ID: ALA3913521
Chembl Id: CHEMBL3913521
PubChem CID: 134143020
Max Phase: Preclinical
Molecular Formula: C22H36O4
Molecular Weight: 364.53
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)O[C@H]1CC[C@@]2(C)O[C@H]2CC/C(C)=C/C[C@]2(C(C)C)CC[C@@]1(C)O2
Standard InChI: InChI=1S/C22H36O4/c1-15(2)22-12-9-16(3)7-8-19-20(5,25-19)11-10-18(24-17(4)23)21(6,26-22)13-14-22/h9,15,18-19H,7-8,10-14H2,1-6H3/b16-9+/t18-,19-,20+,21+,22+/m0/s1
Standard InChI Key: QYKARXZAAXHOJT-BKBTXCQASA-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: 364.53 | Molecular Weight (Monoisotopic): 364.2614 | AlogP: 4.95 | #Rotatable Bonds: 2 |
| Polar Surface Area: 48.06 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 4.29 | CX LogD: 4.29 |
| Aromatic Rings: ┄ | Heavy Atoms: 26 | QED Weighted: 0.40 | Np Likeness Score: 3.11 |
| 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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