(2S,3S,4R,5R,6S)-6-[[(2R,3R,4S,5S,6R)-3,5-dihydroxy-2-methyl-6-[(1R,2S,4R,5'S,6R,7R,8R,9S,12S,13R,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]oxyoxan-4-yl]oxymethyl]oxane-2,3,4,5-tetrol

Details

• Internal ID: f32816a1-8578-405e-819f-732edb161f26
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: (2S,3S,4R,5R,6S)-6-[[(2R,3R,4S,5S,6R)-3,5-dihydroxy-2-methyl-6-[(1R,2S,4R,5'S,6R,7R,8R,9S,12S,13R,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]oxyoxan-4-yl]oxymethyl]oxane-2,3,4,5-tetrol
• SMILES (Canonical): CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(CCC(C6)OC7C(C(C(C(O7)C)O)OCC8C(C(C(C(O8)O)O)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)C)O)OC[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)O)O)O)O)O)C)C)C)NC1
• InChI: InChI=1S/C39H63NO11/c1-18-8-13-39(40-16-18)19(2)28-26(51-39)15-25-23-7-6-21-14-22(9-11-37(21,4)24(23)10-12-38(25,28)5)49-36-33(45)34(29(41)20(3)48-36)47-17-27-30(42)31(43)32(44)35(46)50-27/h6,18-20,22-36,40-46H,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+/m0/s1
• InChI Key: SGEKLQMLYWFVFY-CKSWOKIPSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₆₃NO₁₁
• Molecular Weight: 721.90 g/mol
• Exact Mass: 721.44011183 g/mol
• Topological Polar Surface Area (TPSA): 180.00 Ų
• XlogP: 2.10

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	98.97%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.76%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	98.20%	95.93%
CHEMBL3137262	O60341	LSD1/CoREST complex	97.49%	97.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.75%	94.45%
CHEMBL253	P34972	Cannabinoid CB2 receptor	94.49%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.25%	100.00%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	90.13%	89.05%
CHEMBL5608	Q16288	NT-3 growth factor receptor	89.76%	95.89%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	89.49%	95.89%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.77%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.26%	86.33%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.18%	92.94%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	84.84%	91.71%
CHEMBL1914	P06276	Butyrylcholinesterase	84.20%	95.00%
CHEMBL2581	P07339	Cathepsin D	83.92%	98.95%
CHEMBL2996	Q05655	Protein kinase C delta	83.78%	97.79%
CHEMBL5957	P21589	5'-nucleotidase	83.43%	97.78%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	82.25%	92.88%
CHEMBL1871	P10275	Androgen Receptor	80.73%	96.43%
CHEMBL3430907	Q96GD4	Aurora kinase B/Inner centromere protein	80.13%	97.50%

Plants that contains it

• Solanum virginianum

Cross-Links

• PubChem: 138108074
• LOTUS: LTS0128746
• wikiData: Q105252251