Cyclocannabigerol A

ID: ALA4244422

Chembl Id: CHEMBL4244422

PubChem CID: 145985756

Max Phase: Preclinical

Molecular Formula: C21H32O2

Molecular Weight: 316.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCCCCc1cc(O)c2c(c1)O[C@]1(C)CCCC(C)(C)[C@H]1C2

Standard InChI:  InChI=1S/C21H32O2/c1-5-6-7-9-15-12-17(22)16-14-19-20(2,3)10-8-11-21(19,4)23-18(16)13-15/h12-13,19,22H,5-11,14H2,1-4H3/t19-,21-/m1/s1

Standard InChI Key:  KPTGTVLDBMVBEX-TZIWHRDSSA-N

Alternative Forms

1. Parent:

   

   ALA4244422

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 316.49

Molecular Weight (Monoisotopic): 316.2402

AlogP: 5.64

#Rotatable Bonds: 4

Polar Surface Area: 29.46

Molecular Species: NEUTRAL

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 2

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 9.87

CX Basic pKa: ┄

CX LogP: 6.44

CX LogD: 6.44

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.73

Np Likeness Score: 2.26

References

1. Lopatriello A, Caprioglio D, Minassi A, Schiano Moriello A, Formisano C, De Petrocellis L, Appendino G, Taglialatela-Scafati O..  (2018)  Iodine-mediated cyclization of cannabigerol (CBG) expands the cannabinoid biological and chemical space.,  26  (15): [PMID:30077611] [10.1016/j.bmc.2018.07.044]

Source

Source(1):

• Scientific Literature