| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA153971
Max Phase: Preclinical
Molecular Formula: C21H28O3
Molecular Weight: 328.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CC=C(C=O)CC21
Standard InChI: InChI=1S/C21H28O3/c1-4-5-6-7-14-11-18(23)20-16-10-15(13-22)8-9-17(16)21(2,3)24-19(20)12-14/h8,11-13,16-17,23H,4-7,9-10H2,1-3H3/t16?,17-/m1/s1
Standard InChI Key: BGIBNWZALWRTHR-ZYMOGRSISA-N
Associated Targets(Human)
Cannabinoid receptor 238 Activities
Associated Targets(non-human)
Oryctolagus cuniculus 11301 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: Yes | 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 328.45 | Molecular Weight (Monoisotopic): 328.2038 | AlogP: 4.91 | #Rotatable Bonds: 5 |
| Polar Surface Area: 46.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.03 | CX Basic pKa: | CX LogP: 4.98 | CX LogD: 4.98 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.62 | Np Likeness Score: 2.26 |
References
| 1. Consroe P, Martin AR, Fish BS.. (1982) Use of a potential rabbit model for structure--behavioral activity studies of cannabinoids., 25 (5): [PMID:7086846] [10.1021/jm00347a021] |
Source
Source(1):