ID: ALA2419321
Max Phase: Preclinical
Molecular Formula: C15H24O2
Molecular Weight: 236.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)CC/C=C(/C)C[C@H]1CC(C)(C)CC1=O
Standard InChI: InChI=1S/C15H24O2/c1-11(6-5-7-12(2)16)8-13-9-15(3,4)10-14(13)17/h6,13H,5,7-10H2,1-4H3/b11-6-/t13-/m0/s1
Standard InChI Key: QUPFTDWCMKYGQM-GXJZLWQJSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 236.35 | Molecular Weight (Monoisotopic): 236.1776 | AlogP: 3.70 | #Rotatable Bonds: 5 |
| Polar Surface Area: 34.14 | 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: 3.29 | CX LogD: 3.29 |
| Aromatic Rings: 0 | Heavy Atoms: 17 | QED Weighted: 0.68 | Np Likeness Score: 2.18 |
| 1. Chen D, Chen W, Liu D, van Ofwegen L, Proksch P, Lin W.. (2013) Asteriscane-type sesquiterpenoids from the soft coral Sinularia capillosa., 76 (9): [PMID:23964704] [10.1021/np400480p] |
Source(1):
