| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5290633
Max Phase: Preclinical
Molecular Formula: C17H26O3
Molecular Weight: 278.39
Associated Items:
Representations
Canonical SMILES: CC(=O)O[C@@H]1C[C@H](C)[C@@]23CC=C(C)[C@@H](C2)C[C@@](C)(O)[C@@H]13
Standard InChI: InChI=1S/C17H26O3/c1-10-5-6-17-9-13(10)8-16(4,19)15(17)14(7-11(17)2)20-12(3)18/h5,11,13-15,19H,6-9H2,1-4H3/t11-,13+,14+,15+,16+,17+/m0/s1
Standard InChI Key: MWJFQIAPGJUWFB-IIYRAJEGSA-N
Associated Targets(non-human)
Colletotrichum gloeosporioides 560 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: 278.39 | Molecular Weight (Monoisotopic): 278.1882 | AlogP: 3.07 | #Rotatable Bonds: 1 |
| Polar Surface Area: 46.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.03 | CX LogD: 2.03 |
| Aromatic Rings: 0 | Heavy Atoms: 20 | QED Weighted: 0.59 | Np Likeness Score: 3.07 |
References
| 1. El-Hossary EM, Cheng C, Hamed MM, Hamed MM, El-Sayed Hamed AN, Ohlsen K, Hentschel U, Abdelmohsen UR.. (2017) Antifungal potential of marine natural products., 126 [PMID:27936443] [10.1016/j.ejmech.2016.11.022] |
Source
Source(1):