CID 73819942

Details

• Internal ID: effb365c-5998-47d9-b08b-cefaab77840e
• Taxonomy: Phenylpropanoids and polyketides > Diarylheptanoids > Linear diarylheptanoids
• IUPAC Name: 5-hydroxy-7-(4-hydroxy-3-methoxyphenyl)-1-phenylhept-4-en-3-one
• SMILES (Canonical): COC1=C(C=CC(=C1)CCC(=CC(=O)CCC2=CC=CC=C2)O)O
• SMILES (Isomeric): COC1=C(C=CC(=C1)CCC(=CC(=O)CCC2=CC=CC=C2)O)O
• InChI: InChI=1S/C20H22O4/c1-24-20-13-16(9-12-19(20)23)8-11-18(22)14-17(21)10-7-15-5-3-2-4-6-15/h2-6,9,12-14,22-23H,7-8,10-11H2,1H3
• InChI Key: OVFDCBYFUJKJCF-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₂O₄
• Molecular Weight: 326.40 g/mol
• Exact Mass: 326.15180918 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 4.10

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	97.63%	91.11%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	96.54%	96.09%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.89%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.16%	99.17%
CHEMBL2581	P07339	Cathepsin D	93.94%	98.95%
CHEMBL1255126	O15151	Protein Mdm4	93.88%	90.20%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.73%	95.56%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	93.04%	95.50%
CHEMBL2535	P11166	Glucose transporter	89.45%	98.75%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.66%	94.45%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	81.06%	96.95%
CHEMBL5939	Q9NZ08	Endoplasmic reticulum aminopeptidase 1	80.96%	100.00%

Plants that contains it

• Alpinia officinarum

Cross-Links

• PubChem: 73819942
• LOTUS: LTS0087744
• wikiData: Q105200686