Benastatin B
Basic information
- CAS
138968-86-2- Standard SMILES
CCCCCc1cc2c(c(O)c1C(=O)O)-c1cc3c(c(O)c1CC2)C(=O)c1c(O)cc(O)cc1C3(C)C- InChIKey
FUKMCLKFEWEFSC-UHFFFAOYSA-N- Molecular formula
- C30H30O7
- Average molar mass
- 502.6 g/mol
- Monoisotopic mass
- 502.19915329
Overview
Benastatin B is a member of phenanthrenes.
Names & identifiers
- Preferred name
- Benastatin B
- IUPAC
- 1,7,9,11-tetrahydroxy-13,13-dimethyl-8-oxo-3-pentyl-5,6-dihydrobenzo[a]tetracene-2-carboxylic acid
- English name
- benastatin B
- Molecular formula
- C30H30O7
- Molecular weight
- 502.55
Names & synonyms
Benastatin B138968-86-2Benastatin-B1,7,9,11-tetrahydroxy-13,13-dimethyl-8-oxo-3-pentyl-5,6-dihydrobenzo[a]tetracene-2-carboxylic acidDTXSID901608491,7,9,11-tetrahydroxy-13,13-dimethyl-8-oxo-3-pentyl-5,6-dihydrobenzo(a)tetracene-2-carboxylic acidRefChem:116953DTXCID90833405,6,8,13-tetrahydro-1,7,9,11-tetrahydroxy-13,13-dimethyl-8-oxo-3-pentylbenzo(a)naphthacene-2-carboxylic acidBenzo[a]naphthacene-2-carboxylic acid, 5,6,8,13-tetrahydro-1,7,9,11-tetrahydroxy-13,13-dimethyl-8-oxo-3-pentyl-Benzo(a)naphthacene-2-carboxylic acid, 5,6,8,13-tetrahydro-13,13-dimethyl-8-oxo-3-pentyl-1,7,9,11-tetrahydroxy-orb1738682
Show more names
SCHEMBL28221809SCHEMBL29711598CHEBI:200324C30H30O7HY-N12261LMPK13050006MFCD009062481,7,9,11-Tetrahydroxy-13,13-dimethyl-8-oxo-3-pentyl-5,6,8,13-tetrahydrobenzo[a]tetracene-2-carboxylic acid
Database identifiers
Properties
Computed structural properties
- XLogP
- 7.8
- Topological polar surface area
- 135 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 5
- Heavy atoms
- 37
- Formal charge
- 0
- Complexity
- 872
Experimental & physicochemical properties
LipidsPolyketides [PK] -> Aromatic polyketides [PK13] -> Anthracyclinones [PK1305]
Physicochemical properties
- Boiling point
- 759.3 · 759.3±60.0 °C(Predicted)
- Density
- 1.372 · 1.372±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · -20°C
- pka
- 2.99 · 2.99±0.40(Predicted)
- form
- A powder
Chemistry & industry
Applications
UsesBenastatin B is an inhibitor for glutathione S-transferase, that inhibits human pi class GST with an IC50 of 1.10 μg/mL. Benastatin B exhibits board-spectrum antibacterial efficacy, inhibits MRSA with MIC 3.1 μg/mL. Benastatin B exhibits anti-inflammatory efficacy through inhibition of IgE mediated β-hexosaminidase release with an IC50 of 79 μg/mL[1][2].
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Compound notes
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