| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3289507
Max Phase: Preclinical
Molecular Formula: C17H18O3
Molecular Weight: 270.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(CC/C=C/c1ccccc1)C1=C(O)CCCC1=O
Standard InChI: InChI=1S/C17H18O3/c18-14(17-15(19)11-6-12-16(17)20)10-5-4-9-13-7-2-1-3-8-13/h1-4,7-9,19H,5-6,10-12H2/b9-4+
Standard InChI Key: YRVZWDMWLRTUJA-RUDMXATFSA-N
Associated Targets(non-human)
Cladosporium cladosporioides 101 Activities
Cladosporium sphaerospermum 47 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: Small molecule | 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: 270.33 | Molecular Weight (Monoisotopic): 270.1256 | AlogP: 3.61 | #Rotatable Bonds: 5 |
| 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: 4.99 | CX Basic pKa: | CX LogP: 3.46 | CX LogD: 1.08 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.83 | Np Likeness Score: 1.05 |
References
| 1. Ferreira EA, Reigada JB, Correia MV, Young MC, Guimarães EF, Franchi GC, Nowill AE, Lago JH, Yamaguchi LF, Kato MJ.. (2014) Antifungal and cytotoxic 2-acylcyclohexane-1,3-diones from Peperomia alata and P. trineura., 77 (6): [PMID:24905499] [10.1021/np500130x] |
Source
Source(1):