Shionoside C

Details

• Internal ID: cabc0141-ceaa-48ca-bab2-2dc9127e56f4
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
• IUPAC Name: 2-[(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)methoxy]-6-[(9-hydroxy-2,2-dimethyl-1,3,7-trioxaspiro[4.4]nonan-8-yl)oxymethyl]oxane-3,4,5-triol
• SMILES (Canonical): CC1(C2CCC(C2)C1COC3C(C(C(C(O3)COC4C(C5(CO4)COC(O5)(C)C)O)O)O)O)C
• SMILES (Isomeric): CC1(C2CCC(C2)C1COC3C(C(C(C(O3)COC4C(C5(CO4)COC(O5)(C)C)O)O)O)O)C
• InChI: InChI=1S/C24H40O10/c1-22(2)13-6-5-12(7-13)14(22)8-29-20-18(27)17(26)16(25)15(33-20)9-30-21-19(28)24(10-31-21)11-32-23(3,4)34-24/h12-21,25-28H,5-11H2,1-4H3
• InChI Key: WMCBNRYIQQZLBT-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₄H₄₀O₁₀
• Molecular Weight: 488.60 g/mol
• Exact Mass: 488.26214747 g/mol
• Topological Polar Surface Area (TPSA): 136.00 Ų
• XlogP: 0.30

Synonyms

• 152020-08-1
• 2-[(3,3-dimethyl-2-bicyclo[2.2.1]heptanyl)methoxy]-6-[(9-hydroxy-2,2-dimethyl-1,3,7-trioxaspiro[4.4]nonan-8-yl)oxymethyl]oxane-3,4,5-triol
• DTXSID70934404
• AKOS040754024
• L-endo-Camphanol-8-(3,5-isopropylidene-beta-apiofuranosyl-1-6-glucopryanoside)
• (3,3-Dimethylbicyclo[2.2.1]heptan-2-yl)methyl 6-O-(9-hydroxy-2,2-dimethyl-1,3,7-trioxaspiro[4.4]nonan-8-yl)hexopyranoside
• beta-D-Glucopyranoside, ((1R,2R,4S)-3,3-dimethylbicyclo(221)hept-2-yl)methyl 6-O-(3,5-O-(1-methylethylidene)-D-apio-beta-D-furanosyl)-
• beta-D-Glucopyranoside, (3,3-dimethylbicyclo(2.2.1)hept-2-yl)methyl 6-O-(3,5-O-(1-methylethylidene)-D-apio-beta-D-furanosyl)-, (1R-endo)-

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	97.92%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.97%	91.11%
CHEMBL3137262	O60341	LSD1/CoREST complex	93.44%	97.09%
CHEMBL253	P34972	Cannabinoid CB2 receptor	90.34%	97.25%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.09%	92.94%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	84.33%	95.50%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.95%	95.89%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	83.19%	95.89%
CHEMBL215	P09917	Arachidonate 5-lipoxygenase	82.67%	92.68%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.47%	94.00%
CHEMBL4051	P13569	Cystic fibrosis transmembrane conductance regulator	81.84%	95.71%
CHEMBL2581	P07339	Cathepsin D	80.64%	98.95%
CHEMBL1994	P08235	Mineralocorticoid receptor	80.54%	100.00%
CHEMBL226	P30542	Adenosine A1 receptor	80.36%	95.93%
CHEMBL5255	O00206	Toll-like receptor 4	80.19%	92.50%

Plants that contains it

• Aster tataricus

Cross-Links

• PubChem: 192569
• LOTUS: LTS0170000
• wikiData: Q82910291