7-Hydroxy-6-(3-hydroxy-3-methylbut-1-enyl)chromen-2-one

Details

• Internal ID: 9254a9b0-c25f-4b01-ab2b-4bf70f87e032
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives > Hydroxycoumarins > 7-hydroxycoumarins
• IUPAC Name: 7-hydroxy-6-(3-hydroxy-3-methylbut-1-enyl)chromen-2-one
• SMILES (Canonical): CC(C)(C=CC1=C(C=C2C(=C1)C=CC(=O)O2)O)O
• SMILES (Isomeric): CC(C)(C=CC1=C(C=C2C(=C1)C=CC(=O)O2)O)O
• InChI: InChI=1S/C14H14O4/c1-14(2,17)6-5-9-7-10-3-4-13(16)18-12(10)8-11(9)15/h3-8,15,17H,1-2H3
• InChI Key: WXVMDKWVJWQTEJ-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₄H₁₄O₄
• Molecular Weight: 246.26 g/mol
• Exact Mass: 246.08920892 g/mol
• Topological Polar Surface Area (TPSA): 66.80 Ų
• XlogP: 1.90

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	97.90%	91.11%
CHEMBL2581	P07339	Cathepsin D	94.43%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.62%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	91.79%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	86.24%	89.00%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	84.99%	80.78%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.45%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.82%	99.23%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	82.19%	94.00%
CHEMBL5845	P23415	Glycine receptor subunit alpha-1	81.25%	90.71%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	81.07%	85.11%

Plants that contains it

• Boenninghausenia albiflora

Cross-Links

• PubChem: 162926805
• LOTUS: LTS0164069
• wikiData: Q105314993