3-(3-Hydroxy-3-methylbut-1-enyl)-7-methoxychromen-2-one

Details

• Internal ID: 6e5822b6-45c5-493c-9267-cd01b71bd653
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives
• IUPAC Name: 3-(3-hydroxy-3-methylbut-1-enyl)-7-methoxychromen-2-one
• SMILES (Canonical): CC(C)(C=CC1=CC2=C(C=C(C=C2)OC)OC1=O)O
• SMILES (Isomeric): CC(C)(C=CC1=CC2=C(C=C(C=C2)OC)OC1=O)O
• InChI: InChI=1S/C15H16O4/c1-15(2,17)7-6-11-8-10-4-5-12(18-3)9-13(10)19-14(11)16/h4-9,17H,1-3H3
• InChI Key: COQLYWLVXRALRG-UHFFFAOYSA-N
• Popularity: 0 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): 55.80 Ų
• XlogP: 2.20

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:

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	98.00%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.17%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.87%	86.33%
CHEMBL3401	O75469	Pregnane X receptor	91.26%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.83%	94.00%
CHEMBL2581	P07339	Cathepsin D	89.61%	98.95%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.61%	99.17%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	86.98%	96.00%
CHEMBL4208	P20618	Proteasome component C5	86.14%	90.00%
CHEMBL4531	P17931	Galectin-3	83.79%	96.90%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	80.99%	80.78%

Plants that contains it

• Asterolasia squamuligera

Cross-Links

• PubChem: 85295558
• LOTUS: LTS0092709
• wikiData: Q104967224