[(2S,3R,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[(1R,2S,4S,5'S,6R,7S,8S,9S,12S,13R,16S)-8-hydroxy-5'-(hydroxymethyl)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate

Details

• Internal ID: f393b8eb-bbf4-4d82-81d0-4ad498ed3132
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: [(2S,3R,4S,5R,6S)-6-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-2-[(1R,2S,4S,5'S,6R,7S,8S,9S,12S,13R,16S)-8-hydroxy-5'-(hydroxymethyl)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-6-(hydroxymethyl)oxan-3-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate
• SMILES (Canonical): CC1C(C(C(C(O1)OC2C(C(C(OC2OC3CCC4(C5CCC6(C(C5CC=C4C3)CC7C6(C(C8(O7)CCC(CO8)CO)C)O)C)C)CO)O)O)O)O)OC(=O)C
• SMILES (Isomeric): C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@@H]([C@H](O[C@H]2O[C@H]3CC[C@@]4([C@H]5CC[C@]6([C@H]([C@@H]5CC=C4C3)C[C@H]7[C@@]6([C@@H]([C@]8(O7)CC[C@H](CO8)CO)C)O)C)C)CO)O)O)O)O)OC(=O)C
• InChI: InChI=1S/C41H64O15/c1-19-34(52-21(3)44)32(47)33(48)36(51-19)55-35-31(46)30(45)28(17-43)54-37(35)53-24-9-11-38(4)23(14-24)6-7-25-26(38)10-12-39(5)27(25)15-29-41(39,49)20(2)40(56-29)13-8-22(16-42)18-50-40/h6,19-20,22,24-37,42-43,45-49H,7-18H2,1-5H3/t19-,20+,22-,24-,25+,26-,27-,28+,29-,30+,31-,32-,33+,34-,35+,36-,37+,38-,39-,40+,41+/m0/s1
• InChI Key: YFSZOLDNIMMDBN-XFWCDFPLSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₁H₆₄O₁₅
• Molecular Weight: 796.90 g/mol
• Exact Mass: 796.42452133 g/mol
• Topological Polar Surface Area (TPSA): 223.00 Ų
• XlogP: 1.10

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	98.67%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	97.58%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	95.25%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	94.11%	100.00%
CHEMBL226	P30542	Adenosine A1 receptor	93.99%	95.93%
CHEMBL2581	P07339	Cathepsin D	93.46%	98.95%
CHEMBL1821	P08173	Muscarinic acetylcholine receptor M4	92.73%	94.08%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	92.06%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.32%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.24%	97.09%
CHEMBL216	P11229	Muscarinic acetylcholine receptor M1	89.52%	94.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.22%	89.00%
CHEMBL1914	P06276	Butyrylcholinesterase	88.21%	95.00%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	87.05%	94.62%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	86.79%	91.24%
CHEMBL1937	Q92769	Histone deacetylase 2	86.44%	94.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.33%	95.56%
CHEMBL3359	P21462	Formyl peptide receptor 1	86.26%	93.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.38%	94.45%
CHEMBL340	P08684	Cytochrome P450 3A4	85.21%	91.19%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	84.43%	86.92%
CHEMBL5255	O00206	Toll-like receptor 4	83.85%	92.50%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.59%	96.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.84%	94.00%
CHEMBL5028	O14672	ADAM10	82.02%	97.50%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	81.19%	95.71%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.19%	95.89%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.06%	95.50%

Plants that contains it

• Trillium erectum

Cross-Links

• PubChem: 25149576
• LOTUS: LTS0269559
• wikiData: Q105347793