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

Details

• Internal ID: 33504579-02db-4e00-be7b-f5e299bdecba
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: (2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-4-hydroxy-6-(hydroxymethyl)-2-[(1S,2S,4S,5'R,6S,6'R,7S,8R,9S,12S,13R,16S)-6'-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-16-yl]oxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-3-yl]oxy-6-methyloxane-3,4,5-triol
• SMILES (Canonical): CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(CO8)O)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C)OC1O
• 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=C6[C@@]5(CC[C@@H](C6)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C)O[C@H]1O
• InChI: InChI=1S/C44H70O17/c1-18-8-13-44(61-38(18)53)19(2)29-27(60-44)15-25-23-7-6-21-14-22(9-11-42(21,4)24(23)10-12-43(25,29)5)56-41-37(59-40-34(51)32(49)30(47)20(3)55-40)35(52)36(28(16-45)57-41)58-39-33(50)31(48)26(46)17-54-39/h6,18-20,22-41,45-53H,7-17H2,1-5H3/t18-,19+,20+,22+,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: GWDRJZOJNRYLAE-GSIFDGDRSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₄₄H₇₀O₁₇
• Molecular Weight: 871.00 g/mol
• Exact Mass: 870.46130076 g/mol
• Topological Polar Surface Area (TPSA): 256.00 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	98.72%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.29%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	97.70%	95.93%
CHEMBL1914	P06276	Butyrylcholinesterase	94.97%	95.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.55%	97.09%
CHEMBL1994	P08235	Mineralocorticoid receptor	93.48%	100.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	88.24%	97.25%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.26%	94.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	86.84%	95.89%
CHEMBL2581	P07339	Cathepsin D	86.63%	98.95%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.51%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.31%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	85.87%	86.33%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	85.18%	89.05%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	83.79%	95.50%
CHEMBL5028	O14672	ADAM10	82.90%	97.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.97%	94.45%
CHEMBL218	P21554	Cannabinoid CB1 receptor	81.96%	96.61%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.62%	92.94%
CHEMBL1937	Q92769	Histone deacetylase 2	80.30%	94.75%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	80.22%	97.50%

Plants that contains it

• Solanum anguivi

Cross-Links

• PubChem: 101017664
• LOTUS: LTS0090343
• wikiData: Q105022252