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

Details

• Internal ID: c1cf90ce-5c40-4f8e-9560-d50c2875f426
• 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,5R,6R)-4-hydroxy-2-(hydroxymethyl)-6-[(1S,2S,4S,5'S,6S,7S,8R,9S,12S,13R,16S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]oxy-5-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-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(C(O8)C)O)O)O)O)OC9C(C(C(C(O9)C)O)O)O)C)C)C)NC1
• 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]([C@@H](O8)C)O)O)O)O)O[C@H]9[C@@H]([C@@H]([C@H]([C@@H](O9)C)O)O)O)C)C)C)NC1
• InChI: InChI=1S/C45H73NO15/c1-19-9-14-45(46-17-19)20(2)30-28(61-45)16-27-25-8-7-23-15-24(10-12-43(23,5)26(25)11-13-44(27,30)6)57-42-39(60-41-36(53)34(51)32(49)22(4)56-41)37(54)38(29(18-47)58-42)59-40-35(52)33(50)31(48)21(3)55-40/h7,19-22,24-42,46-54H,8-18H2,1-6H3/t19-,20-,21-,22-,24-,25+,26-,27-,28-,29+,30-,31-,32-,33+,34+,35+,36+,37-,38-,39+,40-,41-,42+,43-,44-,45-/m0/s1
• InChI Key: MBWUSSKCCUMJHO-XTFFGKRZSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₅H₇₃NO₁₅
• Molecular Weight: 868.10 g/mol
• Exact Mass: 867.49802062 g/mol
• Topological Polar Surface Area (TPSA): 239.00 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	99.05%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.56%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	97.28%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	96.38%	95.93%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.27%	97.25%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	92.36%	89.05%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.48%	100.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	91.30%	94.45%
CHEMBL5608	Q16288	NT-3 growth factor receptor	90.71%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.82%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.16%	89.00%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	88.01%	95.89%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.52%	86.33%
CHEMBL218	P21554	Cannabinoid CB1 receptor	86.49%	96.61%
CHEMBL1914	P06276	Butyrylcholinesterase	84.84%	95.00%
CHEMBL332	P03956	Matrix metalloproteinase-1	83.41%	94.50%
CHEMBL2581	P07339	Cathepsin D	82.67%	98.95%
CHEMBL2996	Q05655	Protein kinase C delta	82.54%	97.79%
CHEMBL1937	Q92769	Histone deacetylase 2	82.46%	94.75%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	82.27%	97.50%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.93%	92.94%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	81.88%	95.50%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	80.98%	100.00%
CHEMBL5524	Q99873	Protein-arginine N-methyltransferase 1	80.63%	96.67%

Plants that contains it

• Solanum aculeastrum
• Solanum dulcamara

Cross-Links

• PubChem: 159521757
• LOTUS: LTS0250165
• wikiData: Q105161004