| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3975348
Max Phase: Preclinical
Molecular Formula: C22H36O4
Molecular Weight: 364.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)O[C@H]1CC/C(C)=C/CC[C@]2(C)O[C@@H]2C[C@]2(C(C)C)CC[C@@]1(C)O2
Standard InChI: InChI=1S/C22H36O4/c1-15(2)22-13-12-21(6,26-22)18(24-17(4)23)10-9-16(3)8-7-11-20(5)19(14-22)25-20/h8,15,18-19H,7,9-14H2,1-6H3/b16-8+/t18-,19+,20-,21+,22-/m0/s1
Standard InChI Key: BYTWGKLYKQGCLX-GTUZTKPESA-N
Associated Targets(Human)
Signal transducer and activator of transcription 3 3313 Activities
Associated Targets(non-human)
Heat sensitive channel TRPV3 59 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
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: 364.53 | Molecular Weight (Monoisotopic): 364.2614 | AlogP: 4.95 | #Rotatable Bonds: 2 |
| Polar Surface Area: 48.06 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.22 | CX LogD: 4.22 |
| Aromatic Rings: 0 | Heavy Atoms: 26 | QED Weighted: 0.40 | Np Likeness Score: 3.09 |
References
| 1. Pollastro F, Golin S, Chianese G, Putra MY, Schiano Moriello A, De Petrocellis L, García V, Munoz E, Taglialatela-Scafati O, Appendino G.. (2016) Neuroactive and Anti-inflammatory Frankincense Cembranes: A Structure-Activity Study., 79 (7): [PMID:27352042] [10.1021/acs.jnatprod.6b00141] |
Source
Source(1):