(1R,2R)-1-(3,4-Dimethoxyphenyl)propane-1,2,3-triol

Details

• Internal ID: e11765fd-feb1-4c77-b771-9952db2809cb
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Methoxybenzenes > Dimethoxybenzenes
• IUPAC Name: (1R,2R)-1-(3,4-dimethoxyphenyl)propane-1,2,3-triol
• SMILES (Canonical): COC1=C(C=C(C=C1)C(C(CO)O)O)OC
• SMILES (Isomeric): COC1=C(C=C(C=C1)[C@H]([C@@H](CO)O)O)OC
• InChI: InChI=1S/C11H16O5/c1-15-9-4-3-7(5-10(9)16-2)11(14)8(13)6-12/h3-5,8,11-14H,6H2,1-2H3/t8-,11-/m1/s1
• InChI Key: NHELEQGRSPWRNT-LDYMZIIASA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₁H₁₆O₅
• Molecular Weight: 228.24 g/mol
• Exact Mass: 228.09977361 g/mol
• Topological Polar Surface Area (TPSA): 79.20 Ų
• XlogP: -0.30

Synonyms

• CHEMBL2011543
• 499135-15-8
• DTXSID70453064
• BDBM50379796

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL239	Q07869	Peroxisome proliferator-activated receptor alpha	15700 nM	EC50	via CMAUP
CHEMBL3979	Q03181	Peroxisome proliferator-activated receptor delta	22600 nM	EC50	PMID: 26916438
CHEMBL235	P37231	Peroxisome proliferator-activated receptor gamma	19300 nM	EC50	PMID: 17060520

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	97.57%	96.09%
CHEMBL1255126	O15151	Protein Mdm4	91.66%	90.20%
CHEMBL2581	P07339	Cathepsin D	91.05%	98.95%
CHEMBL4208	P20618	Proteasome component C5	90.47%	90.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.04%	96.00%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.78%	85.14%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.71%	86.33%
CHEMBL2535	P11166	Glucose transporter	87.56%	98.75%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.35%	99.17%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	85.76%	89.62%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	81.24%	91.11%
CHEMBL3492	P49721	Proteasome Macropain subunit	81.15%	90.24%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	80.65%	95.56%

Plants that contains it

• Asarum sieboldii

Cross-Links

• PubChem: 11042473
• NPASS: NPC135961
• ChEMBL: CHEMBL2011543
• LOTUS: LTS0053893
• wikiData: Q82274047