Schidigerasaponin C2

Details

• Internal ID: ec9b8730-692c-45a5-b6fa-adcfbfd9ad79
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1R,2S,4S,6R,7S,8R,9S,12S,13S,15S,16R,18R)-15-hydroxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
• SMILES (Canonical): CC1C2C(CC3C2(CCC4C3CCC5C4(CC(C(C5)OC6C(C(C(C(O6)CO)O)O)OC7C(C(C(C(O7)CO)O)O)O)O)C)C)OC18CCC(=C)CO8
• SMILES (Isomeric): C[C@H]1[C@H]2[C@H](C[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC[C@H]5[C@@]4(C[C@@H]([C@@H](C5)O[C@H]6[C@@H]([C@H]([C@H]([C@H](O6)CO)O)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)C)C)O[C@]18CCC(=C)CO8
• InChI: InChI=1S/C39H62O14/c1-17-7-10-39(48-16-17)18(2)28-25(53-39)12-22-20-6-5-19-11-24(23(42)13-38(19,4)21(20)8-9-37(22,28)3)49-36-34(32(46)30(44)27(15-41)51-36)52-35-33(47)31(45)29(43)26(14-40)50-35/h18-36,40-47H,1,5-16H2,2-4H3/t18-,19+,20+,21-,22-,23-,24+,25-,26+,27+,28-,29+,30-,31-,32-,33+,34+,35-,36+,37-,38-,39+/m0/s1
• InChI Key: AQYRNJPPAIKAIO-UUTXUEGQSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₆₂O₁₄
• Molecular Weight: 754.90 g/mol
• Exact Mass: 754.41395665 g/mol
• Topological Polar Surface Area (TPSA): 217.00 Ų
• XlogP: 1.70

Synonyms

• schidigera-saponin C2
• CHEMBL501493
• CHEBI:192849
• DTXSID501124624
• 266997-36-8
• (2beta,3beta,5beta)-2-Hydroxyspirost-25(27)-en-3-yl 2-O-beta-D-glucopyranosyl-beta-D-galactopyranoside
• (2S,3R,4S,5S,6R)-2-[(2R,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-[(1R,2S,4S,6R,7S,8R,9S,12S,13S,15S,16R,18R)-15-hydroxy-7,9,13-trimethyl-5'-methylidenespiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]oxyoxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol

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	98.53%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.28%	91.11%
CHEMBL1994	P08235	Mineralocorticoid receptor	94.76%	100.00%
CHEMBL237	P41145	Kappa opioid receptor	92.80%	98.10%
CHEMBL3137262	O60341	LSD1/CoREST complex	92.03%	97.09%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	90.76%	96.21%
CHEMBL226	P30542	Adenosine A1 receptor	90.67%	95.93%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	90.20%	95.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.81%	94.45%
CHEMBL259	P32245	Melanocortin receptor 4	87.26%	95.38%
CHEMBL2996	Q05655	Protein kinase C delta	86.20%	97.79%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.07%	95.89%
CHEMBL233	P35372	Mu opioid receptor	85.06%	97.93%
CHEMBL218	P21554	Cannabinoid CB1 receptor	84.65%	96.61%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	84.33%	95.89%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	83.70%	92.86%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	83.39%	97.86%
CHEMBL4581	P52732	Kinesin-like protein 1	82.25%	93.18%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	81.90%	95.58%
CHEMBL241	Q14432	Phosphodiesterase 3A	81.42%	92.94%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	81.29%	89.05%

Plants that contains it

• Yucca schidigera

Cross-Links

• PubChem: 10842790
• LOTUS: LTS0059485
• wikiData: Q104917168