ID: ALA3894504
Chembl Id: CHEMBL3894504
PubChem CID: 13245418
Max Phase: Preclinical
Molecular Formula: C20H30O2
Molecular Weight: 302.46
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1=C2CC/C(C)=C/CC[C@]3(C)O[C@@H]3CC/C(C)=C/[C@@H]2OC1
Standard InChI: InChI=1S/C20H30O2/c1-14-6-5-11-20(4)19(22-20)10-8-15(2)12-18-17(9-7-14)16(3)13-21-18/h6,12,18-19H,5,7-11,13H2,1-4H3/b14-6+,15-12+/t18-,19+,20-/m0/s1
Standard InChI Key: OQGXDKRHMBRZCS-WRZZVLGPSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 302.46 | Molecular Weight (Monoisotopic): 302.2246 | AlogP: 5.11 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 21.76 | Molecular Species: NEUTRAL | HBA: 2 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 4.34 | CX LogD: 4.34 |
| Aromatic Rings: ┄ | Heavy Atoms: 22 | QED Weighted: 0.46 | Np Likeness Score: 3.33 |
| 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] |
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