Hypocrellin

Base Information

• Chemical Name: Hypocrellin
• CAS No.: 77029-83-5
• Molecular Formula: C30H26 O10
• Molecular Weight: 546.5214
• European Community (EC) Number: 616-419-2
• UNII: V86371B0XS
• DSSTox Substance ID: DTXSID80998310
• Nikkaji Number: J1.192.248A,J500.406C,J894.519E,J2.062.124I
• Wikidata: Q27291651,Q105282867
• Metabolomics Workbench ID: 159005
• ChEMBL ID: CHEMBL4792950,CHEMBL1607532
• Mol file: 77029-83-5.mol

Synonyms:1-acetyl-2,3-dihydro-2,6,11-trihydroxy-4,8,9,13-tetramethoxy-2-methyl-1H-cyclohepta(ghi)perylene-5,12-dione;hypocrellin;hypocrellin A

Chemical Property of Hypocrellin

Chemical Property:

• Appearance/Colour: Solid
• Vapor Pressure: 2.45E-34mmHg at 25°C
• Melting Point: 245-250 ºC
• Boiling Point: 894 °C at 760 mmHg
• PKA: 7.03±0.60(Predicted)
• Flash Point: 299.6 °C
• PSA: 148.82000
• Density: 1.55 g/cm³
• LogP: 3.98610
• Storage Temp.: 2-8°C
• XLogP3: 4
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 10
• Rotatable Bond Count: 5
• Exact Mass: 546.15259702
• Heavy Atom Count: 40
• Complexity: 1180

Purity/Quality:

95%-98% ^*data from raw suppliers

hypocrellin A ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)C1C2=C3C4=C(CC1(C)O)C(=C(C5=C4C(=C6C3=C(C(=O)C=C6OC)C(=C2OC)O)C(=CC5=O)OC)O)OC
• Isomeric SMILES: CC(=O)[C@H]1C2=C3C4=C(C[C@@]1(C)O)C(=C(C5=C4C(=C6C3=C(C(=O)C=C6OC)C(=C2OC)O)C(=CC5=O)OC)O)OC
• Uses: Hypocrellin A is an antimicrobial and antileishmanial activity. Ga(3+)-Hypocrellin interacts with myoglobin in vitro.