Basic information
- CAS
100843-91-2- Standard SMILES
CCCC(=O)c1cc2c(c(O)c1C)C(=O)C(=O)c1c(O)cccc1-2- InChIKey
YJQYHFMKGAVKDP-UHFFFAOYSA-N- Molecular formula
- C19H16O5
- Average molar mass
- 324.3 g/mol
- Monoisotopic mass
- 324.09977361
Overview
Murayaquinone is a member of phenanthrenes.
Names & identifiers
- Preferred name
- 3-Butanoyl-1,8-dihydroxy-2-methylphenanthrene-9,10-dione
- IUPAC
- 3-butanoyl-1,8-dihydroxy-2-methylphenanthrene-9,10-dione
- English name
- 9,10-Phenanthrenedione,1,8-dihydroxy-2-methyl-3-(1-oxobutyl)-
- Molecular formula
- C19H16O5
- Molecular weight
- 324.33
Names & synonyms
Murayaquinone100843-91-2Sch-686313-Butanoyl-1,8-dihydroxy-2-methylphenanthrene-9,10-dioneCHEMBL179197Sch68631Antibiotic SF 2418L4HVG2UA7Uorb1737845SCHEMBL16010694SCHEMBL29369350CHEBI:221423
Show more names
9,10-Phenanthrenedione,1,8-dihydroxy-2-methyl-3-(1-oxobutyl)-
DTXSID501043648BDBM501588073-butanoyl-1,8-dihydroxy-2-methyl-9,10-dihydrophenanthrene-9,10-dioneSF-2418PKF-118-744Q438713123-butanoyl-1,8-dihydroxy-2-methyl-phenanthrene-9,10-dione3-Butyryl-1,8-dihydroxy-2-methyl-phenanthrene-9,10-dione
Database identifiers
- CAS
100843-91-2- PubChem CID
- 482190
- DTXSID
DTXSID501043648- ChEMBL
CHEMBL179197- ChEBI
CHEBI:221423- UNII
- L4HVG2UA7U
- Nikkaji
- J773.565K
Properties
Computed structural properties
- XLogP
- 3.9
- Topological polar surface area
- 91.7 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 542
Physicochemical properties
- Melting point
- 195 °C · 195 °C
- Boiling point
- 615.6 · 615.6±55.0 °C(Predicted)
- Density
- 1.369 · 1.369±0.06 g/cm3(Predicted)
- pka
- 5.37 · 5.37±0.20(Predicted)
Chemistry & industry
Applications
UsesMurayaquinone is a hepatitis C virus proteinase inhibitor isolated from Streptomyces sp and was also found to be useful as an anticancer drug due to its function as a small molecule antagonist of the oncogenic Tcf/β-catenin protein complex.
Suppliers4 total
杭州摩库生物医药科技有限公司+86-057181025280; +8617767106207 · [email protected]
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
上海陶术生物科技股份有限公司13564774135 · [email protected]
TargetMol中国（陶术生物）15002134094 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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