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

Details

• Internal ID: 3cf28395-a633-4ea8-b9ce-bf9349c72738
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: 2-[4,5-dihydroxy-6-(19-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl)oxy-2-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC(C6C5(CCC(C6)OC7C(C(C(C(O7)COC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)C)O)C)C)OC1
• SMILES (Isomeric): CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC(C6C5(CCC(C6)OC7C(C(C(C(O7)COC8C(C(C(CO8)O)O)O)OC9C(C(C(C(O9)CO)O)O)O)O)O)C)O)C)C)OC1
• InChI: InChI=1S/C44H72O18/c1-18-5-10-44(57-15-18)19(2)30-27(62-44)13-23-21-12-25(46)24-11-20(6-8-42(24,3)22(21)7-9-43(23,30)4)58-40-37(54)34(51)38(61-41-36(53)33(50)32(49)28(14-45)59-41)29(60-40)17-56-39-35(52)31(48)26(47)16-55-39/h18-41,45-54H,5-17H2,1-4H3
• InChI Key: RVQSVZRVJHHSLN-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: -0.10

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	98.01%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.54%	91.11%
CHEMBL218	P21554	Cannabinoid CB1 receptor	96.29%	96.61%
CHEMBL226	P30542	Adenosine A1 receptor	96.21%	95.93%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.05%	97.25%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.02%	97.09%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	92.53%	95.50%
CHEMBL204	P00734	Thrombin	90.41%	96.01%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.36%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.28%	100.00%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	89.21%	96.77%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	88.75%	89.05%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	88.67%	97.86%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	88.44%	92.86%
CHEMBL233	P35372	Mu opioid receptor	88.38%	97.93%
CHEMBL5255	O00206	Toll-like receptor 4	88.11%	92.50%
CHEMBL237	P41145	Kappa opioid receptor	88.07%	98.10%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	88.02%	95.58%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	86.92%	96.21%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	86.18%	86.92%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.23%	96.95%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	84.85%	93.04%
CHEMBL206	P03372	Estrogen receptor alpha	84.85%	97.64%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	84.77%	92.32%
CHEMBL241	Q14432	Phosphodiesterase 3A	84.10%	92.94%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	83.83%	97.31%
CHEMBL1806	P11388	DNA topoisomerase II alpha	83.77%	89.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.39%	92.62%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.05%	95.89%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	82.84%	97.50%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.48%	100.00%
CHEMBL3922	P50579	Methionine aminopeptidase 2	81.70%	97.28%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	80.33%	96.90%
CHEMBL5524	Q99873	Protein-arginine N-methyltransferase 1	80.22%	96.67%

Plants that contains it

• Smilax officinalis

Cross-Links

• PubChem: 162862016
• LOTUS: LTS0072921
• wikiData: Q105246240