Aliarin

Details

• Internal ID: 9d8a026a-872b-4afe-a2a0-afe8b545275f
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavones > 3-prenylated flavones
• IUPAC Name: 5,7-dihydroxy-2-[4-hydroxy-3-(4-hydroxy-3-methylbutyl)phenyl]-3,6-dimethoxychromen-4-one
• SMILES (Canonical): CC(CCC1=C(C=CC(=C1)C2=C(C(=O)C3=C(O2)C=C(C(=C3O)OC)O)OC)O)CO
• SMILES (Isomeric): CC(CCC1=C(C=CC(=C1)C2=C(C(=O)C3=C(O2)C=C(C(=C3O)OC)O)OC)O)CO
• InChI: InChI=1S/C22H24O8/c1-11(10-23)4-5-12-8-13(6-7-14(12)24)20-22(29-3)19(27)17-16(30-20)9-15(25)21(28-2)18(17)26/h6-9,11,23-26H,4-5,10H2,1-3H3
• InChI Key: VLVYYPSDJMDDBM-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₂H₂₄O₈
• Molecular Weight: 416.40 g/mol
• Exact Mass: 416.14711772 g/mol
• Topological Polar Surface Area (TPSA): 126.00 Ų
• XlogP: 3.50

Synonyms

• 84294-77-9
• 5,7-DIHYDROXY-2-[4-HYDROXY-3-(4-HYDROXY-3-METHYLBUTYL)PHENYL]-3,6-DIMETHOXY-4H-1-BENZOPYRAN-4-ONE
• 5,7-DIHYDROXY-2-[4-HYDROXY-3-(4-HYDROXY-3-METHYLBUTYL)PHENYL]-3,6-DIMETHOXYCHROMEN-4-ONE
• CHEBI:185664
• AKOS040762667
• FS-8603
• 5,7-Dihydroxy-2-(4-hydroxy-3-(4-hydroxy-3-methylbutyl)phenyl)-3,6-dimethoxy-4H-chromen-4-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	99.31%	91.11%
CHEMBL2581	P07339	Cathepsin D	98.16%	98.95%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	97.56%	99.15%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	95.26%	94.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	94.03%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	92.83%	86.33%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.90%	89.00%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	90.24%	96.09%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	89.66%	90.71%
CHEMBL3401	O75469	Pregnane X receptor	89.18%	94.73%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.48%	99.17%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.27%	85.14%
CHEMBL1907	P15144	Aminopeptidase N	86.02%	93.31%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	83.65%	95.56%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.45%	96.00%

Plants that contains it

• Dodonaea viscosa

Cross-Links

• PubChem: 91886680
• LOTUS: LTS0236817
• wikiData: Q105288734