7-(3,4-Dihydroxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)-4-hepten-3-one

Details

• Internal ID: 4659195b-dc3e-4765-88a1-ce12a29410b6
• Taxonomy: Phenylpropanoids and polyketides > Diarylheptanoids > Linear diarylheptanoids
• IUPAC Name: 7-(3,4-dihydroxyphenyl)-1-(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one
• SMILES (Canonical): COC1=C(C=CC(=C1)CCC(=O)C=CCCC2=CC(=C(C=C2)O)O)O
• SMILES (Isomeric): COC1=C(C=CC(=C1)CCC(=O)C=CCCC2=CC(=C(C=C2)O)O)O
• InChI: InChI=1S/C20H22O5/c1-25-20-13-15(8-11-18(20)23)6-9-16(21)5-3-2-4-14-7-10-17(22)19(24)12-14/h3,5,7-8,10-13,22-24H,2,4,6,9H2,1H3
• InChI Key: KBHVJOKVQQUHTM-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₂O₅
• Molecular Weight: 342.40 g/mol
• Exact Mass: 342.14672380 g/mol
• Topological Polar Surface Area (TPSA): 87.00 Ų
• XlogP: 3.40

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	97.60%	91.11%
CHEMBL3060	Q9Y345	Glycine transporter 2	96.22%	99.17%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	95.92%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.48%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.48%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.97%	95.56%
CHEMBL2535	P11166	Glucose transporter	87.21%	98.75%
CHEMBL4208	P20618	Proteasome component C5	86.36%	90.00%
CHEMBL1255126	O15151	Protein Mdm4	85.36%	90.20%
CHEMBL3194	P02766	Transthyretin	84.12%	90.71%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	83.59%	95.50%
CHEMBL2581	P07339	Cathepsin D	81.74%	98.95%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.10%	96.95%

Plants that contains it

• Zingiber officinale

Cross-Links

• PubChem: 129882925
• LOTUS: LTS0206837
• wikiData: Q105138235