Acuminoside

Details

• Internal ID: dada2bdd-fa02-411c-a151-e6e08a5dca87
• Taxonomy: Lipids and lipid-like molecules > Prenol lipids > Terpene glycosides
• IUPAC Name: 2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(2Z)-3,7-dimethylocta-2,6-dienoxy]oxane-3,4,5-triol
• SMILES (Canonical): CC(=CCCC(=CCOC1C(C(C(C(O1)COC2C(C(CO2)(CO)O)O)O)O)O)C)C
• SMILES (Isomeric): CC(=CCC/C(=C\COC1C(C(C(C(O1)COC2C(C(CO2)(CO)O)O)O)O)O)/C)C
• InChI: InChI=1S/C21H36O10/c1-12(2)5-4-6-13(3)7-8-28-19-17(25)16(24)15(23)14(31-19)9-29-20-18(26)21(27,10-22)11-30-20/h5,7,14-20,22-27H,4,6,8-11H2,1-3H3/b13-7-
• InChI Key: RFFYIBOJHUSIGD-QPEQYQDCSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₃₆O₁₀
• Molecular Weight: 448.50 g/mol
• Exact Mass: 448.23084734 g/mol
• Topological Polar Surface Area (TPSA): 158.00 Ų
• XlogP: -0.50

Synonyms

• CHEBI:168502
• 2-[[3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxymethyl]-6-[(2Z)-3,7-dimethylocta-2,6-dienoxy]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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.38%	91.11%
CHEMBL226	P30542	Adenosine A1 receptor	94.20%	95.93%
CHEMBL3401	O75469	Pregnane X receptor	89.28%	94.73%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	89.13%	96.09%
CHEMBL3137262	O60341	LSD1/CoREST complex	88.18%	97.09%
CHEMBL4187	Q99250	Sodium channel protein type II alpha subunit	86.61%	95.50%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.23%	94.45%
CHEMBL1994	P08235	Mineralocorticoid receptor	83.76%	100.00%
CHEMBL5957	P21589	5'-nucleotidase	82.51%	97.78%
CHEMBL2581	P07339	Cathepsin D	82.13%	98.95%
CHEMBL2072	P35499	Sodium channel protein type IV alpha subunit	81.82%	92.32%
CHEMBL4769	O95749	Geranylgeranyl pyrophosphate synthetase	81.79%	92.08%
CHEMBL3714130	P46095	G-protein coupled receptor 6	81.73%	97.36%
CHEMBL5163	Q9NY46	Sodium channel protein type III alpha subunit	81.64%	96.90%
CHEMBL5608	Q16288	NT-3 growth factor receptor	81.37%	95.89%
CHEMBL253	P34972	Cannabinoid CB2 receptor	80.86%	97.25%
CHEMBL241	Q14432	Phosphodiesterase 3A	80.25%	92.94%

Plants that contains it

• Hypoxis acuminata
• Hypoxis obtusa
• Vitis vinifera

Cross-Links

• PubChem: 131750855
• LOTUS: LTS0092666
• wikiData: Q105235373