(±)-CP 55，940 - ≥98% , CAS No.83003-12-7

CAS: 83003-12-7 Cat. No.: C695456

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CCCCCCC(C)(C)C1=CC(=C(C=C1)C2CC(CCC2CCCO)O)O
• IUPAC Name: 2-[(1R,2R,5R)-5-hydroxy-2-(3-hydroxypropyl)cyclohexyl]-5-(2-methyloctan-2-yl)phenol
• InChIKey: YNZFFALZMRAPHQ-SYYKKAFVSA-N
• INCHI: 1S/C24H40O3/c1-4-5-6-7-14-24(2,3)19-11-13-21(23(27)16-19)22-17-20(26)12-10-18(22)9-8-15-25/h11,13,16,18,20,22,25-27H,4-10,12,14-15,17H2,1-3H3/t18-,20-,22-/m1/s1
• Isomeric SMILES: CCCCCCC(C)(C)C1=CC(=C(C=C1)[C@@H]2C[C@@H](CC[C@H]2CCCO)O)O
• Alternate CAS: 83003-12-7,83002-04-4
• MeSH Entry Terms: 3-(2-hydroxy-4-(1,1-dimethylheptyl)phenyl)-4-(3-hydroxypropyl)cyclohexanol;CP 55940;CP 56667;CP-55,940;CP-56,667;CP55,940;CP55940
• Reaxy-Rn: 11730875
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11730875&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Cyclohexylphenols

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Cyclohexylphenols
• Intermediate Tree Nodes: Not available
• Direct Parent: Cyclohexylphenols
• Alternative Parents: Phenylpropanes Cyclohexanols 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Cyclic alcohols and derivatives Primary alcohols Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Cyclohexylphenol - Phenylpropane - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Cyclohexanol - Cyclic alcohol - Secondary alcohol - Organic oxygen compound - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Alcohol - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as cyclohexylphenols. These are compounds containing a cyclohexane lined to a phenol group.
• 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)

CNR1 Tclin Cannabinoid receptor 1 (76 Activities)

Discover Target: CNR1

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

CNR2 Tchem Cannabinoid receptor 2 (72 Activities)

Discover Target: CNR2

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

TRPV1 Tclin Transient receptor potential cation channel subfamily V member 1 (1 Activities)

Discover Target: TRPV1

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

Chemical and Physical Properties

• Molecular Weight: 376.600 g/mol
• XLogP3: 6.100
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 10
• Exact Mass: 376.298 Da
• Monoisotopic Mass: 376.298 Da
• Topological Polar Surface Area: 60.700 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 408.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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