9-[(2S)-3,3-dimethyloxiran-2-yl]oxyfuro[3,2-g]chromen-7-one

Details

• Internal ID: 1c6f83e2-d61d-4982-911e-0f2ecdf7a81a
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives > Furanocoumarins > Psoralens
• IUPAC Name: 9-[(2S)-3,3-dimethyloxiran-2-yl]oxyfuro[3,2-g]chromen-7-one
• SMILES (Canonical): CC1(C(O1)OC2=C3C(=CC4=C2OC=C4)C=CC(=O)O3)C
• SMILES (Isomeric): CC1([C@@H](O1)OC2=C3C(=CC4=C2OC=C4)C=CC(=O)O3)C
• InChI: InChI=1S/C15H12O5/c1-15(2)14(20-15)19-13-11-9(5-6-17-11)7-8-3-4-10(16)18-12(8)13/h3-7,14H,1-2H3/t14-/m1/s1
• InChI Key: SRSMIPIWBAUBCJ-CQSZACIVSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₂O₅
• Molecular Weight: 272.25 g/mol
• Exact Mass: 272.06847348 g/mol
• Topological Polar Surface Area (TPSA): 61.20 Ų
• XlogP: 2.30

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
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	96.41%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	91.98%	94.00%
CHEMBL2581	P07339	Cathepsin D	89.63%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	88.39%	95.56%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	86.05%	94.45%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.85%	99.23%
CHEMBL4306	P22460	Voltage-gated potassium channel subunit Kv1.5	85.85%	94.03%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.35%	86.33%
CHEMBL1937	Q92769	Histone deacetylase 2	80.31%	94.75%
CHEMBL2553	Q15418	Ribosomal protein S6 kinase alpha 1	80.13%	85.11%

Plants that contains it

• Clausena lansium

Cross-Links

• PubChem: 162888730
• LOTUS: LTS0030484
• wikiData: Q105259378