| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5204070
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-SBDQITGQSA-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. Li K, Chen S, Pang X, Cai J, Zhang X, Liu Y, Zhu Y, Zhou X.. (2022) Natural products from mangrove sediments-derived microbes: Structural diversity, bioactivities, biosynthesis, and total synthesis., 230 [PMID:35063731] [10.1016/j.ejmech.2022.114117] |
Source
Source(1):