| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4550460
Max Phase: Preclinical
Molecular Formula: C21H32O4
Molecular Weight: 348.48
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](C(=O)O)[C@@H]2[C@@]1(C)C(=O)CCO
Standard InChI: InChI=1S/C21H32O4/c1-6-13(3)18-14(4)11-15-9-12(2)10-16(20(24)25)19(15)21(18,5)17(23)7-8-22/h6,11-12,15-16,18-19,22H,7-10H2,1-5H3,(H,24,25)/b13-6+/t12-,15-,16-,18+,19-,21+/m1/s1
Standard InChI Key: LCAKZDTYAJEGJC-QPYQJHIMSA-N
Associated Targets(Human)
Transient receptor potential cation channel subfamily M member 8 1168 Activities
Associated Targets(non-human)
Histoplasma capsulatum 403 Activities
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Candida albicans 78123 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 348.48 | Molecular Weight (Monoisotopic): 348.2301 | AlogP: 3.85 | #Rotatable Bonds: 5 |
| Polar Surface Area: 74.60 | Molecular Species: ACID | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.74 | CX Basic pKa: | CX LogP: 3.64 | CX LogD: 1.04 |
| Aromatic Rings: 0 | Heavy Atoms: 25 | QED Weighted: 0.74 | Np Likeness Score: 2.10 |
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):