Geiparvarin

Details

• Internal ID: 56b8ad99-8df3-4253-90ac-fe447d20cea1
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives
• IUPAC Name: 7-[(E)-3-(5,5-dimethyl-4-oxofuran-2-yl)but-2-enoxy]chromen-2-one
• SMILES (Canonical): CC(=CCOC1=CC2=C(C=C1)C=CC(=O)O2)C3=CC(=O)C(O3)(C)C
• SMILES (Isomeric): C/C(=C\COC1=CC2=C(C=C1)C=CC(=O)O2)/C3=CC(=O)C(O3)(C)C
• InChI: InChI=1S/C19H18O5/c1-12(15-11-17(20)19(2,3)24-15)8-9-22-14-6-4-13-5-7-18(21)23-16(13)10-14/h4-8,10-11H,9H2,1-3H3/b12-8+
• InChI Key: OUTLLBZGJYDUQE-XYOKQWHBSA-N
• Popularity: 18 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₁₈O₅
• Molecular Weight: 326.30 g/mol
• Exact Mass: 326.11542367 g/mol
• Topological Polar Surface Area (TPSA): 61.80 Ų
• XlogP: 3.40

Synonyms

• 36413-91-9
• GEIPARVIN
• O0M5JB2L95
• NSC-142227
• MLS002920544
• UNII-O0M5JB2L95
• NSC142227
• NSC 142227
• 7-[(E)-3-(5,5-dimethyl-4-oxofuran-2-yl)but-2-enoxy]chromen-2-one
• CHEMBL56918
• SCHEMBL2532495
• DTXSID201026772
• BDBM50421583
• Q5530160
• 2H-1-Benzopyran-2-one, 7-((3-(4,5-dihydro-5,5-dimethyl-4-oxo-2-furanyl)-2-butenyl)oxy)-, (E)-
• 7-(((2E)-3-(5,5-DIMETHYL-4-OXO-4,5-DIHYDROFURAN-2-YL)BUT-2-EN-1-YL)OXY)-2H-CHROMEN-2-ONE

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL3594	Q16790	Carbonic anhydrase IX	600 nM	Ki	via Super-PRED
CHEMBL3242	O43570	Carbonic anhydrase XII	830 nM	Ki	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.93%	91.11%
CHEMBL2039	P27338	Monoamine oxidase B	97.90%	92.51%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	95.73%	94.00%
CHEMBL1937	Q92769	Histone deacetylase 2	93.67%	94.75%
CHEMBL1951	P21397	Monoamine oxidase A	93.54%	91.49%
CHEMBL2581	P07339	Cathepsin D	92.51%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	91.99%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	91.52%	94.73%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.90%	86.33%
CHEMBL4208	P20618	Proteasome component C5	89.55%	90.00%
CHEMBL3192	Q9BY41	Histone deacetylase 8	87.08%	93.99%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	86.42%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	85.13%	94.45%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	82.82%	96.00%
CHEMBL2563	Q9UQL6	Histone deacetylase 5	82.32%	89.67%
CHEMBL3492	P49721	Proteasome Macropain subunit	81.87%	90.24%

Plants that contains it

• Geijera parviflora

Cross-Links

• PubChem: 5910585
• LOTUS: LTS0019425
• wikiData: Q5530160