Hallacridone

Details

• Internal ID: 45051835-e846-4c82-b309-9fe07ce8f4fd
• Taxonomy: Organoheterocyclic compounds > Quinolines and derivatives > Benzoquinolines > Acridines > Acridones
• IUPAC Name: 2-acetyl-5-hydroxy-11-methylfuro[2,3-c]acridin-6-one
• SMILES (Canonical): CC(=O)C1=CC2=C(O1)C=C(C3=C2N(C4=CC=CC=C4C3=O)C)O
• SMILES (Isomeric): CC(=O)C1=CC2=C(O1)C=C(C3=C2N(C4=CC=CC=C4C3=O)C)O
• InChI: InChI=1S/C18H13NO4/c1-9(20)14-7-11-15(23-14)8-13(21)16-17(11)19(2)12-6-4-3-5-10(12)18(16)22/h3-8,21H,1-2H3
• InChI Key: GZVRDNACRGJZNW-UHFFFAOYSA-N
• Popularity: 0 references in papers

Physical and Chemical Properties

• Molecular Formula: C₁₈H₁₃NO₄
• Molecular Weight: 307.30 g/mol
• Exact Mass: 307.08445790 g/mol
• Topological Polar Surface Area (TPSA): 70.80 Ų
• XlogP: 3.70

Synonyms

• 109897-77-0
• 2-Acetyl-5-hydroxy-11-methylfuro[2,3-c]acridin-6(11H)-one
• 2-ACETYL-5-HYDROXY-11-METHYLFURO[2,3-C]ACRIDIN-6-ONE
• E49MD5V4E8
• CHEBI:170087
• DTXSID301195685
• 2-acetyl-5-hydroxy-11-methyluro[2,3-c]acridin-6-one
• 2-Ethanoyl-11-methyl-5-oxidanyl-furo(2,3-c)acridin-6-one
• 2-Acetyl-5-hydroxy-11-methylfuro[2,3-c]acridin-6(11H)-one, 9CI
• Furo[2,3-c]acridin-6(11H)-one, 2-acetyl-5-hydroxy-11-methyl-

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	97.69%	98.95%
CHEMBL3108638	O15164	Transcription intermediary factor 1-alpha	97.11%	95.56%
CHEMBL1806	P11388	DNA topoisomerase II alpha	96.51%	89.00%
CHEMBL5409	Q8TDU6	G-protein coupled bile acid receptor 1	95.01%	93.65%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	93.22%	85.14%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	92.81%	91.11%
CHEMBL1899	P46098	Serotonin 3a (5-HT3a) receptor	90.81%	100.00%
CHEMBL2635	P51452	Dual specificity protein phosphatase 3	90.20%	94.00%
CHEMBL1293249	Q13887	Kruppel-like factor 5	88.41%	86.33%
CHEMBL3192	Q9BY41	Histone deacetylase 8	87.88%	93.99%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	87.18%	96.09%
CHEMBL3401	O75469	Pregnane X receptor	86.53%	94.73%
CHEMBL3864	Q06124	Protein-tyrosine phosphatase 2C	83.51%	94.42%
CHEMBL2085	P14174	Macrophage migration inhibitory factor	82.54%	80.78%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.69%	99.23%
CHEMBL3091268	Q92753	Nuclear receptor ROR-beta	81.15%	95.50%
CHEMBL4208	P20618	Proteasome component C5	81.12%	90.00%

Plants that contains it

• Ruta chalepensis
• Ruta graveolens
• Thamnosma montana

Cross-Links

• PubChem: 14380428
• LOTUS: LTS0141704
• wikiData: Q104403562