(-)-Excavacoumarin E

Details

• Internal ID: 6505a2cf-270b-46cc-a6d1-d7ae445560f3
• Taxonomy: Phenylpropanoids and polyketides > Coumarins and derivatives
• IUPAC Name: 7-[(2R)-2-hydroxy-3-[[(2R)-4-methyl-5-oxo-2H-furan-2-yl]methyl]but-3-enoxy]chromen-2-one
• InChI: InChI=1S/C19H18O6/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/h3-6,8-9,15-16,20H,1,7,10H2,2H3/t15-,16+/m1/s1
• InChI Key: BJAAKPBQJCDTGE-CVEARBPZSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₉H₁₈O₆
• Molecular Weight: 342.30 g/mol
• Exact Mass: 342.11033829 g/mol
• Topological Polar Surface Area (TPSA): 82.10 Ų
• XlogP: 2.80

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
CHEMBL1951	P21397	Monoamine oxidase A	97.12%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	94.86%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	94.24%	94.00%
CHEMBL3401	O75469	Pregnane X receptor	93.49%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.68%	95.56%
CHEMBL3060	Q9Y345	Glycine transporter 2	92.05%	99.17%
CHEMBL2581	P07339	Cathepsin D	91.78%	98.95%
CHEMBL4208	P20618	Proteasome component C5	89.79%	90.00%
CHEMBL2039	P27338	Monoamine oxidase B	85.16%	92.51%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.82%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.66%	96.09%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	83.46%	86.92%
CHEMBL1293249	Q13887	Kruppel-like factor 5	83.38%	86.33%
CHEMBL3137262	O60341	LSD1/CoREST complex	81.49%	97.09%
CHEMBL1806	P11388	DNA topoisomerase II alpha	80.65%	89.00%

Plants that contains it

• Clausena excavata

Cross-Links

• PubChem: 163025281
• LOTUS: LTS0103165
• wikiData: Q104936909