Schidigerasaponin F2

Details

• Internal ID: 72166dfb-449e-47ef-a468-a962e98a7a4a
• Taxonomy: Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroidal saponins
• IUPAC Name: 2-[4,5-dihydroxy-6-(hydroxymethyl)-2-(15-hydroxy-5',7,9,13-tetramethylspiro[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): CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CC(C(C6)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)C)C)C)OC1
• SMILES (Isomeric): CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CC(C(C6)OC7C(C(C(C(O7)CO)O)O)OC8C(C(C(C(O8)CO)O)O)O)O)C)C)C)OC1
• InChI: InChI=1S/C39H64O14/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/h17-36,40-47H,5-16H2,1-4H3
• InChI Key: ZGVRGXGXZKITGK-UHFFFAOYSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₉H₆₄O₁₄
• Molecular Weight: 756.90 g/mol
• Exact Mass: 756.42960671 g/mol
• Topological Polar Surface Area (TPSA): 217.00 Ų
• XlogP: 2.30

Synonyms

• ANEMARRHENASAPONIN A2
• 117210-12-5
• Compound NP-018646
• CHEBI:197015
• AKOS040738363
• CID 156600281
• B0005-479884
• 2-[4,5-dihydroxy-6-(hydroxymethyl)-2-(15-hydroxy-5',7,9,13-tetramethylspiro[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	98.37%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.80%	91.11%
CHEMBL218	P21554	Cannabinoid CB1 receptor	95.14%	96.61%
CHEMBL3137262	O60341	LSD1/CoREST complex	94.71%	97.09%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	93.54%	96.21%
CHEMBL237	P41145	Kappa opioid receptor	93.51%	98.10%
CHEMBL1994	P08235	Mineralocorticoid receptor	92.70%	100.00%
CHEMBL233	P35372	Mu opioid receptor	92.55%	97.93%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	92.18%	95.50%
CHEMBL2955	O95136	Sphingosine 1-phosphate receptor Edg-5	90.49%	92.86%
CHEMBL226	P30542	Adenosine A1 receptor	90.11%	95.93%
CHEMBL4618	P09960	Leukotriene A4 hydrolase	89.97%	97.86%
CHEMBL6136	O60341	Lysine-specific histone demethylase 1	88.70%	95.58%
CHEMBL5255	O00206	Toll-like receptor 4	88.53%	92.50%
CHEMBL259	P32245	Melanocortin receptor 4	87.52%	95.38%
CHEMBL204	P00734	Thrombin	87.41%	96.01%
CHEMBL4681	P42330	Aldo-keto-reductase family 1 member C3	87.13%	89.05%
CHEMBL253	P34972	Cannabinoid CB2 receptor	86.94%	97.25%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	85.71%	96.38%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	85.70%	95.89%
CHEMBL5608	Q16288	NT-3 growth factor receptor	85.39%	95.89%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.03%	94.45%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	84.12%	100.00%
CHEMBL3922	P50579	Methionine aminopeptidase 2	83.74%	97.28%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	83.69%	86.92%
CHEMBL1163125	O60885	Bromodomain-containing protein 4	83.50%	97.31%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	82.78%	96.95%
CHEMBL5524	Q99873	Protein-arginine N-methyltransferase 1	82.08%	96.67%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	81.26%	96.77%
CHEMBL5888	Q99558	Mitogen-activated protein kinase kinase kinase 14	81.18%	100.00%
CHEMBL4370	P16662	UDP-glucuronosyltransferase 2B7	80.91%	100.00%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	80.82%	95.83%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.79%	92.94%

Plants that contains it

• Anemarrhena asphodeloides
• Yucca gloriosa
• Yucca schidigera

Cross-Links

• PubChem: 14102069
• LOTUS: LTS0155642
• wikiData: Q105375458