Saxalin

Details

• Internal ID: 6834351a-1d1b-437e-b897-8ebcc14c7363
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives > Furanocoumarins > Psoralens
• IUPAC Name: 4-(3-chloro-2-hydroxy-3-methylbutoxy)furo[3,2-g]chromen-7-one
• SMILES (Canonical): CC(C)(C(COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)O)Cl
• SMILES (Isomeric): CC(C)(C(COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)O)Cl
• InChI: InChI=1S/C16H15ClO5/c1-16(2,17)13(18)8-21-15-9-3-4-14(19)22-12(9)7-11-10(15)5-6-20-11/h3-7,13,18H,8H2,1-2H3
• InChI Key: QPHPWCUVCZXUEP-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₅ClO₅
• Molecular Weight: 322.74 g/mol
• Exact Mass: 322.0608013 g/mol
• Topological Polar Surface Area (TPSA): 68.90 Ų
• XlogP: 2.90

Synonyms

• 36150-06-8
• 4-(3-chloro-2-hydroxy-3-methylbutoxy)furo[3,2-g]chromen-7-one
• 4-(3-Chloro-2-hydroxy-3-methylbutoxy)-7H-furo[3,2-g][1]benzopyran-7-one
• (+-)-Saxalin
• (+/-)-Saxalin
• 7H-Furo(3,2-g)(1)benzopyran-7-one, 4-(3-chloro-2-hydroxy-3-methylbutoxy)-
• 7H-Furo[3,2-g][1]benzopyran-7-one, 4-(3-chloro-2-hydroxy-3-methylbutoxy)-
• (+)-Saxalin
• DTXSID60957566
• E89012
• 4-(3-chloro-2-hydroxy-3-methyl-butoxy)furo[3,2-g]chromen-7-one

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	98.27%	91.11%
CHEMBL2581	P07339	Cathepsin D	96.00%	98.95%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	93.76%	94.03%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	92.12%	94.45%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.56%	89.00%
CHEMBL3401	O75469	Pregnane X receptor	91.03%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.51%	95.56%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	89.43%	89.34%
CHEMBL3060	Q9Y345	Glycine transporter 2	88.28%	99.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	87.30%	94.00%
CHEMBL1951	P21397	Monoamine oxidase A	87.22%	91.49%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	86.39%	93.65%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	84.48%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.00%	86.33%
CHEMBL1860	P10827	Thyroid hormone receptor alpha	80.18%	99.15%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	80.10%	89.62%

Plants that contains it

• Ammi majus
• Angelica saxatilis
• Cachrys sicula
• Harbouria trachypleura
• Niphogeton ternata

Cross-Links

• PubChem: 182277
• LOTUS: LTS0085199
• wikiData: Q82937974