(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13S,14R,16R,18S)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14-yl]oxyoxane-3,4,5-triol

Details

• Internal ID: ce96a7a1-2c18-4362-a86e-c53098f78c0c
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: (2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13S,14R,16R,18S)-16-hydroxy-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-14-yl]oxyoxane-3,4,5-triol
• SMILES (Canonical): CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(C(CC(C6)O)OC7C(C(C(C(O7)CO)O)O)O)C)C)C)OC1
• 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[C@@H]6[C@@]5([C@@H](C[C@@H](C6)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)C)C)C)OC1
• InChI: InChI=1S/C33H54O9/c1-16-7-10-33(39-15-16)17(2)26-23(42-33)13-22-20-6-5-18-11-19(35)12-25(32(18,4)21(20)8-9-31(22,26)3)41-30-29(38)28(37)27(36)24(14-34)40-30/h16-30,34-38H,5-15H2,1-4H3/t16-,17+,18+,19-,20-,21+,22+,23+,24-,25-,26+,27-,28+,29-,30+,31+,32+,33-/m1/s1
• InChI Key: NGIWZTHACNOTTF-GOWFBADFSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₃H₅₄O₉
• Molecular Weight: 594.80 g/mol
• Exact Mass: 594.37678330 g/mol
• Topological Polar Surface Area (TPSA): 138.00 Ų
• XlogP: 3.90

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	97.66%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	95.24%	97.09%
CHEMBL218	P21554	Cannabinoid CB1 receptor	95.07%	96.61%
CHEMBL237	P41145	Kappa opioid receptor	94.40%	98.10%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.35%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	91.06%	100.00%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	90.99%	89.05%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.02%	97.25%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	89.79%	92.86%
CHEMBL5255	O00206	Toll-like receptor 4	87.80%	92.50%
CHEMBL259	P32245	Melanocortin receptor 4	85.87%	95.38%
CHEMBL241	Q14432	Phosphodiesterase 3A	85.83%	92.94%
CHEMBL3922	P50579	Methionine aminopeptidase 2	85.25%	97.28%
CHEMBL5608	Q16288	NT-3 growth factor receptor	84.99%	95.89%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	84.81%	100.00%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	84.32%	97.31%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.27%	95.50%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	83.76%	97.86%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	83.38%	96.21%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	82.93%	95.89%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.70%	100.00%
CHEMBL233	P35372	Mu opioid receptor	82.31%	97.93%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	82.15%	92.62%
CHEMBL2534	O15530	3-phosphoinositide dependent protein kinase-1	82.09%	95.36%
CHEMBL1806	P11388	DNA topoisomerase II alpha	81.83%	89.00%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	81.71%	91.24%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	81.62%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.41%	86.33%
CHEMBL3351	Q13085	Acetyl-CoA carboxylase 1	80.45%	93.04%
CHEMBL1907601	P11802	Cyclin-dependent kinase 4/cyclin D1	80.44%	98.99%
CHEMBL249	P25103	Neurokinin 1 receptor	80.38%	99.17%

Plants that contains it

• Ornithogalum thyrsoides

Cross-Links

• PubChem: 11342375
• LOTUS: LTS0074192
• wikiData: Q105178953