| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4540557
Max Phase: Preclinical
Molecular Formula: C22H26O4
Molecular Weight: 354.45
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)=CCc1cc2c(c3c1[C@@H]1C[C@H](C3=O)[C@@H]1C)OC(C)(C)[C@H](O)C2=O
Standard InChI: InChI=1S/C22H26O4/c1-10(2)6-7-12-8-15-19(24)21(25)22(4,5)26-20(15)17-16(12)13-9-14(11(13)3)18(17)23/h6,8,11,13-14,21,25H,7,9H2,1-5H3/t11-,13-,14+,21-/m1/s1
Standard InChI Key: YRDFJEHXATZPAY-AQAANPNCSA-N
Associated Targets(non-human)
Histoplasma capsulatum 403 Activities
Molecule Features
| Natural Product: Yes | 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: 354.45 | Molecular Weight (Monoisotopic): 354.1831 | AlogP: 3.85 | #Rotatable Bonds: 2 |
| Polar Surface Area: 63.60 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.13 | CX Basic pKa: | CX LogP: 3.54 | CX LogD: 3.54 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.82 | Np Likeness Score: 2.17 |
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):