benzoic acid 2-[(2S)-7-oxo-2,3-dihydrofuro[3,2-g][1]benzopyran-2-yl]propan-2-yl ester

Details

• Internal ID: e4eb447b-1968-4bba-be2b-de106c1b8637
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives > Furanocoumarins > Psoralens
• IUPAC Name: 2-[(2S)-7-oxo-2,3-dihydrofuro[3,2-g]chromen-2-yl]propan-2-yl benzoate
• SMILES (Canonical): CC(C)(C1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)OC(=O)C4=CC=CC=C4
• SMILES (Isomeric): CC(C)([C@@H]1CC2=C(O1)C=C3C(=C2)C=CC(=O)O3)OC(=O)C4=CC=CC=C4
• InChI: InChI=1S/C21H18O5/c1-21(2,26-20(23)13-6-4-3-5-7-13)18-11-15-10-14-8-9-19(22)25-16(14)12-17(15)24-18/h3-10,12,18H,11H2,1-2H3/t18-/m0/s1
• InChI Key: VIPXLQMQEIDXMH-SFHVURJKSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₂₁H₁₈O₅
• Molecular Weight: 350.40 g/mol
• Exact Mass: 350.11542367 g/mol
• Topological Polar Surface Area (TPSA): 61.80 Ų
• XlogP: 4.10

Synonyms

• benzoic acid 2-[(2S)-7-oxo-2,3-dihydrofuro[3,2-g][1]benzopyran-2-yl]propan-2-yl ester
• 2-[(2S)-7-oxo-2,3-dihydrofuro[3,2-g]chromen-2-yl]propan-2-yl benzoate
• Felamedin
• SPBio_000682
• 17559-85-2
• Spectrum_001520
• SpecPlus_000944
• Spectrum2_000731
• Spectrum3_001644
• Spectrum4_001691
• Spectrum5_000362
• BSPBio_003367
• KBioGR_001982
• KBioSS_002000
• DivK1c_007040
• CHEMBL3039023
• SCHEMBL12062114
• CHEBI:92642
• KBio1_001984
• KBio2_002000
• KBio2_004568
• KBio2_007136
• KBio3_002587
• 1-METHYL-1-(7-OXO-2,3-DIHYDRO-7H-FURO(3,2-G)CHROMEN-2-YL)ETHYL BENZOATE
• DTXSID801346605
• CCG-40139
• AKOS037517296
• SDCCGMLS-0066833.P001
• AB00053141-02
• BRD-K36638198-001-02-8
• Q27164352
• (R)-2-(7-oxo-3,7-dihydro-2H-furo[3,2-g]chromen-2-yl)propan-2-yl benzoate

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	94.93%	98.95%
CHEMBL1293249	Q13887	Kruppel-like factor 5	94.36%	86.33%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	91.62%	99.23%
CHEMBL1293294	P51151	Ras-related protein Rab-9A	91.32%	87.67%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	90.54%	91.11%
CHEMBL3401	O75469	Pregnane X receptor	88.98%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	87.91%	95.56%
CHEMBL2535	P11166	Glucose transporter	84.95%	98.75%
CHEMBL3060	Q9Y345	Glycine transporter 2	83.48%	99.17%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	81.40%	94.00%
CHEMBL253	P34972	Cannabinoid CB2 receptor	81.07%	97.25%
CHEMBL4793	Q86TI2	Dipeptidyl peptidase IX	80.82%	96.95%
CHEMBL5028	O14672	ADAM10	80.27%	97.50%

Plants that contains it

• Ferulago sylvatica

Cross-Links

• PubChem: 1042895
• LOTUS: LTS0137862
• wikiData: Q105350944