| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA158347
Max Phase: Preclinical
Molecular Formula: C21H30O3
Molecular Weight: 330.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1C[C@@H](O)C(C)=CC21
Standard InChI: InChI=1S/C21H30O3/c1-5-6-7-8-14-10-18(23)20-15-9-13(2)17(22)12-16(15)21(3,4)24-19(20)11-14/h9-11,15-17,22-23H,5-8,12H2,1-4H3/t15?,16-,17-/m1/s1
Standard InChI Key: INKUWBOHCFHXTJ-YJEKIOLLSA-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: 330.47 | Molecular Weight (Monoisotopic): 330.2195 | AlogP: 4.71 | #Rotatable Bonds: 4 |
| Polar Surface Area: 49.69 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.34 | CX Basic pKa: | CX LogP: 4.71 | CX LogD: 4.71 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.62 | Np Likeness Score: 2.29 |
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):