Avicequinone C

Details

• Internal ID: 89b603ba-465b-447a-bc9f-dc5348f9169c
• Taxonomy: Organoheterocyclic compounds > Naphthofurans
• IUPAC Name: 2-(2-hydroxypropan-2-yl)benzo[f][1]benzofuran-4,9-dione
• SMILES (Canonical): CC(C)(C1=CC2=C(O1)C(=O)C3=CC=CC=C3C2=O)O
• SMILES (Isomeric): CC(C)(C1=CC2=C(O1)C(=O)C3=CC=CC=C3C2=O)O
• InChI: InChI=1S/C15H12O4/c1-15(2,18)11-7-10-12(16)8-5-3-4-6-9(8)13(17)14(10)19-11/h3-7,18H,1-2H3
• InChI Key: QZQGLRFURVFIFL-UHFFFAOYSA-N
• Popularity: 5 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₅H₁₂O₄
• Molecular Weight: 256.25 g/mol
• Exact Mass: 256.07355886 g/mol
• Topological Polar Surface Area (TPSA): 67.50 Ų
• XlogP: 2.00

Synonyms

• CHEMBL226175
• 2-(2-hydroxypropan-2-yl)naphtho[2,3-b]furan-4,9-dione
• 256341-14-7
• 2-(2-hydroxypropan-2-yl)benzo[f][1]benzofuran-4,9-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	98.43%	98.95%
CHEMBL3401	O75469	Pregnane X receptor	94.40%	94.73%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	93.83%	95.56%
CHEMBL1951	P21397	Monoamine oxidase A	93.75%	91.49%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.18%	91.11%
CHEMBL1293249	Q13887	Kruppel-like factor 5	89.58%	86.33%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	88.40%	93.65%
CHEMBL1806	P11388	DNA topoisomerase II alpha	88.28%	89.00%
CHEMBL4026	P40763	Signal transducer and activator of transcription 3	86.54%	82.69%
CHEMBL2335	P42785	Lysosomal Pro-X carboxypeptidase	85.07%	100.00%
CHEMBL2378	P30307	Dual specificity phosphatase Cdc25C	84.73%	96.67%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	82.62%	99.23%
CHEMBL3475	P05121	Plasminogen activator inhibitor-1	82.44%	83.00%
CHEMBL2535	P11166	Glucose transporter	80.04%	98.75%

Plants that contains it

• Avicennia alba
• Avicennia marina
• Glycosmis pentaphylla

Cross-Links

• PubChem: 10563004
• LOTUS: LTS0130515
• wikiData: Q105232295