| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3931428
Max Phase: Preclinical
Molecular Formula: C20H28O3
Molecular Weight: 316.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1=C2CC/C(C)=C/CC[C@]3(C)O[C@@H]3CC/C(C)=C/[C@@H]2OC1=O
Standard InChI: InChI=1S/C20H28O3/c1-13-6-5-11-20(4)18(23-20)10-8-14(2)12-17-16(9-7-13)15(3)19(21)22-17/h6,12,17-18H,5,7-11H2,1-4H3/b13-6+,14-12+/t17-,18+,20-/m0/s1
Standard InChI Key: CGAKBBMRMLAYMY-STGNWYMPSA-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 |
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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: 316.44 | Molecular Weight (Monoisotopic): 316.2038 | AlogP: 4.63 | #Rotatable Bonds: 0 |
| Polar Surface Area: 38.83 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.48 | CX Basic pKa: | CX LogP: 4.55 | CX LogD: 4.55 |
| Aromatic Rings: 0 | Heavy Atoms: 23 | QED Weighted: 0.37 | Np Likeness Score: 3.39 |
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):