| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5287579
Max Phase: Preclinical
Molecular Formula: C13H16O2
Molecular Weight: 204.27
Associated Items:
Representations
Canonical SMILES: C[C@@H]1CC[C@H]2C(=O)c3ccoc3C[C@@]12C
Standard InChI: InChI=1S/C13H16O2/c1-8-3-4-10-12(14)9-5-6-15-11(9)7-13(8,10)2/h5-6,8,10H,3-4,7H2,1-2H3/t8-,10+,13+/m1/s1
Standard InChI Key: SVKFQPIEJUCJEM-DVYJOKAKSA-N
Associated Targets(non-human)
RAW264.7 28094 Activities
Molecule Features
| Natural Product: Yes | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 204.27 | Molecular Weight (Monoisotopic): 204.1150 | AlogP: 3.07 | #Rotatable Bonds: 0 |
| Polar Surface Area: 30.21 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.58 | CX LogD: 2.58 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.65 | Np Likeness Score: 2.49 |
References
| 1. Asakawa Y, Ludwiczuk A.. (2018) Chemical Constituents of Bryophytes: Structures and Biological Activity., 81 (3): [PMID:29019405] [10.1021/acs.jnatprod.6b01046] |
Source
Source(1):