Chaetocyclinone A

Details

• Internal ID: 41a4faa3-1be0-43f3-a58d-f5a2a703b98d
• Taxonomy: Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Hydroxybenzoic acid derivatives > Gallic acid and derivatives
• IUPAC Name: methyl 6-hydroxy-1,7-dimethoxy-3-methyl-10-oxo-1H-pyrano[4,3-b]chromene-9-carboxylate
• SMILES (Canonical): CC1=CC2=C(C(O1)OC)C(=O)C3=C(O2)C(=C(C=C3C(=O)OC)OC)O
• SMILES (Isomeric): CC1=CC2=C(C(O1)OC)C(=O)C3=C(O2)C(=C(C=C3C(=O)OC)OC)O
• InChI: InChI=1S/C17H16O8/c1-7-5-9-12(17(23-4)24-7)14(19)11-8(16(20)22-3)6-10(21-2)13(18)15(11)25-9/h5-6,17-18H,1-4H3
• InChI Key: MUNKFZROFNVDJU-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₇H₁₆O₈
• Molecular Weight: 348.30 g/mol
• Exact Mass: 348.08451746 g/mol
• Topological Polar Surface Area (TPSA): 101.00 Ų
• XlogP: 1.40

Synonyms

• CHEBI:192346
• DTXSID701043587
• methyl 6-hydroxy-1,7-dimethoxy-3-methyl-10-oxo-1H,10H-pyrano[4,3-b]chromene-9-carboxylate
• 943967-92-8
• methyl 6-hydroxy-1,7-dimethoxy-3-methyl-10-oxo-1H,10H-pyrano[4,3-b][1]benzopyran-9-carboxylate

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	98.17%	91.11%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	93.97%	94.00%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	92.38%	94.42%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	90.80%	85.14%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.44%	99.23%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	89.07%	93.65%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	88.82%	94.45%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.43%	86.33%
CHEMBL3060	Q9Y345	Glycine transporter 2	86.59%	99.17%
CHEMBL1806	P11388	DNA topoisomerase II alpha	85.90%	89.00%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	85.20%	89.34%
CHEMBL4040	P28482	MAP kinase ERK2	85.13%	83.82%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	82.27%	95.56%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.75%	95.50%
CHEMBL2535	P11166	Glucose transporter	81.65%	98.75%
CHEMBL3714130	P46095	G-protein coupled receptor 6	81.19%	97.36%
CHEMBL5608	Q16288	NT-3 growth factor receptor	80.91%	95.89%
CHEMBL2111367	P27986	PI3-kinase p110-alpha/p85-alpha	80.63%	94.33%
CHEMBL3401	O75469	Pregnane X receptor	80.56%	94.73%
CHEMBL2007	P16234	Platelet-derived growth factor receptor alpha	80.44%	91.07%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 16655650
• LOTUS: LTS0076340
• wikiData: Q77491818