| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3899770
Max Phase: Preclinical
Molecular Formula: C29H50O3
Molecular Weight: 446.72
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCC(=O)O[C@H]1CC/C(C)=C/CC/C(C)=C/C[C@]2(C(C)C)CC[C@@]1(C)O2
Standard InChI: InChI=1S/C29H50O3/c1-7-8-9-10-11-12-16-27(30)31-26-18-17-24(4)14-13-15-25(5)19-20-29(23(2)3)22-21-28(26,6)32-29/h14,19,23,26H,7-13,15-18,20-22H2,1-6H3/b24-14+,25-19+/t26-,28+,29+/m0/s1
Standard InChI Key: RZMCRLYIPXLJDL-VABOSOLWSA-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: 446.72 | Molecular Weight (Monoisotopic): 446.3760 | AlogP: 8.47 | #Rotatable Bonds: 9 |
| Polar Surface Area: 35.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 8.56 | CX LogD: 8.56 |
| Aromatic Rings: 0 | Heavy Atoms: 32 | QED Weighted: 0.20 | Np Likeness Score: 2.26 |
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):