6-But-2-enyl-7-hydroxychromen-2-one

Details

• Internal ID: 4b32aa04-a53e-4e2d-9bd4-f2acab444f11
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives > Hydroxycoumarins > 7-hydroxycoumarins
• IUPAC Name: 6-but-2-enyl-7-hydroxychromen-2-one
• SMILES (Canonical): CC=CCC1=C(C=C2C(=C1)C=CC(=O)O2)O
• SMILES (Isomeric): CC=CCC1=C(C=C2C(=C1)C=CC(=O)O2)O
• InChI: InChI=1S/C13H12O3/c1-2-3-4-9-7-10-5-6-13(15)16-12(10)8-11(9)14/h2-3,5-8,14H,4H2,1H3
• InChI Key: NOZQGDXHEVRPTN-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₂O₃
• Molecular Weight: 216.23 g/mol
• Exact Mass: 216.078644241 g/mol
• Topological Polar Surface Area (TPSA): 46.50 Ų
• XlogP: 2.90

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	98.84%	91.11%
CHEMBL2581	P07339	Cathepsin D	91.95%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.96%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	90.70%	94.73%
CHEMBL3492	P49721	Proteasome Macropain subunit	89.68%	90.24%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	88.73%	90.71%
CHEMBL3060	Q9Y345	Glycine transporter 2	87.06%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.84%	86.33%
CHEMBL3959	P16083	Quinone reductase 2	83.59%	89.49%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	80.96%	94.00%

Plants that contains it

• Phellodendron amurense

Cross-Links

• PubChem: 162925430
• LOTUS: LTS0049919
• wikiData: Q105182919