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Bactobolin (hydrochloride)

CAT: 0804-HY-121104A-01Size: 500 µgDry Ice: NoHazardous: No
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CAT#:0804-HY-121104A-01Size:500 µg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Bactobolin hydrochloride (Compound 1) is an antibiotic, which inhibits Escherichia coli, Salmonella, Shigella, Staphylococcus and Bacillus subtilis, with MICs of 0.3-6.25 μg/mL. Bactobolin hydrochloride exhibits antitumor efficacy against leukemia, with a LD50 value of 6.25-12.5 mg/kg[1].
CAS Number
73543-68-7
UNSPSC
12352211
Target
Antibiotic; Bacterial
Type
Reference compound
Related Pathways
Anti-infection
Applications
COVID-19-immunoregulation
Field of Research
Cancer; Infection
Assay Protocol
https://www.medchemexpress.com/bactobolin-hydrochloride.html
Smiles
C[C@H](N)C(N[C@@H]1[C@@]2([H])C(C(O[C@]1(C)C(Cl)Cl)=O)=C(C[C@H]([C@@H]2O)O)O)=O.Cl
Molecular Formula
C14H21Cl3N2O6
Molecular Weight
419.69
References & Citations
[1]Kondo S, et al. A new antitumor antibiotic, bactobolin produced by Pseudomonas. J Antibiot (Tokyo) . 1979 Oct;32 (10) :1069-71.
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

Propanamide, 2-amino-N-(3-(dichloromethyl)-3,4,4a,5,6,7-hexahydro-5,6,8-trihydroxy-3-methyl-1-oxo-1H-2-benzopyran-4-yl)-, monohydrochloride, (3S-(3-alpha,4-alpha(R*),4a-beta,5-beta,6-alpha))-
CAS Number73543-68-7
PubChem CID54692893
IUPAC NameN-[(3S,4S,4aS,5S,6S)-3-(dichloromethyl)-5,6,8-trihydroxy-3-methyl-1-oxo-4a,5,6,7-tetrahydro-4H-isochromen-4-yl]-2-aminopropanamide;hydrochloride
Molecular FormulaC14H21Cl3N2O6
Molecular Weight419.7
Topological Polar Surface Area142
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Heavy Atom Count25
Formal Charge0
Complexity584
SMILES
CC(C(=O)N[C@H]1[C@H]2[C@@H]([C@H](CC(=C2C(=O)O[C@]1(C)C(Cl)Cl)O)O)O)N.Cl
InChI
InChI=1S/C14H20Cl2N2O6.ClH/c1-4(17)11(22)18-10-8-7(5(19)3-6(20)9(8)21)12(23)24-14(10,2)13(15)16;/h4,6,8-10,13,19-21H,3,17H2,1-2H3,(H,18,22);1H/t4?,6-,8+,9+,10-,14-;/m0./s1
InChIKey
AKPKWIDQDYLTIW-ULHAZQLPSA-N
Chemical Structure
2D Structure
2D structure of Propanamide, 2-amino-N-(3-(dichloromethyl)-3,4,4a,5,6,7-hexahydro-5,6,8-trihydroxy-3-methyl-1-oxo-1H-2-benzopyran-4-yl)-, monohydrochloride, (3S-(3-alpha,4-alpha(R*),4a-beta,5-beta,6-alpha))-
CAS: 73543-68-7
CID: 54692893
Formula: C14H21Cl3N2O6
MW: 419.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight419.7
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count7
Rotatable Bond Count3
Exact Mass418.046519
Monoisotopic Mass418.046519
Topological Polar Surface Area142 Ų
Heavy Atom Count25
Formal Charge0
Complexity584
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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