ID: ALA5290416
Max Phase: Preclinical
Molecular Formula: C15H20O2
Molecular Weight: 232.32
Associated Items:
Representations
Canonical SMILES: C=C1CC[C@H]2[C@@H]([C@H]3C(C)=COC(=O)[C@@H]13)C2(C)C
Standard InChI: InChI=1S/C15H20O2/c1-8-5-6-10-13(15(10,3)4)11-9(2)7-17-14(16)12(8)11/h7,10-13H,1,5-6H2,2-4H3/t10-,11-,12-,13-/m0/s1
Standard InChI Key: GBFVXZXYIVKIBN-CYDGBPFRSA-N
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: 232.32 | Molecular Weight (Monoisotopic): 232.1463 | AlogP: 3.30 | #Rotatable Bonds: 0 |
| Polar Surface Area: 26.30 | Molecular Species: | 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: 2.74 | CX LogD: 2.74 |
| Aromatic Rings: 0 | Heavy Atoms: 17 | QED Weighted: 0.47 | Np Likeness Score: 2.72 |
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):