Filiasparoside D

Details

• Internal ID: d3a9bdba-d75c-410a-8e2d-95cff305667b
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: (2R,3R,4S,5S,6R)-2-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxane-3,4,5-triol
• SMILES (Canonical): CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)COC8C(C(C(CO8)O)O)O)O)O)O)C)C)C)OC1
• SMILES (Isomeric): C[C@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC[C@H]6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@H](CO8)O)O)O)O)O)O)C)C)C)OC1
• InChI: InChI=1S/C38H62O12/c1-18-7-12-38(47-15-18)19(2)28-26(50-38)14-24-22-6-5-20-13-21(8-10-36(20,3)23(22)9-11-37(24,28)4)48-35-33(44)31(42)30(41)27(49-35)17-46-34-32(43)29(40)25(39)16-45-34/h18-35,39-44H,5-17H2,1-4H3/t18-,19-,20+,21-,22+,23-,24-,25-,26-,27+,28-,29-,30+,31-,32+,33+,34-,35+,36-,37-,38+/m0/s1
• InChI Key: OSHZDTNWJYPSSP-JSYHJTIVSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₆₂O₁₂
• Molecular Weight: 710.90 g/mol
• Exact Mass: 710.42412741 g/mol
• Topological Polar Surface Area (TPSA): 177.00 Ų
• XlogP: 2.80

Synonyms

• CHEMBL400885

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	98.45%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.89%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.10%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.70%	97.25%
CHEMBL233	P35372	Mu opioid receptor	92.13%	97.93%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	91.93%	89.05%
CHEMBL226	P30542	Adenosine A1 receptor	91.69%	95.93%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	91.50%	96.77%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.25%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	89.35%	94.45%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	89.33%	92.86%
CHEMBL237	P41145	Kappa opioid receptor	88.30%	98.10%
CHEMBL5957	P21589	5'-nucleotidase	88.26%	97.78%
CHEMBL5255	O00206	Toll-like receptor 4	87.67%	92.50%
CHEMBL241	Q14432	Phosphodiesterase 3A	87.59%	92.94%
CHEMBL218	P21554	Cannabinoid CB1 receptor	87.49%	96.61%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	87.33%	95.50%
CHEMBL204	P00734	Thrombin	87.30%	96.01%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	86.52%	96.95%
CHEMBL1075162	Q13304	Uracil nucleotide/cysteinyl leukotriene receptor	84.81%	80.33%
CHEMBL1871	P10275	Androgen Receptor	84.63%	96.43%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	83.41%	97.86%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	82.89%	97.50%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	82.24%	100.00%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	82.12%	97.31%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.20%	95.89%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.10%	95.89%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.97%	100.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	80.06%	96.21%

Plants that contains it

• Asparagus filicinus

Cross-Links

• PubChem: 23624759
• LOTUS: LTS0022066
• wikiData: Q105198903