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Deflectin 1a

CAT: 0804-HY-N14785Size: 1 EachDry Ice: NoHazardous: No
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CAT#:0804-HY-N14785Size:1 Each
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Description
Deflectin 1a is an antibiotic with the activity of lysing bacteria, lysing red blood cells and inhibiting Ehrlich ascites cancer cells, and its activity can be offset by adding serum or serum albumin[1].
CAS Number
79495-61-7
UNSPSC
12352005
Target
Antibiotic; Bacterial
Related Pathways
Anti-infection
Field of Research
Cancer; Infection
Smiles
C[C@]12C(C3=COC(C)=CC3=CC1=O)=C(C(O2)=O)C(CCCCCCC)=O
Molecular Formula
C21H24O5
Molecular Weight
356.41
References & Citations
[1]Suman Chakrabarty, et al. Chemoenzymatic Total Synthesis of Natural Products. Acc Chem Res. 2021 Mar 16;54 (6) :1374-1384.
Shipping Conditions
Room temperature
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

Deflectin 1a

Deflectin 1a is a polyketide.

CAS Number79495-61-7
PubChem CID146682039
IUPAC Name(6aS)-3,6a-dimethyl-9-octanoylfuro[2,3-h]isochromene-6,8-dione
Molecular FormulaC21H24O5
Molecular Weight356.4
XLogP3.2
Topological Polar Surface Area69.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Heavy Atom Count26
Formal Charge0
Complexity793
SMILES
CCCCCCCC(=O)C1=C2C3=COC(=CC3=CC(=O)[C@]2(OC1=O)C)C
InChI
InChI=1S/C21H24O5/c1-4-5-6-7-8-9-16(22)18-19-15-12-25-13(2)10-14(15)11-17(23)21(19,3)26-20(18)24/h10-12H,4-9H2,1-3H3/t21-/m1/s1
InChIKey
YNVKQPJBOAUYIJ-OAQYLSRUSA-N
Chemical Structure
2D Structure
2D structure of Deflectin 1a
CAS: 79495-61-7
CID: 146682039
Formula: C21H24O5
MW: 356.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight356.4
XLogP33.2
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count5
Rotatable Bond Count7
Exact Mass356.16237386
Monoisotopic Mass356.16237386
Topological Polar Surface Area69.7 Ų
Heavy Atom Count26
Formal Charge0
Complexity793
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
TN10582-01Deflectin 1a

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