Peucenin

Details

• Internal ID: 5ee1958e-a251-4653-88bb-8092118112bf
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones
• IUPAC Name: 5,7-dihydroxy-2-methyl-6-(3-methylbut-2-enyl)chromen-4-one
• SMILES (Canonical): CC1=CC(=O)C2=C(O1)C=C(C(=C2O)CC=C(C)C)O
• SMILES (Isomeric): CC1=CC(=O)C2=C(O1)C=C(C(=C2O)CC=C(C)C)O
• InChI: InChI=1S/C15H16O4/c1-8(2)4-5-10-11(16)7-13-14(15(10)18)12(17)6-9(3)19-13/h4,6-7,16,18H,5H2,1-3H3
• InChI Key: DTNGBIGBPPPNNB-UHFFFAOYSA-N
• Popularity: 13 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₆O₄
• Molecular Weight: 260.28 g/mol
• Exact Mass: 260.10485899 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 3.70

Synonyms

• 578-72-3
• 4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-methyl-6-(3-methyl-2-butenyl)-
• 6537KW8ZQY
• Chromone, 5,7-dihydroxy-2-methyl-6-(3-methyl-2-butenyl)-
• 5,7-Dihydroxy-2-methyl-6-(3-methylbut-2-en-1-yl)-4H-chromen-4-one
• 5,7-Dihydroxy-2-methyl-6-(3-methyl-2-butenyl)-4H-1-benzopyran-4-one
• Spectrum_000553
• SpecPlus_000018
• Spectrum2_000344
• Spectrum3_000095
• Spectrum4_001371
• Spectrum5_000042
• UNII-6537KW8ZQY
• BSPBio_001650
• KBioGR_001662
• KBioSS_001033
• SPECTRUM100528
• DivK1c_006114
• SPBio_000407
• CHEMBL1415085
• SCHEMBL15106595
• KBio1_001058
• KBio2_001033
• KBio2_003601
• KBio2_006169
• KBio3_000750
• DTXSID00973386
• DTNGBIGBPPPNNB-UHFFFAOYSA-N
• CCG-38619
• SDCCGMLS-0066289.P001
• NCGC00095426-01
• NCGC00095426-02
• NCGC00179118-01
• SR-05000002510
• SR-05000002510-1
• BRD-K73103240-001-03-3
• 5,7-dihydroxy-2-methyl-6-(3-methylbut-2-enyl)chromone
• 5,7-Dihydroxy-2-methyl-6-(3-methyl-2-butenyl)-4H-chromen-4-one #
• 5,7-Dihydroxy-2-methyl-6-(3-methylbut-2-en-1-yl)-4H-1-benzopyran-4-one
• 5,7-DIHYDROXY-2-METHYL-6-(3-METHYL-2-BUTEN-1-YL)-4H-1-BENZOPYRAN-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	98.88%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	97.63%	94.73%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	95.21%	89.34%
CHEMBL2581	P07339	Cathepsin D	94.27%	98.95%
CHEMBL1951	P21397	Monoamine oxidase A	89.43%	91.49%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.23%	89.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.25%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	87.20%	94.45%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	86.29%	85.14%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	86.28%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.20%	86.33%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	85.90%	83.57%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	85.32%	96.95%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	83.44%	90.71%

Plants that contains it

• Cedrelopsis grevei
• Harrisonia abyssinica
• Peucedanum ostruthium
• Skimmia laureola

Cross-Links

• PubChem: 68477
• LOTUS: LTS0113471
• wikiData: Q82957281