Albanin A

Details

• Internal ID: ffd3ced3-a92d-4cc6-a8cf-cd7c762cd18c
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavones > 3-prenylated flavones
• IUPAC Name: 2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromen-4-one
• SMILES (Canonical): CC(=CCC1=C(OC2=CC(=CC(=C2C1=O)O)O)C3=C(C=C(C=C3)O)O)C
• SMILES (Isomeric): CC(=CCC1=C(OC2=CC(=CC(=C2C1=O)O)O)C3=C(C=C(C=C3)O)O)C
• InChI: InChI=1S/C20H18O6/c1-10(2)3-5-14-19(25)18-16(24)8-12(22)9-17(18)26-20(14)13-6-4-11(21)7-15(13)23/h3-4,6-9,21-24H,5H2,1-2H3
• InChI Key: KEIIIPKLVSSAEI-UHFFFAOYSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₁₈O₆
• Molecular Weight: 354.40 g/mol
• Exact Mass: 354.11033829 g/mol
• Topological Polar Surface Area (TPSA): 107.00 Ų
• XlogP: 3.60

Synonyms

• 73343-42-7
• 2-(2,4-Dihydroxy-phenyl)-5,7-dihydroxy-3-(3-methyl-but-2-enyl)-1-benzopyran-4-one
• 2-(2,4-dihydroxyphenyl)-5,7-dihydroxy-3-(3-methylbut-2-enyl)chromen-4-one
• CHEMBL2164988
• DTXSID50223580
• CHEBI:175545
• HY-N10772
• LMPK12110891
• FS-7669
• CS-0636018
• E80537
• 2-(2,4-Dihydroxyphenyl)-5,7-dihydroxy-3-(3-methyl-2-butenyl)-4H-1-benzopyran-4-one, 9CI

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	98.86%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.97%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	97.60%	91.49%
CHEMBL3401	O75469	Pregnane X receptor	94.97%	94.73%
CHEMBL1929	P47989	Xanthine dehydrogenase	93.67%	96.12%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.33%	89.00%
CHEMBL3194	P02766	Transthyretin	91.04%	90.71%
CHEMBL1293249	Q13887	Kruppel-like factor 5	90.53%	86.33%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.96%	95.56%
CHEMBL3038469	P24941	CDK2/Cyclin A	87.67%	91.38%
CHEMBL242	Q92731	Estrogen receptor beta	84.18%	98.35%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.77%	99.17%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	82.78%	95.64%
CHEMBL4208	P20618	Proteasome component C5	82.62%	90.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.68%	90.71%

Plants that contains it

• Artocarpus gomezianus
• Artocarpus heterophyllus
• Artocarpus tonkinensis
• Brosimum lactescens
• Morus nigra

Cross-Links

• PubChem: 5481961
• LOTUS: LTS0167719
• wikiData: Q83102037