9-[(1S)-1,2-dihydroxy-2-methylpropoxy]furo[3,2-g]chromen-7-one

Details

• Internal ID: e73fa766-8400-4747-9279-27b339bc251c
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives > Furanocoumarins > Psoralens
• IUPAC Name: 9-[(1S)-1,2-dihydroxy-2-methylpropoxy]furo[3,2-g]chromen-7-one
• SMILES (Canonical): CC(C)(C(O)OC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)O
• SMILES (Isomeric): CC(C)([C@@H](O)OC1=C2C(=CC3=C1OC=C3)C=CC(=O)O2)O
• InChI: InChI=1S/C15H14O6/c1-15(2,18)14(17)21-13-11-9(5-6-19-11)7-8-3-4-10(16)20-12(8)13/h3-7,14,17-18H,1-2H3/t14-/m0/s1
• InChI Key: XBGIXRFAQARPLG-AWEZNQCLSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₄O₆
• Molecular Weight: 290.27 g/mol
• Exact Mass: 290.07903816 g/mol
• Topological Polar Surface Area (TPSA): 89.10 Ų
• XlogP: 1.30

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
CHEMBL2581	P07339	Cathepsin D	97.15%	98.95%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.73%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.57%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	89.08%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.23%	95.56%
CHEMBL4040	P28482	MAP kinase ERK2	87.29%	83.82%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	86.76%	99.23%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	85.31%	93.65%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	84.85%	94.45%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	83.37%	100.00%
CHEMBL3060	Q9Y345	Glycine transporter 2	81.47%	99.17%
CHEMBL1293249	Q13887	Kruppel-like factor 5	81.28%	86.33%

Plants that contains it

• Clausena lansium

Cross-Links

• PubChem: 162869534
• LOTUS: LTS0151713
• wikiData: Q105324389