1-Vanilloylglucose

Details

• Internal ID: 441f01d4-75f6-44fa-adaf-514fb8f6ce34
• Taxonomy: Benzenoids > Phenols > Methoxyphenols > Gingerdiols
• IUPAC Name: (3R,4S,5R,6R)-3,4,5,6,7-pentahydroxy-1-(4-hydroxy-3-methoxyphenyl)heptane-1,2-dione
• SMILES (Canonical): COC1=C(C=CC(=C1)C(=O)C(=O)C(C(C(C(CO)O)O)O)O)O
• SMILES (Isomeric): COC1=C(C=CC(=C1)C(=O)C(=O)[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)O
• InChI: InChI=1S/C14H18O9/c1-23-9-4-6(2-3-7(9)16)10(18)12(20)14(22)13(21)11(19)8(17)5-15/h2-4,8,11,13-17,19,21-22H,5H2,1H3/t8-,11-,13+,14+/m1/s1
• InChI Key: WGSQZAKTMBFXLJ-BLJJELEKSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₈O₉
• Molecular Weight: 330.29 g/mol
• Exact Mass: 330.09508215 g/mol
• Topological Polar Surface Area (TPSA): 165.00 Ų
• XlogP: -2.30

Synonyms

There are no found synonyms.

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	96.44%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.09%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	93.81%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.95%	86.33%
CHEMBL1255126	O15151	Protein Mdm4	90.31%	90.20%
CHEMBL2535	P11166	Glucose transporter	90.00%	98.75%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.84%	95.56%
CHEMBL2581	P07339	Cathepsin D	87.65%	98.95%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.70%	96.00%
CHEMBL4208	P20618	Proteasome component C5	86.33%	90.00%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.37%	96.95%
CHEMBL1907591	P30926	Neuronal acetylcholine receptor; alpha4/beta4	82.06%	100.00%
CHEMBL3194	P02766	Transthyretin	81.43%	90.71%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.01%	90.71%
CHEMBL1287628	Q9Y5S8	NADPH oxidase 1	80.87%	95.48%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	80.43%	89.62%

Plants that contains it

• Capsicum annuum

Cross-Links

• PubChem: 129650927
• LOTUS: LTS0124205
• wikiData: Q105304868