3-Hydroxy-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione

Details

• Internal ID: 5e00d67a-6159-4e56-afec-4fc5e5899de1
• Taxonomy: Phenylpropanoids and polyketides > Isochromanequinones > Benzoisochromanequinones
• IUPAC Name: 3-hydroxy-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione
• SMILES (Canonical): C1C(OCC2=C1C(=O)C3=CC=CC=C3C2=O)O
• SMILES (Isomeric): C1C(OCC2=C1C(=O)C3=CC=CC=C3C2=O)O
• InChI: InChI=1S/C13H10O4/c14-11-5-9-10(6-17-11)13(16)8-4-2-1-3-7(8)12(9)15/h1-4,11,14H,5-6H2
• InChI Key: REQISTGTAMMJHO-UHFFFAOYSA-N
• Popularity: 6 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₃H₁₀O₄
• Molecular Weight: 230.22 g/mol
• Exact Mass: 230.05790880 g/mol
• Topological Polar Surface Area (TPSA): 63.60 Ų
• XlogP: 0.60

Synonyms

• 110271-41-5
• 3-Hydroxy-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione
• Chiu chieh Mu
• CHEMBL300106
• DTXSID00911566
• 1H-Naphtho(2,3-c)pyran-5,10-dione, 3,4-dihydro-3-hydroxy-
• 3-Hydroxy-3,4-dihydro-1H-naphtho[2,3-c]pyran-5,10-dione

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	96.16%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	92.45%	95.56%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	91.86%	91.11%
CHEMBL1951	P21397	Monoamine oxidase A	89.48%	91.49%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	85.04%	99.23%
CHEMBL1806	P11388	DNA topoisomerase II alpha	84.72%	89.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	83.60%	82.69%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	80.96%	96.09%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	80.26%	96.67%

Plants that contains it

• Psychotria asiatica

Cross-Links

• PubChem: 130629
• LOTUS: LTS0171606
• wikiData: Q82881710