Stevisalioside A

Details

• Internal ID: 4f7e334f-2f58-493f-af9a-e319e4e9b9ee
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides
• IUPAC Name: [3,4-diacetyloxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl] 11-hydroxy-5,9-dimethyl-13-methylidene-16-oxotetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate
• SMILES (Canonical): CC(=O)OC1C(C(OC(C1OC(=O)C)OC(=O)C2(CCCC3(C2CCC45C3C(C(C(=C)C4)C(=O)C5)O)C)C)CO)OC6C(C(C(CO6)O)O)O
• SMILES (Isomeric): CC(=O)OC1C(C(OC(C1OC(=O)C)OC(=O)C2(CCCC3(C2CCC45C3C(C(C(=C)C4)C(=O)C5)O)C)C)CO)OC6C(C(C(CO6)O)O)O
• InChI: InChI=1S/C35H50O15/c1-15-11-35-10-7-21-33(4,29(35)24(42)22(15)18(39)12-35)8-6-9-34(21,5)32(44)50-31-28(47-17(3)38)27(46-16(2)37)26(20(13-36)48-31)49-30-25(43)23(41)19(40)14-45-30/h19-31,36,40-43H,1,6-14H2,2-5H3
• InChI Key: DYJKTUJXLVAKKU-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₃₅H₅₀O₁₅
• Molecular Weight: 710.80 g/mol
• Exact Mass: 710.31497088 g/mol
• Topological Polar Surface Area (TPSA): 225.00 Ų
• XlogP: 0.10

Synonyms

• 142934-44-9
• Ent-11beta-hydroxy-13-oxoatis-16-en-19-oic acid alpha-L-arabinopyranosyl-(1-4)-2',3'-diacetyl-beta-D-glucopyranosyl ester
• Atis-16-en-18-oic acid, 11-hydroxy-13-oxo-, 2,3-di-O-acetyl-4-O-alpha-L-arabinopyranosyl-beta-D-glucopyranosyl ester, (4alpha,5beta,8alpha,9beta,10alpha,11beta,12alpha)-
• DTXSID30931691
• [3,4-diacetyloxy-6-(hydroxymethyl)-5-(3,4,5-trihydroxyoxan-2-yl)oxyoxan-2-yl] 11-hydroxy-5,9-dimethyl-13-methylidene-16-oxotetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate
• 2,3-Di-O-acetyl-1-O-(11-hydroxy-13,18-dioxoatis-16-en-18-yl)-4-O-pentopyranosylhexopyranose

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.91%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	98.43%	97.25%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	95.25%	96.77%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.90%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.88%	96.09%
CHEMBL2581	P07339	Cathepsin D	91.76%	98.95%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	90.06%	91.24%
CHEMBL5255	O00206	Toll-like receptor 4	88.90%	92.50%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.88%	89.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.64%	85.14%
CHEMBL4040	P28482	MAP kinase ERK2	86.81%	83.82%
CHEMBL5608	Q16288	NT-3 growth factor receptor	86.40%	95.89%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	85.62%	95.56%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.75%	91.07%
CHEMBL1994	P08235	Mineralocorticoid receptor	84.29%	100.00%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	83.51%	92.62%
CHEMBL340	P08684	Cytochrome P450 3A4	83.37%	91.19%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	82.98%	100.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.84%	94.00%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.74%	97.09%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	82.73%	95.50%
CHEMBL218	P21554	Cannabinoid CB1 receptor	82.52%	96.61%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	81.98%	94.33%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	81.90%	96.21%

Plants that contains it

• Stevia salicifolia

Cross-Links

• PubChem: 3083369
• LOTUS: LTS0160935
• wikiData: Q82907275