1-O-{13-[(2-O-hexopyranosylhexopyranosyl)oxy]-18-oxokaur-16-en-18-yl}hexopyranose

Details

• Internal ID: 50fcb26b-f791-4a5d-94c6-7833ae82e101
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides > Diterpene glycosides > Steviol glycosides
• IUPAC Name: [3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl] 13-[4,5-dihydroxy-6-(hydroxymethyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
• SMILES (Canonical): CC12CCCC(C1CCC34C2CCC(C3)(C(=C)C4)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)(C)C(=O)OC7C(C(C(C(O7)CO)O)O)O
• SMILES (Isomeric): CC12CCCC(C1CCC34C2CCC(C3)(C(=C)C4)OC5C(C(C(C(O5)CO)O)O)OC6C(C(C(C(O6)CO)O)O)O)(C)C(=O)OC7C(C(C(C(O7)CO)O)O)O
• InChI: InChI=1S/C38H60O18/c1-16-11-37-9-5-20-35(2,7-4-8-36(20,3)34(50)55-32-29(49)26(46)23(43)18(13-40)52-32)21(37)6-10-38(16,15-37)56-33-30(27(47)24(44)19(14-41)53-33)54-31-28(48)25(45)22(42)17(12-39)51-31/h17-33,39-49H,1,4-15H2,2-3H3
• InChI Key: UEDUENGHJMELGK-UHFFFAOYSA-N
• Popularity: 508 references in papers

Physical and Chemical Properties

• Molecular Formula: C₃₈H₆₀O₁₈
• Molecular Weight: 804.90 g/mol
• Exact Mass: 804.37796506 g/mol
• Topological Polar Surface Area (TPSA): 295.00 Ų
• XlogP: -1.20

Synonyms

• 57817-89-7
• Stevioside hydrate
• MFCD00079561
• 1-O-{13-[(2-O-hexopyranosylhexopyranosyl)oxy]-18-oxokaur-16-en-18-yl}hexopyranose
• SCHEMBL33429
• DTXSID40860721
• UEDUENGHJMELGK-UHFFFAOYSA-N
• AKOS005746954
• LS-15411
• SY076296
• FT-0654174
• 1-O-(13-[(2-O-Hexopyranosylhexopyranosyl)oxy]-18-oxokaur-16-en-18-yl)hexopyranose #

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	97.64%	91.11%
CHEMBL253	P34972	Cannabinoid CB2 receptor	97.26%	97.25%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.73%	96.09%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	94.68%	96.21%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.30%	94.45%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	90.96%	96.77%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	90.47%	95.50%
CHEMBL5255	O00206	Toll-like receptor 4	88.98%	92.50%
CHEMBL1907602	P06493	Cyclin-dependent kinase 1/cyclin B1	88.67%	91.24%
CHEMBL237	P41145	Kappa opioid receptor	88.27%	98.10%
CHEMBL3137262	O60341	LSD1/CoREST complex	87.45%	97.09%
CHEMBL3714130	P46095	G-protein coupled receptor 6	87.33%	97.36%
CHEMBL2581	P07339	Cathepsin D	86.65%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	86.26%	91.19%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	84.79%	94.33%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	84.03%	91.07%
CHEMBL1994	P08235	Mineralocorticoid receptor	82.49%	100.00%
CHEMBL226	P30542	Adenosine A1 receptor	81.88%	95.93%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.77%	95.89%
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	81.65%	96.38%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	81.49%	92.62%
CHEMBL2274	Q9H228	Sphingosine 1-phosphate receptor Edg-8	81.16%	100.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.04%	89.00%
CHEMBL1293316	Q9HBX9	Relaxin receptor 1	80.00%	82.50%

Plants that contains it

• Stevia rebaudiana

Cross-Links

• PubChem: 548198
• LOTUS: LTS0176468
• wikiData: Q105270817