Ovalichalcone A

Details

• Internal ID: f60209df-ebde-4359-91b8-d837ea0af4ed
• Taxonomy: Phenylpropanoids and polyketides > Linear 1,3-diarylpropanoids > Chalcones and dihydrochalcones > 3-prenylated chalcones
• IUPAC Name: (E)-3-(1,3-benzodioxol-5-yl)-1-[2-hydroxy-4,6-dimethoxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one
• SMILES (Canonical): CC(=CCC1=C(C(=C(C=C1OC)OC)C(=O)C=CC2=CC3=C(C=C2)OCO3)O)C
• SMILES (Isomeric): CC(=CCC1=C(C(=C(C=C1OC)OC)C(=O)/C=C/C2=CC3=C(C=C2)OCO3)O)C
• InChI: InChI=1S/C23H24O6/c1-14(2)5-8-16-19(26-3)12-21(27-4)22(23(16)25)17(24)9-6-15-7-10-18-20(11-15)29-13-28-18/h5-7,9-12,25H,8,13H2,1-4H3/b9-6+
• InChI Key: YYYWPOYCOARRNU-RMKNXTFCSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₃H₂₄O₆
• Molecular Weight: 396.40 g/mol
• Exact Mass: 396.15728848 g/mol
• Topological Polar Surface Area (TPSA): 74.20 Ų
• XlogP: 5.60

Synonyms

• LMPK12120323

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	99.36%	91.11%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	96.98%	96.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.91%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	96.52%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.03%	96.09%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	92.31%	85.14%
CHEMBL1806	P11388	DNA topoisomerase II alpha	90.91%	89.00%
CHEMBL2581	P07339	Cathepsin D	89.51%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	89.47%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	89.21%	99.17%
CHEMBL2413	P32246	C-C chemokine receptor type 1	88.64%	89.50%
CHEMBL4208	P20618	Proteasome component C5	87.84%	90.00%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	87.65%	85.30%
CHEMBL2373	P21730	C5a anaphylatoxin chemotactic receptor	87.24%	92.62%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	86.99%	95.50%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.95%	95.56%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	86.18%	89.62%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	85.69%	94.80%
CHEMBL4303	P08238	Heat shock protein HSP 90-beta	85.12%	96.77%
CHEMBL3194	P02766	Transthyretin	83.26%	90.71%

Plants that contains it

• Dahlstedtia pinnata

Cross-Links

• PubChem: 6274715
• LOTUS: LTS0206235
• wikiData: Q105369024