| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3289512
Max Phase: Preclinical
Molecular Formula: C22H36O3
Molecular Weight: 348.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCC/C=C\CCCCCCCCC(=O)C1=C(O)CCCC1=O
Standard InChI: InChI=1S/C22H36O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-16-19(23)22-20(24)17-15-18-21(22)25/h6-7,24H,2-5,8-18H2,1H3/b7-6-
Standard InChI Key: VQRIOCPQBFEFMK-SREVYHEPSA-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: 348.53 | Molecular Weight (Monoisotopic): 348.2664 | AlogP: 6.38 | #Rotatable Bonds: 14 |
| Polar Surface Area: 54.37 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 5.12 | CX Basic pKa: | CX LogP: 6.69 | CX LogD: 4.43 |
| Aromatic Rings: 0 | Heavy Atoms: 25 | QED Weighted: 0.23 | Np Likeness Score: 0.98 |
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):