Acetovanillone primeveroside

Details

• Internal ID: f87b6e40-d8e5-471b-8804-7dcee23675fb
• Taxonomy: Organic oxygen compounds > Organooxygen compounds > Carbohydrates and carbohydrate conjugates > Glycosyl compounds > Phenolic glycosides
• IUPAC Name: 1-[3-methoxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxyphenyl]ethanone
• SMILES (Canonical): CC(=O)C1=CC(=C(C=C1)OC2C(C(C(C(O2)COC3C(C(C(CO3)O)O)O)O)O)O)OC
• SMILES (Isomeric): CC(=O)C1=CC(=C(C=C1)O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO[C@H]3[C@@H]([C@H]([C@@H](CO3)O)O)O)O)O)O)OC
• InChI: InChI=1S/C20H28O12/c1-8(21)9-3-4-11(12(5-9)28-2)31-20-18(27)16(25)15(24)13(32-20)7-30-19-17(26)14(23)10(22)6-29-19/h3-5,10,13-20,22-27H,6-7H2,1-2H3/t10-,13-,14+,15-,16+,17-,18-,19+,20-/m1/s1
• InChI Key: PBILEZBWIBJOSA-UMSLJHCASA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₈O₁₂
• Molecular Weight: 460.40 g/mol
• Exact Mass: 460.15807632 g/mol
• Topological Polar Surface Area (TPSA): 185.00 Ų
• XlogP: -2.70

Synonyms

• AKOS040735402
• NCGC00384614-01
• NCGC00384614-01_C20H28O12_4-Acetyl-2-methoxyphenyl 6-O-beta-D-xylopyranosyl-beta-D-glucopyranoside

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	97.82%	96.09%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.76%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.44%	86.33%
CHEMBL220	P22303	Acetylcholinesterase	91.31%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.00%	99.17%
CHEMBL4208	P20618	Proteasome component C5	89.90%	90.00%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	87.87%	89.62%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.54%	89.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	87.49%	96.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.75%	94.00%
CHEMBL241	Q14432	Phosphodiesterase 3A	86.61%	92.94%
CHEMBL2535	P11166	Glucose transporter	85.44%	98.75%
CHEMBL4657	Q6V1X1	Dipeptidyl peptidase VIII	83.53%	97.21%
CHEMBL5608	Q16288	NT-3 growth factor receptor	83.45%	95.89%
CHEMBL2581	P07339	Cathepsin D	82.24%	98.95%
CHEMBL340	P08684	Cytochrome P450 3A4	81.39%	91.19%
CHEMBL3476	O15111	Inhibitor of nuclear factor kappa B kinase alpha subunit	81.13%	95.83%
CHEMBL1907603	Q05586	Glutamate NMDA receptor; GRIN1/GRIN2B	80.19%	95.89%

Plants that contains it

• Penstemon secundiflorus
• Stachys byzantina

Cross-Links

• PubChem: 24721183
• LOTUS: LTS0140865
• wikiData: Q104399823