| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3289509
Max Phase: Preclinical
Molecular Formula: C16H16O5
Molecular Weight: 288.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1CCCC(O)=C1C(=O)CCc1ccc2c(c1)OCO2
Standard InChI: InChI=1S/C16H16O5/c17-11-2-1-3-12(18)16(11)13(19)6-4-10-5-7-14-15(8-10)21-9-20-14/h5,7-8,17H,1-4,6,9H2
Standard InChI Key: AKVWKQWXOKLWDY-UHFFFAOYSA-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: Yes | 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: 288.30 | Molecular Weight (Monoisotopic): 288.0998 | AlogP: 2.48 | #Rotatable Bonds: 4 |
| Polar Surface Area: 72.83 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.48 | CX Basic pKa: | CX LogP: 2.48 | CX LogD: -0.35 |
| Aromatic Rings: 1 | Heavy Atoms: 21 | QED Weighted: 0.86 | Np Likeness Score: 0.68 |
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):