| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4514980
Max Phase: Preclinical
Molecular Formula: C21H28O3
Molecular Weight: 328.45
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C/C=C(\C)[C@H]1C(C)=C[C@H]2C[C@@H](C)C[C@H]3C(O)=C(C=O)C(=O)[C@]1(C)[C@H]23
Standard InChI: InChI=1S/C21H28O3/c1-6-12(3)17-13(4)9-14-7-11(2)8-15-18(14)21(17,5)20(24)16(10-22)19(15)23/h6,9-11,14-15,17-18,23H,7-8H2,1-5H3/b12-6+/t11-,14-,15-,17+,18-,21+/m1/s1
Standard InChI Key: AHKLFVACLXCZDW-SYSVLBGHSA-N
Associated Targets(non-human)
Histoplasma capsulatum 403 Activities
Candida albicans 78123 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Aspergillus fumigatus 16427 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 328.45 | Molecular Weight (Monoisotopic): 328.2038 | AlogP: 4.41 | #Rotatable Bonds: 2 |
| Polar Surface Area: 54.37 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.02 | CX Basic pKa: | CX LogP: 3.76 | CX LogD: 1.41 |
| Aromatic Rings: 0 | Heavy Atoms: 24 | QED Weighted: 0.46 | Np Likeness Score: 2.05 |
References
| 1. Lin Z, Phadke S, Lu Z, Beyhan S, Abdel Aziz MH, Reilly C, Schmidt EW.. (2018) Onydecalins, Fungal Polyketides with Anti- Histoplasma and Anti-TRP Activity., 81 (12): [PMID:30507122] [10.1021/acs.jnatprod.7b01067] |
Source
Source(1):