9-Hydroxy-4-(3-methylbut-2-enyl)-[1,3]dioxolo[4,5-g]chromen-6-one

Details

• Internal ID: f7a83385-0e73-41b2-a25f-96d02fc51bbf
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives
• IUPAC Name: 9-hydroxy-4-(3-methylbut-2-enyl)-[1,3]dioxolo[4,5-g]chromen-6-one
• SMILES (Canonical): CC(=CCC1=C2C(=C(C3=C1OCO3)O)C=CC(=O)O2)C
• SMILES (Isomeric): CC(=CCC1=C2C(=C(C3=C1OCO3)O)C=CC(=O)O2)C
• InChI: InChI=1S/C15H14O5/c1-8(2)3-4-10-13-9(5-6-11(16)20-13)12(17)15-14(10)18-7-19-15/h3,5-6,17H,4,7H2,1-2H3
• InChI Key: NUJIXGZJFZZNEJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₄O₅
• Molecular Weight: 274.27 g/mol
• Exact Mass: 274.08412354 g/mol
• Topological Polar Surface Area (TPSA): 65.00 Ų
• XlogP: 3.30

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:

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	99.44%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.08%	98.95%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	96.69%	94.45%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	92.38%	89.34%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.66%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	91.46%	94.73%
CHEMBL4224	P49759	Dual specificty protein kinase CLK1	88.61%	85.30%
CHEMBL1293255	P15428	15-hydroxyprostaglandin dehydrogenase [NAD+]	88.55%	83.57%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.24%	89.00%
CHEMBL1951	P21397	Monoamine oxidase A	84.62%	91.49%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	83.02%	99.23%

Plants that contains it

• Pterocaulon polystachyum

Cross-Links

• PubChem: 101142533
• LOTUS: LTS0261196
• wikiData: Q105185897