(2R,3S,4R,5R,6S)-2-[(2S,3S,4R,5S,6S)-5-hydroxy-2-[(1S,2S,4S,6S,7R,8R,9S,12S,13S,14S,16R)-16-hydroxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-6-methyl-4-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol

Details

• Internal ID: 6a4ca776-4dc2-45f9-9c1c-821f43891f95
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: (2R,3S,4R,5R,6S)-2-[(2S,3S,4R,5S,6S)-5-hydroxy-2-[(1S,2S,4S,6S,7R,8R,9S,12S,13S,14S,16R)-16-hydroxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14-yl]oxy-6-methyl-4-[(2R,3S,4R,5S)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES (Canonical): CC1C2C(CC3C2(CCC4C3CC=C5C4(C(CC(C5)O)OC6C(C(C(C(O6)C)O)OC7C(C(C(CO7)O)O)O)OC8C(C(C(C(O8)C)O)O)O)C)C)OC19CCC(=C)CO9
• SMILES (Isomeric): C[C@@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC=C5[C@]4([C@H](C[C@@H](C5)O)O[C@@H]6[C@H]([C@@H]([C@H]([C@@H](O6)C)O)O[C@@H]7[C@H]([C@@H]([C@H](CO7)O)O)O)O[C@@H]8[C@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)C)C)O[C@@]19CCC(=C)CO9
• InChI: InChI=1S/C44H68O16/c1-18-9-12-44(54-16-18)19(2)30-28(60-44)15-26-24-8-7-22-13-23(45)14-29(43(22,6)25(24)10-11-42(26,30)5)57-41-38(59-40-36(52)34(50)31(47)20(3)55-40)37(32(48)21(4)56-41)58-39-35(51)33(49)27(46)17-53-39/h7,19-21,23-41,45-52H,1,8-17H2,2-6H3/t19-,20+,21+,23-,24-,25+,26+,27+,28+,29+,30+,31+,32+,33-,34-,35+,36+,37-,38+,39-,40-,41-,42+,43-,44+/m1/s1
• InChI Key: TUGIMPIIFGDQLI-FEWCXTCGSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₄H₆₈O₁₆
• Molecular Weight: 853.00 g/mol
• Exact Mass: 852.45073608 g/mol
• Topological Polar Surface Area (TPSA): 236.00 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	98.33%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.06%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	96.94%	95.93%
CHEMBL1994	P08235	Mineralocorticoid receptor	94.66%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.54%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.69%	89.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	90.19%	97.09%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.28%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.76%	94.45%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	85.91%	94.00%
CHEMBL2581	P07339	Cathepsin D	84.49%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.10%	95.89%
CHEMBL1914	P06276	Butyrylcholinesterase	83.83%	95.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	82.43%	92.94%

Plants that contains it

• Beaucarnea recurvata

Cross-Links

• PubChem: 162859879
• LOTUS: LTS0043172
• wikiData: Q105264753