ID: ALA5275253
Max Phase: Preclinical
Molecular Formula: C15H22O
Molecular Weight: 218.34
Associated Items:
Representations
Canonical SMILES: C/C1=C\[C@@H]2[C@H](CC/C(C)=C/CC1)C2(C)C=O
Standard InChI: InChI=1S/C15H22O/c1-11-5-4-6-12(2)9-14-13(8-7-11)15(14,3)10-16/h5,9-10,13-14H,4,6-8H2,1-3H3/b11-5+,12-9+/t13-,14+,15?/m0/s1
Standard InChI Key: PLERVCQIUZNKMR-IOLXGTCXSA-N
Molecule Features
| Natural Product: No | 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: 218.34 | Molecular Weight (Monoisotopic): 218.1671 | AlogP: 3.90 | #Rotatable Bonds: 1 |
| Polar Surface Area: 17.07 | Molecular Species: | HBA: 1 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 1 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.49 | CX LogD: 3.49 |
| Aromatic Rings: 0 | Heavy Atoms: 16 | QED Weighted: 0.48 | Np Likeness Score: 2.96 |
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):