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Junceellolide C

CAT: 0931-T72796-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T72796-02Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
121769-82-2
Target
Others, HBV
Related Pathways
Others, Microbiology/Virology
Bioactivity
Junceellolide C, a potent anti-HBV agent, acts as a transcription inhibitor of cccDNA, effectively inhibiting HBV DNA replication and significantly reducing supernatant HBV RNA levels in HepAD38 cells, with EC50 values of 5.19 and 3.52 μM, respectively.
Smiles
C[C@@]12[C@]([C@@]3(CO3)CC[C@@H]1OC(C)=O)([C@H](OC(C)=O)[C@@]4(O)[C@@](OC(=O)[C@@H]4C)([C@@H](Cl)C(=C)/C=C\[C@@H]2OC(C)=O)[H])[H]
Molecular Formula
C26H33ClO10
Molecular Weight
540.99
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Junceellolide C
CAS Number121769-82-2
PubChem CID101235586
IUPAC Name[(1S,2S,3R,4R,7R,8S,10Z,12S,13R,14S,17R)-2,12-diacetyloxy-8-chloro-3-hydroxy-4,13-dimethyl-9-methylidene-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadec-10-ene-17,2'-oxirane]-14-yl] acetate
Molecular FormulaC26H33ClO10
Molecular Weight541.0
XLogP1.7
Topological Polar Surface Area138
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count6
Heavy Atom Count37
Formal Charge0
Complexity1060
SMILES
C[C@H]1C(=O)O[C@@H]2[C@@]1([C@H]([C@@H]3[C@]([C@H](CC[C@]34CO4)OC(=O)C)([C@H](/C=C\C(=C)[C@@H]2Cl)OC(=O)C)C)OC(=O)C)O
InChI
InChI=1S/C26H33ClO10/c1-12-7-8-17(34-14(3)28)24(6)18(35-15(4)29)9-10-25(11-33-25)20(24)22(36-16(5)30)26(32)13(2)23(31)37-21(26)19(12)27/h7-8,13,17-22,32H,1,9-11H2,2-6H3/b8-7-/t13-,17-,18-,19-,20+,21-,22-,24-,25-,26-/m0/s1
InChIKey
GTHKEJRKRGQZPU-PWOPPRJBSA-N
Chemical Structure
2D Structure
2D structure of Junceellolide C
CAS: 121769-82-2
CID: 101235586
Formula: C26H33ClO10
MW: 541.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight541.0
XLogP31.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count10
Rotatable Bond Count6
Exact Mass540.1762249
Monoisotopic Mass540.1762249
Topological Polar Surface Area138 Ų
Heavy Atom Count37
Formal Charge0
Complexity1060
Isotope Atom Count0
Defined Atom Stereocenter Count10
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
HY-N10404Junceellolide C

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