| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4534293
Max Phase: Preclinical
Molecular Formula: C22H28O4
Molecular Weight: 356.46
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C/C=C/C=C/c1c(CC=C(C)C)cc2c(c1CO)OC(C)(C)C(O)C2=O
Standard InChI: InChI=1S/C22H28O4/c1-6-7-8-9-16-15(11-10-14(2)3)12-17-19(24)21(25)22(4,5)26-20(17)18(16)13-23/h6-10,12,21,23,25H,11,13H2,1-5H3/b7-6+,9-8+
Standard InChI Key: ZNFQXDMVJMBYTQ-BLHCBFLLSA-N
Associated Targets(non-human)
Histoplasma capsulatum 403 Activities
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: 356.46 | Molecular Weight (Monoisotopic): 356.1988 | AlogP: 3.99 | #Rotatable Bonds: 5 |
| Polar Surface Area: 66.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.15 | CX Basic pKa: | CX LogP: 3.91 | CX LogD: 3.91 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.62 | Np Likeness Score: 2.24 |
References
| 1. Lin Z, Kakule TB, Reilly CA, Beyhan S, Schmidt EW.. (2019) Secondary Metabolites of Onygenales Fungi Exemplified by Aioliomyces pyridodomos., 82 (6): [PMID:31155876] [10.1021/acs.jnatprod.9b00121] |
Source
Source(1):