Spirocannabigerol A

ID: ALA4238545

Chembl Id: CHEMBL4238545

PubChem CID: 145986122

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(C2)[C@@H](C)CCCC1(C)C

Standard InChI:  InChI=1S/C21H32O2/c1-5-6-7-10-16-12-18(22)17-14-21(23-19(17)13-16)15(2)9-8-11-20(21,3)4/h12-13,15,22H,5-11,14H2,1-4H3/t15-,21+/m0/s1

Standard InChI Key:  HMKNLZZEAWAZDQ-YCRPNKLZSA-N

Alternative Forms

1. Parent:

   

   ALA4238545

   ---

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: 9.74

CX Basic pKa: ┄

CX LogP: 6.67

CX LogD: 6.67

Aromatic Rings: 1

Heavy Atoms: 23

QED Weighted: 0.73

Np Likeness Score: 1.96

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