Annulin C

Details

• Internal ID: e72de35a-0a34-486b-8ebb-a1df50244973
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: methyl 6-ethyl-5-hydroxy-3-methoxy-1,1,7-trimethyl-4,9-dioxobenzo[f][2]benzofuran-3-carboxylate
• InChI: InChI=1S/C20H22O7/c1-7-10-9(2)8-11-12(15(10)21)17(23)14-13(16(11)22)19(3,4)27-20(14,26-6)18(24)25-5/h8,21H,7H2,1-6H3
• InChI Key: DSYKJFFQHNSURC-UHFFFAOYSA-N
• Popularity: 2 references in papers

Physical and Chemical Properties

• Molecular Formula: C₂₀H₂₂O₇
• Molecular Weight: 374.40 g/mol
• Exact Mass: 374.13655304 g/mol
• Topological Polar Surface Area (TPSA): 99.10 Ų
• XlogP: 2.50

Synonyms

• CHEMBL518688
• SCHEMBL10013628
• BDBM50241707
• methyl 7-ethyl-8-hydroxy-1-methoxy-3,3,6-trimethyl-4,9-dioxo-1,3,4,9-tetrahydronaphtho[2,3-c]furan-1-carboxylate

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
No predicted properties yet!

Targets

Proven Targets:

CHEMBL ID	UniProt ID	Name	Min activity	Assay type	Source
CHEMBL4685	P14902	Indoleamine 2,3-dioxygenase	140 nM	Ki	via Super-PRED

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	98.77%	91.11%
CHEMBL2581	P07339	Cathepsin D	97.03%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	93.76%	94.73%
CHEMBL1806	P11388	DNA topoisomerase II alpha	93.60%	89.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	91.34%	86.33%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.38%	85.14%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	89.75%	96.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	89.73%	94.00%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	89.11%	95.56%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	88.21%	91.07%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	84.87%	99.23%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.77%	96.09%
CHEMBL3060	Q9Y345	Glycine transporter 2	84.02%	99.17%
CHEMBL3922	P50579	Methionine aminopeptidase 2	83.86%	97.28%
CHEMBL2964	P36507	Dual specificity mitogen-activated protein kinase kinase 2	81.78%	80.00%
CHEMBL4016	P42262	Glutamate receptor ionotropic, AMPA 2	81.52%	86.92%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	81.30%	93.65%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	80.26%	94.42%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 16091658
• LOTUS: LTS0077136
• wikiData: Q104988116