(C(C(C(O7)CO)O)OC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)C)C)OC1
• InChI: InChI=1S/C44H72O18/c1-18-5-10-44(56-16-18)19(2)30-27(62-44)13-23-21-12-26(24-11-20(47)6-8-42(24,3)22(21)7-9-43(23,30)4)57-41-38(61-40-36(54)34(52)32(50)28(14-45)58-40)37(33(51)29(15-46)59-41)60-39-35(53)31(49)25(48)17-55-39/h18-41,45-54H,5-17H2,1-4H3
• InChI Key: IXBQBMHUAMIQDX-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₄H₇₂O₁₈
• Molecular Weight: 889.00 g/mol
• Exact Mass: 888.47186544 g/mol
• Topological Polar Surface Area (TPSA): 276.00 Ų
• XlogP: 0.40

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	97.42%	96.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	96.23%	96.61%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	95.76%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.02%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	93.51%	95.93%
CHEMBL233	P35372	Mu opioid receptor	93.36%	97.93%
CHEMBL204	P00734	Thrombin	92.40%	96.01%
CHEMBL237	P41145	Kappa opioid receptor	91.72%	98.10%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	91.44%	95.58%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	90.69%	95.50%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	89.97%	97.86%
CHEMBL5255	O00206	Toll-like receptor 4	89.51%	92.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.48%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	89.29%	100.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	88.36%	96.77%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	87.63%	92.88%
CHEMBL3922	P50579	Methionine aminopeptidase 2	87.02%	97.28%
CHEMBL2842	P42345	Serine/threonine-protein kinase mTOR	86.70%	92.78%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.19%	96.95%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	84.86%	96.21%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	84.75%	92.86%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.61%	95.89%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.37%	100.00%
CHEMBL259	P32245	Melanocortin receptor 4	84.29%	95.38%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	84.11%	91.24%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.75%	95.89%
CHEMBL5524	Q99873	Protein-arginine N-methyltransferase 1	82.70%	96.67%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	82.15%	97.31%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.91%	97.25%
CHEMBL249	P25103	Neurokinin 1 receptor	81.85%	99.17%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	81.05%	89.05%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.90%	92.94%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.50%	93.04%

Plants that contains it

• Camassia cusickii

Cross-Links

• PubChem: 162960443
• LOTUS: LTS0071017
• wikiData: Q105122026