2,3,8-Trihydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
Basic information
- CAS
102674-89-5- Standard SMILES
CC1(O)Cc2ccc3c(c2C(=O)C1O)C(=O)c1cccc(O)c1C3=O- InChIKey
ZGIMJLWQWQRQNJ-UHFFFAOYSA-N- Molecular formula
- C19H14O6
- Average molar mass
- 338.3 g/mol
- Monoisotopic mass
- 338.07903816
Overview
See also: PD 116779 (annotation moved to).
Names & identifiers
- Preferred name
- 2,3,8-Trihydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
- IUPAC
- 2,3,8-trihydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione
- English name
- PD 116779
- Molecular formula
- C19H14O6
- Molecular weight
- 338.31
Names & synonyms
102674-89-5PD 1167792,3,8-trihydroxy-3-methyl-2,4-dihydrobenzo[a]anthracene-1,7,12-trione2,3,8-trihydroxy-3-methyl-3,4-dihydrotetraphene-1,7,12(2H)-trioneNSC368696PD-116,779SCHEMBL26203059DTXSID20907981NSC-368696Benz(a)anthracene-1,7,12(2H)-trione, 3,4-dihydro-2,3,8-trihydroxy-3-methyl-PD-116779
Show more names
PD116PD 1163,4-Dihydro-2,3,8-trihydroxy-3-methylbenz[a]anthracene-1,7,12(2H)-trioneBenz[a]anthracene-1,7,12(2H)-trione, 3,4-dihydro-2,3,8-trihydroxy-3-methyl-, (2R,3R)-
Database identifiers
- CAS
102674-89-5- PubChem CID
- 128149
- DTXSID
DTXSID20907981- Nikkaji
- J22.919I
Properties
Computed structural properties
- XLogP
- 1.8
- Topological polar surface area
- 112 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 0
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 629
Physicochemical properties
- Boiling point
- 653.1 · 653.1±55.0 °C(Predicted)
- Density
- 1.586 · 1.586±0.06 g/cm3(Predicted)
- pka
- 6.56 · 6.56±0.60(Predicted)
Chemistry & industry
Applications
DescriptionPD 116779 is a new antitumor antibiotic of the benz[a]anthraquinone class.
UsesPD 116779 is an Antibiotic with anticancer activity. PD 116779 demonstrates moderate cytotoxicity against L1210 lymphocytic leukemia and HCT-8 human colon adenocarcinoma cell lines with IC50 values of 3.55x10-7 and 4.08x10-7 M, respectively[1].
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Compound notes
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