aspergione C

Details

• Internal ID: fde7b1ed-cf10-4ce0-969b-06993c7b802d
• Taxonomy: Organoheterocyclic compounds > Benzopyrans > 1-benzopyrans > Chromones
• IUPAC Name: 10-methoxy-2,3,8-trimethyl-10H-pyrano[4,3-h]chromen-4-one
• SMILES (Canonical): CC1=CC2=C(C(O1)OC)C3=C(C=C2)C(=O)C(=C(O3)C)C
• SMILES (Isomeric): CC1=CC2=C(C(O1)OC)C3=C(C=C2)C(=O)C(=C(O3)C)C
• InChI: InChI=1S/C16H16O4/c1-8-7-11-5-6-12-14(17)9(2)10(3)20-15(12)13(11)16(18-4)19-8/h5-7,16H,1-4H3
• InChI Key: VNZXGAUZBWGQLK-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₆H₁₆O₄
• Molecular Weight: 272.29 g/mol
• Exact Mass: 272.10485899 g/mol
• Topological Polar Surface Area (TPSA): 44.80 Ų
• XlogP: 2.70

Synonyms

• CHEMBL507994

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	94.60%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	93.43%	91.11%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	91.39%	95.56%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	89.53%	99.23%
CHEMBL2039	P27338	Monoamine oxidase B	89.21%	92.51%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	88.68%	94.00%
CHEMBL1806	P11388	DNA topoisomerase II alpha	87.73%	89.00%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	85.45%	93.65%
CHEMBL2581	P07339	Cathepsin D	85.24%	98.95%
CHEMBL4481	P35228	Nitric oxide synthase, inducible	83.78%	94.80%
CHEMBL1075094	Q16236	Nuclear factor erythroid 2-related factor 2	81.71%	96.00%
CHEMBL225	P28335	Serotonin 2c (5-HT2c) receptor	81.12%	89.62%

Plants that contains it

There are no matching plants.

Cross-Links

• PubChem: 10858616
• LOTUS: LTS0214848
• wikiData: Q77419743