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Antiviral agent 46

CAT: 0804-HY-161070Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-161070Size:1 mg
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Description
Antiviral agent 46 (compound 4) is a derivative of cannabidiol (CBD) with anti-SARS-CoV-2 (IC50: 1.90 μM) and ACE2 activity (IC50: 1.37 μM) [1].
CAS Number
877660-90-7
UNSPSC
12352005
Target
Angiotensin-converting Enzyme (ACE) ; SARS-CoV
Type
Reference compound
Related Pathways
Anti-infection; Metabolic Enzyme/Protease
Applications
COVID-19-anti-virus
Field of Research
Infection
Assay Protocol
https://www.medchemexpress.com/antiviral-agent-46.html
Solubility
10 mM in DMSO
Smiles
CC1=C[C@@H](C2=C(O)C=C(CCCCC)C=C2O)[C@H](C(C)C)CC1
Molecular Formula
C21H32O2
Molecular Weight
316.48
References & Citations
[1]Marques GVL, et al. Synthesis of cannabidiol-based compounds as ACE2 inhibitors with potential application in the treatment of COVID-19. Eur J Med Chem. 2023 Nov 15;260:115760
Shipping Conditions
Room temperature
Scientific Category
Reference compound1
Clinical Information
No Development Reported

Chemical Information

2-((1S,6S)-3-Methyl-6-(1-methylethyl)-2-cyclohexen-1-yl)-5-pentyl-1,3-benzenediol

8,9-dihydrocannabidiol has been reported in Cannabis sativa with data available.

CAS Number877660-90-7
PubChem CID11716677
IUPAC Name2-[(1S,6S)-3-methyl-6-propan-2-ylcyclohex-2-en-1-yl]-5-pentylbenzene-1,3-diol
Molecular FormulaC21H32O2
Molecular Weight316.5
XLogP6.6
Topological Polar Surface Area40.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count6
Heavy Atom Count23
Formal Charge0
Complexity375
SMILES
CCCCCC1=CC(=C(C(=C1)O)[C@@H]2C=C(CC[C@H]2C(C)C)C)O
InChI
InChI=1S/C21H32O2/c1-5-6-7-8-16-12-19(22)21(20(23)13-16)18-11-15(4)9-10-17(18)14(2)3/h11-14,17-18,22-23H,5-10H2,1-4H3/t17-,18+/m0/s1
InChIKey
PCXRACLQFPRCBB-ZWKOTPCHSA-N
Chemical Structure
2D Structure
2D structure of 2-((1S,6S)-3-Methyl-6-(1-methylethyl)-2-cyclohexen-1-yl)-5-pentyl-1,3-benzenediol
CAS: 877660-90-7
CID: 11716677
Formula: C21H32O2
MW: 316.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight316.5
XLogP36.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count2
Rotatable Bond Count6
Exact Mass316.240230259
Monoisotopic Mass316.240230259
Topological Polar Surface Area40.5 Ų
Heavy Atom Count23
Formal Charge0
Complexity375
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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