6-(3-Hydroxy-3-methylbut-1-enyl)-5-methoxy-2,2-dimethylpyrano[2,3-h]chromen-8-one

Details

• Internal ID: 79d2344f-db92-4ddf-9362-31394e5d9fee
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives > Pyranocoumarins > Angular pyranocoumarins
• IUPAC Name: 6-(3-hydroxy-3-methylbut-1-enyl)-5-methoxy-2,2-dimethylpyrano[2,3-h]chromen-8-one
• InChI: InChI=1S/C20H22O5/c1-19(2,22)10-8-13-16(23-5)14-9-11-20(3,4)25-18(14)12-6-7-15(21)24-17(12)13/h6-11,22H,1-5H3
• InChI Key: AXYRILDCSATJFU-UHFFFAOYSA-N
• Popularity: 3 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₂O₅
• Molecular Weight: 342.40 g/mol
• Exact Mass: 342.14672380 g/mol
• Topological Polar Surface Area (TPSA): 65.00 Ų
• XlogP: 3.20

Synonyms

There are no found synonyms.

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	780 nM	Ki	via Super-PRED
CHEMBL3242	O43570	Carbonic anhydrase XII	770 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	98.23%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	94.35%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	93.90%	94.45%
CHEMBL2581	P07339	Cathepsin D	92.55%	98.95%
CHEMBL1806	P11388	DNA topoisomerase II alpha	89.40%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	88.41%	94.73%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.82%	99.23%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	84.96%	94.00%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	80.70%	100.00%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	80.69%	96.00%

Plants that contains it

• Impatiens balsamina
• Philotheca coccinea
• Zanthoxylum avicennae

Cross-Links

• PubChem: 72745417
• LOTUS: LTS0063313
• wikiData: Q27140033