Excavacoumarin B

Details

• Internal ID: 63f04b1d-d06e-40c8-a173-c614e1736a19
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives
• IUPAC Name: 7-[3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]methyl]-2-oxobut-3-enoxy]chromen-2-one
• InChI: InChI=1S/C19H16O6/c1-11(7-15-8-12(2)19(22)24-15)16(20)10-23-14-5-3-13-4-6-18(21)25-17(13)9-14/h3-6,8-9,15H,1,7,10H2,2H3/t15-/m1/s1
• InChI Key: LOHLQOBARZHDML-OAHLLOKOSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₁₆O₆
• Molecular Weight: 340.30 g/mol
• Exact Mass: 340.09468823 g/mol
• Topological Polar Surface Area (TPSA): 78.90 Ų
• XlogP: 2.90

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
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	96.56%	94.00%
CHEMBL1951	P21397	Monoamine oxidase A	95.64%	91.49%
CHEMBL3060	Q9Y345	Glycine transporter 2	94.29%	99.17%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.75%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.61%	95.56%
CHEMBL3401	O75469	Pregnane X receptor	90.07%	94.73%
CHEMBL2581	P07339	Cathepsin D	89.91%	98.95%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	87.67%	99.23%
CHEMBL4208	P20618	Proteasome component C5	87.66%	90.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	86.01%	86.33%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	85.20%	96.09%
CHEMBL2039	P27338	Monoamine oxidase B	84.03%	92.51%
CHEMBL2535	P11166	Glucose transporter	81.73%	98.75%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.64%	86.92%

Plants that contains it

• Clausena excavata

Cross-Links

• PubChem: 162902330
• LOTUS: LTS0043486
• wikiData: Q105154713