O-1602 - Moligand™, ≥98%, 10mg/ml in methyl acetate , Agonist of GPR18;Agonist of GPR55, CAS No.317321-41-8, Agonist of GPR18;Agonist of GPR55

CAS: 317321-41-8 Cat. No.: O275306 Molecular Weight: 258.36

GRADE & PURITY Moligand™, ≥98%, 10mg/ml in methyl acetate

Synonyms

J-018524 | SR-01000946749-1 | O 1602 | Q15409358 | SCHEMBL3763279 | 5-METHYL-4-[(1R,6R)-3-METHYL-6-(1-METHYLETHENYL)-2-CYCLOHEXEN-1-YL]-1,3-BENZENEDIOL | 5-Methyl-4-((1R,6R)-3-methyl-6-(1-methylethenyl)-2-cyclohexen-1-yl)-1,3-benzenediol | AT28248 | SR-01

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Overview

Store at -20°C (desiccating conditions).

Specifications

Synonyms

J-018524 | SR-01000946749-1 | O 1602 | Q15409358 | SCHEMBL3763279 | 5-METHYL-4-[(1R, 6R)-3-METHYL-6-(1-METHYLETHENYL)-2-CYCLOHEXEN-1-YL]-1, 3-BENZENEDIOL | 5-Methyl-4-((1R, 6R)-3-methyl-6-(1-methylethenyl)-2-cyclohexen-1-yl)-1, 3-benzenediol | AT28248 | SR-01

Specifications & Purity

Moligand™, ≥98%, 10mg/ml in methyl acetate

Biochemical and Physiological Mechanisms

Analog of cannabidiol that is a potent agonist at the GPR55 cannabinoid receptor (EC 50 values are 13, >30000 and >30000 nM for GPR55, CB1 and CB2 receptors, respectively).

Storage

Store at -20°C, Desiccated

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Action Type

AGONIST

Mechanism of action

Agonist of GPR18;Agonist of GPR55

Note

Providing storage is as stated on the product vial and the vial is kept tightly sealed, the product can be stored for up to 6 months. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC1=CC(C(CC1)C(=C)C)C2=C(C=C(C=C2C)O)O
• IUPAC Name: 5-methyl-4-[(1R,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]benzene-1,3-diol
• InChIKey: KDZOUSULXZNDJH-LSDHHAIUSA-N
• INCHI: 1S/C17H22O2/c1-10(2)14-6-5-11(3)7-15(14)17-12(4)8-13(18)9-16(17)19/h7-9,14-15,18-19H,1,5-6H2,2-4H3/t14-,15+/m0/s1
• Isomeric SMILES: CC1=C[C@H]([C@@H](CC1)C(=C)C)C2=C(C=C(C=C2C)O)O
• Molecular Weight: 258.36
• Reaxy-Rn: 14504902
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14504902&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Lipids and lipid-like molecules
    • Class Prenol lipids
      • Subclass Monoterpenoids

• Kingdom: Organic compounds
• Superclass: Lipids and lipid-like molecules
• Class: Prenol lipids
• Subclass: Monoterpenoids
• Intermediate Tree Nodes: Not available
• Direct Parent: Aromatic monoterpenoids
• Alternative Parents: Monocyclic monoterpenoids Menthane monoterpenoids Resorcinols Meta cresols Toluenes 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: P-menthane monoterpenoid - Monocyclic monoterpenoid - Aromatic monoterpenoid - Resorcinol - M-cresol - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Toluene - Phenol - Benzenoid - Monocyclic benzene moiety - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

GPR18 Tchem N-arachidonyl glycine receptor (1 Activities)

Discover Target: GPR18

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

GPR55 Tclin G-protein coupled receptor 55 (1 Activities)

Discover Target: GPR55

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Supplied in methyl acetate (10 mg/ml)
• Molecular Weight: 258.350 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 258.162 Da
• Monoisotopic Mass: 258.162 Da
• Topological Polar Surface Area: 40.500 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 371.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1