Geiparvin

Details

• Internal ID: 5c5b2ed9-1a75-4756-86a7-0e52e2a5b71d
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives
• IUPAC Name: 7-[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): CC(=CCOC1=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
• InChI Key: OUTLLBZGJYDUQE-UHFFFAOYSA-N
• Popularity: 13 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

• MLS002920544
• CHEMBL1884473
• NCI60_000924
• SMR001798133
• (Z)-7-(3-(5,5-dimethyl-4-oxo-4,5-dihydrofuran-2-yl)but-2-enyloxy)-2H-chromen-2-one
• 7-(3-(4,5-dihydro-5,5-dimethyl-4-oxo-2-furanyl)-but-2-enyl)-oxy-(2H-1-benzopyran-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: 73427
• LOTUS: LTS0223682
• wikiData: Q105200422