(5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl) acetate

Details

• Internal ID: c0561a50-49df-4bef-80f9-7c55d22edff5
• Taxonomy: Phenylpropanoids and polyketides > Isochromanequinones > Benzoisochromanequinones
• IUPAC Name: (5,10-dioxo-3,4-dihydro-1H-benzo[g]isochromen-3-yl) acetate
• SMILES (Canonical): CC(=O)OC1CC2=C(CO1)C(=O)C3=CC=CC=C3C2=O
• SMILES (Isomeric): CC(=O)OC1CC2=C(CO1)C(=O)C3=CC=CC=C3C2=O
• InChI: InChI=1S/C15H12O5/c1-8(16)20-13-6-11-12(7-19-13)15(18)10-5-3-2-4-9(10)14(11)17/h2-5,13H,6-7H2,1H3
• InChI Key: VFHUZKILLBTINK-UHFFFAOYSA-N
• Popularity: 1 reference in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₂O₅
• Molecular Weight: 272.25 g/mol
• Exact Mass: 272.06847348 g/mol
• Topological Polar Surface Area (TPSA): 69.70 Ų
• XlogP: 1.20

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
CHEMBL2581	P07339	Cathepsin D	98.07%	98.95%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	93.05%	96.09%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	92.36%	99.23%
CHEMBL1951	P21397	Monoamine oxidase A	91.95%	91.49%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	90.68%	95.56%
CHEMBL1293249	Q13887	Kruppel-like factor 5	87.47%	86.33%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	86.50%	82.69%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	83.94%	91.11%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	82.71%	96.67%
CHEMBL3401	O75469	Pregnane X receptor	82.01%	94.73%

Plants that contains it

• Dolichopentas longiflora

Cross-Links

• PubChem: 13887386
• LOTUS: LTS0100166
• wikiData: Q105285295