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AcrB-IN-5

CAT: 0804-HY-157533Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-157533Size:1 Each
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Description
AcrB-IN-5 (compound 8) inhibits AcrB and blocks the efflux pump in a dose-dependent manner[1].
CAS Number
81050-84-2
UNSPSC
12352005
Target
Bacterial
Type
Reference compound
Related Pathways
Anti-infection
Applications
COVID-19-immunoregulation
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/acrb-in-5.html
Solubility
10 mM in DMSO
Smiles
O=C(OC1=CC(C)=C(C(OC)=O)C(O)=C1C)C2=C(C)C=C(OC)C(C)=C2OC
Molecular Formula
C21H24O7
Molecular Weight
388.41
References & Citations
[1]Thien-Vy Phan, et al., Computational assessment and in vitro test of phytochemicals of Usnea aciculifera as potential inhibitors of Escherichia coli efflux pump AcrB, Journal of Biomolecular Structure and Dynamics
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Methyl 4-(2,4-dimethoxy-3,6-dimethylbenzoyl)oxy-2-hydroxy-3,6-dimethylbenzoate
CAS Number81050-84-2
PubChem CID265657
IUPAC Namemethyl 4-(2,4-dimethoxy-3,6-dimethylbenzoyl)oxy-2-hydroxy-3,6-dimethylbenzoate
Molecular FormulaC21H24O7
Molecular Weight388.4
XLogP4.8
Topological Polar Surface Area91.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Heavy Atom Count28
Formal Charge0
Complexity551
SMILES
CC1=CC(=C(C(=C1C(=O)OC)O)C)OC(=O)C2=C(C(=C(C=C2C)OC)C)OC
InChI
InChI=1S/C21H24O7/c1-10-9-15(12(3)18(22)16(10)20(23)27-7)28-21(24)17-11(2)8-14(25-5)13(4)19(17)26-6/h8-9,22H,1-7H3
InChIKey
WVDQDUDKODKATA-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Methyl 4-(2,4-dimethoxy-3,6-dimethylbenzoyl)oxy-2-hydroxy-3,6-dimethylbenzoate
CAS: 81050-84-2
CID: 265657
Formula: C21H24O7
MW: 388.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight388.4
XLogP34.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Exact Mass388.15220310
Monoisotopic Mass388.15220310
Topological Polar Surface Area91.3 Ų
Heavy Atom Count28
Formal Charge0
Complexity551
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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