Desmethylisoxanthohumol

Details

• Internal ID: 16c0e442-1c6d-475a-a56d-adaf96c87134
• Taxonomy: Phenylpropanoids and polyketides > Linear 1,3-diarylpropanoids > Chalcones and dihydrochalcones > 3-prenylated chalcones
• IUPAC Name: (E)-3-phenyl-1-[2,4,6-trihydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one
• SMILES (Canonical): CC(=CCC1=C(C(=C(C=C1O)O)C(=O)C=CC2=CC=CC=C2)O)C
• SMILES (Isomeric): CC(=CCC1=C(C(=C(C=C1O)O)C(=O)/C=C/C2=CC=CC=C2)O)C
• InChI: InChI=1S/C20H20O4/c1-13(2)8-10-15-17(22)12-18(23)19(20(15)24)16(21)11-9-14-6-4-3-5-7-14/h3-9,11-12,22-24H,10H2,1-2H3/b11-9+
• InChI Key: HDFDQMFITYCMDM-PKNBQFBNSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₀O₄
• Molecular Weight: 324.40 g/mol
• Exact Mass: 324.13615911 g/mol
• Topological Polar Surface Area (TPSA): 77.80 Ų
• XlogP: 5.10

Synonyms

• (E)-3-phenyl-1-[2,4,6-trihydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one
• 2,4',6'-Trihydroxy-3'-prenylchalcone
• CHEMBL2203298
• LMPK12120213

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	98.78%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	95.31%	86.33%
CHEMBL2581	P07339	Cathepsin D	94.02%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	92.71%	94.73%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	92.27%	96.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.70%	95.56%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	85.89%	95.50%
CHEMBL2288	Q13526	Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1	84.51%	91.71%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	82.86%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.80%	99.17%
CHEMBL221	P23219	Cyclooxygenase-1	81.24%	90.17%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	81.15%	94.62%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.68%	89.00%

Plants that contains it

• Helichrysum athrixiifolium
• Helichrysum cymosum
• Helichrysum melanacme
• Metalasia cymbifolia
• Pleiotaxis rugosa

Cross-Links

• PubChem: 11992148
• LOTUS: LTS0062964
• wikiData: Q105026315