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Anti-inflammatory agent 65

CAT: 0804-HY-149724Size: 1 EachDry Ice: NoHazardous: No
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Description
Anti-inflammatory agent 65 (compound 29) is a Hederagonic acid derivative with potent anti-inflammatory activity. Anti-inflammatory agent 65 inhibits nitric oxide (NO) release. Anti-inflammatory agent 65 inhibits the nuclear translocation of IRF3 and p65, and disrupts the STING/IRF3/NF-κB signaling pathway, thereby attenuating the inflammatory response[1].
CAS Number
3035442-58-8
UNSPSC
12352005
Target
NO Synthase; STING
Type
Reference compound
Related Pathways
Immunology/Inflammation
Applications
COVID-19-immunoregulation
Field of Research
Inflammation/Immunology
Assay Protocol
https://www.medchemexpress.com/anti-inflammatory-agent-65.html
Solubility
10 mM in DMSO
Smiles
C[C@@]1(COC(CCCNC(CCCC[C@H]2SSCC2)=O)=O)C(CC[C@]3(C)[C@@]4([H])CC=C5[C@]6([H])CC(C)(C)CC[C@@](C(OCC7=CC=CC=C7)=O)6CC[C@](C)5[C@@](C)4CC[C@@]13[H])=O
Molecular Formula
C49H71NO6S2
Molecular Weight
834.22
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

Anti-inflammatory agent 65
CAS Number3035442-58-8
PubChem CID169450462
IUPAC Namebenzyl (4aS,6aR,6aS,6bR,8aR,9R,12aR,14bS)-9-[4-[5-[(3R)-dithiolan-3-yl]pentanoylamino]butanoyloxymethyl]-2,2,6a,6b,9,12a-hexamethyl-10-oxo-3,4,5,6,6a,7,8,8a,11,12,13,14b-dodecahydro-1H-picene-4a-carboxylate
Molecular FormulaC49H71NO6S2
Molecular Weight834.2
XLogP9.8
Topological Polar Surface Area149
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count16
Heavy Atom Count58
Formal Charge0
Complexity1570
SMILES
C[C@]12CCC(=O)[C@@]([C@@H]1CC[C@@]3([C@@H]2CC=C4[C@]3(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)OCC6=CC=CC=C6)C)C)(C)COC(=O)CCCNC(=O)CCCC[C@@H]7CCSS7
InChI
InChI=1S/C49H71NO6S2/c1-44(2)25-27-49(43(54)55-32-34-13-8-7-9-14-34)28-26-47(5)36(37(49)31-44)18-19-39-45(3)23-21-40(51)46(4,38(45)20-24-48(39,47)6)33-56-42(53)17-12-29-50-41(52)16-11-10-15-35-22-30-57-58-35/h7-9,13-14,18,35,37-39H,10-12,15-17,19-33H2,1-6H3,(H,50,52)/t35-,37+,38-,39-,45+,46+,47-,48-,49+/m1/s1
InChIKey
CXYOHHBRPKBBGC-GNPGCPQZSA-N
Chemical Structure
2D Structure
2D structure of Anti-inflammatory agent 65
CAS: 3035442-58-8
CID: 169450462
Formula: C49H71NO6S2
MW: 834.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight834.2
XLogP39.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count16
Exact Mass833.47228133
Monoisotopic Mass833.47228133
Topological Polar Surface Area149 Ų
Heavy Atom Count58
Formal Charge0
Complexity1570
Isotope Atom Count0
Defined Atom Stereocenter Count9
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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