3,4-Dimethoxylonchocarpin

Details

• Internal ID: 9dd925c8-a505-4786-933a-e1b1258fa1cd
• Taxonomy: Phenylpropanoids and polyketides > Linear 1,3-diarylpropanoids > Chalcones and dihydrochalcones > 2-Hydroxychalcones
• IUPAC Name: (E)-3-(3,4-dimethoxyphenyl)-1-(5-hydroxy-2,2-dimethylchromen-6-yl)prop-2-en-1-one
• SMILES (Canonical): CC1(C=CC2=C(O1)C=CC(=C2O)C(=O)C=CC3=CC(=C(C=C3)OC)OC)C
• SMILES (Isomeric): CC1(C=CC2=C(O1)C=CC(=C2O)C(=O)/C=C/C3=CC(=C(C=C3)OC)OC)C
• InChI: InChI=1S/C22H22O5/c1-22(2)12-11-16-18(27-22)10-7-15(21(16)24)17(23)8-5-14-6-9-19(25-3)20(13-14)26-4/h5-13,24H,1-4H3/b8-5+
• InChI Key: NPDBZFZFFJSOFA-VMPITWQZSA-N
• Popularity: 4 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₂O₅
• Molecular Weight: 366.40 g/mol
• Exact Mass: 366.14672380 g/mol
• Topological Polar Surface Area (TPSA): 65.00 Ų
• XlogP: 4.80

Synonyms

• CHEMBL2043072
• 6'',6''-Dimethylpyrano[2'',3'':4',3']-2'-hydroxy-3,4-dimethoxychalcone
• SCHEMBL16694388
• SCHEMBL16694389
• NPDBZFZFFJSOFA-VMPITWQZSA-N
• BDBM50386072
• LMPK12120110
• (e)-3-(3,4-dimethoxyphenyl)-1-(5-hydroxy-2,2-dimethyl-2h-chromen-6-yl) prop-2-en-1-one
• (E)-3-(3,4-Dimethoxyphenyl)-1-(5-hydroxy-2,2-dimethyl-2H-chromen-6-yl)prop-2-en-1-one
• (E)-3-(3,4-dimethoxyphenyl)-1-(5-hydroxy-2,2-dimethyl-chromen-6-yl)prop-2-en-1-one

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	98.80%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.59%	86.33%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.08%	94.45%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	94.81%	96.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.28%	89.00%
CHEMBL1255126	O15151	Protein Mdm4	90.38%	90.20%
CHEMBL4208	P20618	Proteasome component C5	90.28%	90.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.54%	96.00%
CHEMBL3194	P02766	Transthyretin	89.04%	90.71%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	88.81%	95.50%
CHEMBL2413	P32246	C-C chemokine receptor type 1	87.85%	89.50%
CHEMBL2535	P11166	Glucose transporter	85.67%	98.75%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	85.67%	85.14%
CHEMBL2581	P07339	Cathepsin D	85.15%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.21%	95.56%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.71%	91.07%

Plants that contains it

• Lonchocarpus subglaucescens

Cross-Links

• PubChem: 15382984
• LOTUS: LTS0233301
• wikiData: Q76506618