Oxypeucedanin methanolate

Details

• Internal ID: bc6a5fe3-6dc5-470b-9202-51527788d352
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives > Furanocoumarins > Psoralens
• IUPAC Name: 4-[(2R)-2-hydroxy-3-methoxy-3-methylbutoxy]furo[3,2-g]chromen-7-one
• SMILES (Canonical): CC(C)(C(COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)O)OC
• SMILES (Isomeric): CC(C)([C@@H](COC1=C2C=CC(=O)OC2=CC3=C1C=CO3)O)OC
• InChI: InChI=1S/C17H18O6/c1-17(2,20-3)14(18)9-22-16-10-4-5-15(19)23-13(10)8-12-11(16)6-7-21-12/h4-8,14,18H,9H2,1-3H3/t14-/m1/s1
• InChI Key: UHENVVIVPZCJOA-CQSZACIVSA-N
• Popularity: 6 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₈O₆
• Molecular Weight: 318.32 g/mol
• Exact Mass: 318.11033829 g/mol
• Topological Polar Surface Area (TPSA): 78.10 Ų
• XlogP: 2.10

Synonyms

• 52939-12-5
• (+)-Oxypeucedanin methanolate
• MLS000574905
• CHEMBL1347823
• t-O-Methyl Oxypeucedanin hydrate
• HMS2224P24
• HY-N11566
• SMR000156209
• XO163800
• CS-0649694
• E80681
• 4-[(2R)-2-hydroxy-3-methoxy-3-methylbutoxy]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	97.60%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.02%	98.95%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	96.77%	85.14%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	93.41%	94.03%
CHEMBL1806	P11388	DNA topoisomerase II alpha	91.58%	89.00%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.45%	94.45%
CHEMBL3060	Q9Y345	Glycine transporter 2	90.16%	99.17%
CHEMBL3401	O75469	Pregnane X receptor	89.39%	94.73%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.15%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.88%	95.56%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	88.16%	93.65%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	83.41%	96.00%
CHEMBL2535	P11166	Glucose transporter	82.41%	98.75%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	81.95%	100.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.00%	86.33%

Plants that contains it

• Angelica japonica
• Prangos pabularia

Cross-Links

• PubChem: 15945061
• LOTUS: LTS0078298
• wikiData: Q105272734