Artocarpin (flavonoid); NSC 241010

Details

• Internal ID: c750e7b1-b15a-4875-937f-5b5ad380b69e
• Taxonomy: Phenylpropanoids and polyketides > Flavonoids > Flavones > 6-prenylated flavones
• IUPAC Name: 2-(2,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-3,6-bis(3-methylbut-2-enyl)chromen-4-one
• SMILES (Canonical): CC(=CCC1=C(C=C2C(=C1O)C(=O)C(=C(O2)C3=C(C=C(C=C3)O)O)CC=C(C)C)OC)C
• SMILES (Isomeric): CC(=CCC1=C(C=C2C(=C1O)C(=O)C(=C(O2)C3=C(C=C(C=C3)O)O)CC=C(C)C)OC)C
• InChI: InChI=1S/C26H28O6/c1-14(2)6-9-18-21(31-5)13-22-23(24(18)29)25(30)19(10-7-15(3)4)26(32-22)17-11-8-16(27)12-20(17)28/h6-8,11-13,27-29H,9-10H2,1-5H3
• InChI Key: AAXZLRPBJQFZQA-UHFFFAOYSA-N
• Popularity: 35 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₆H₂₈O₆
• Molecular Weight: 436.50 g/mol
• Exact Mass: 436.18858861 g/mol
• Topological Polar Surface Area (TPSA): 96.20 Ų
• XlogP: 5.90

Synonyms

• SCHEMBL374231
• LMPK12110898
• 2-(2,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-3,6-bis(3-methylbut-2-enyl)chromen-4-one
• 2-(2,4-Dihydroxyphenyl)-5-hydroxy-7-methoxy-6-(3-methyl-1-butenyl)-3-(3-methyl-2-butenyl)-4H-1-benzopyran-4-one
• 4H-1-Benzopyran-4-one, 2-(2,4-dihydroxyphenyl)-5-hydroxy-7-methoxy-3,6-bis(3-methyl-2-butenyl)-

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	99.30%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.81%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	93.67%	86.33%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	92.53%	94.00%
CHEMBL3194	P02766	Transthyretin	92.50%	90.71%
CHEMBL1806	P11388	DNA topoisomerase II alpha	92.16%	89.00%
CHEMBL1951	P21397	Monoamine oxidase A	91.57%	91.49%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.28%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	91.12%	94.73%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	88.99%	85.14%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.38%	95.56%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	84.84%	96.95%
CHEMBL2345	P51812	Ribosomal protein S6 kinase alpha 3	84.33%	95.64%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	83.82%	96.09%
CHEMBL4208	P20618	Proteasome component C5	83.09%	90.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.18%	90.71%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	80.26%	94.45%

Plants that contains it

• Artocarpus altilis
• Artocarpus chama
• Artocarpus gomezianus
• Clarisia racemosa

Cross-Links

• PubChem: 44258292
• LOTUS: LTS0139045
• wikiData: Q104908448