(2S,3R,4R,5R,6S)-2-[(2R,3R,4S,5S,6R)-5-hydroxy-2-[(1R,2S,4S,5'R,6R,7S,8R,9S,10R,12S,13R,16S)-10-hydroxy-5'-(hydroxymethyl)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]oxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol

Details

• Internal ID: 2f66bb3d-1169-4169-a44e-16975b65c200
• 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)-5-hydroxy-2-[(1R,2S,4S,5'R,6R,7S,8R,9S,10R,12S,13R,16S)-10-hydroxy-5'-(hydroxymethyl)-7,9,13-trimethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-piperidine]-16-yl]oxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-4-yl]oxy-6-methyloxane-3,4,5-triol
• InChI: InChI=1S/C45H73NO17/c1-18-30-27(63-45(18)11-8-21(16-47)15-46-45)13-26-24-7-6-22-12-23(9-10-43(22,4)25(24)14-29(49)44(26,30)5)59-42-39(62-41-37(56)35(54)32(51)20(3)58-41)38(33(52)28(17-48)60-42)61-40-36(55)34(53)31(50)19(2)57-40/h6,18-21,23-42,46-56H,7-17H2,1-5H3/t18-,19-,20-,21+,23-,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: MFRSVSBUKADIDS-LDODABPESA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₄₅H₇₃NO₁₇
• Molecular Weight: 900.10 g/mol
• Exact Mass: 899.48784986 g/mol
• Topological Polar Surface Area (TPSA): 279.00 Ų
• XlogP: -1.00

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	98.28%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	96.83%	97.09%
CHEMBL226	P30542	Adenosine A1 receptor	96.18%	95.93%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.42%	86.33%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.40%	97.25%
CHEMBL1994	P08235	Mineralocorticoid receptor	90.24%	100.00%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	89.63%	96.21%
CHEMBL5608	Q16288	NT-3 growth factor receptor	88.36%	95.89%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.21%	94.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.19%	94.45%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.40%	92.94%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	86.15%	89.05%
CHEMBL2581	P07339	Cathepsin D	86.00%	98.95%
CHEMBL1907605	P24864	Cyclin-dependent kinase 2/cyclin E1	85.97%	92.88%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.50%	89.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	85.20%	91.24%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.84%	95.50%
CHEMBL218	P21554	Cannabinoid CB1 receptor	84.39%	96.61%
CHEMBL1937	Q92769	Histone deacetylase 2	83.70%	94.75%
CHEMBL237	P41145	Kappa opioid receptor	82.89%	98.10%
CHEMBL4072	P07858	Cathepsin B	82.72%	93.67%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	81.80%	93.04%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	81.56%	95.89%

Plants that contains it

• Solanum nigrum

Cross-Links

• PubChem: 162985894
• LOTUS: LTS0179737
• wikiData: Q105162971