| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4746946
Max Phase: Preclinical
Molecular Formula: C14H14O5
Molecular Weight: 262.26
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc(O)cc(C2=COC(C(=O)O)=C[C@H]2C)c1
Standard InChI: InChI=1S/C14H14O5/c1-8-3-13(14(16)17)19-7-12(8)9-4-10(15)6-11(5-9)18-2/h3-8,15H,1-2H3,(H,16,17)/t8-/m1/s1
Standard InChI Key: XWXBFBNYADVVGP-MRVPVSSYSA-N
Associated Targets(non-human)
Pseudomonas aeruginosa (123386 Activities)
Bacillus licheniformis (140 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Staphylococcus aureus (210822 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Enterobacter hormaechei (21 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 262.26 | Molecular Weight (Monoisotopic): 262.0841 | AlogP: 2.38 | #Rotatable Bonds: 3 |
| Polar Surface Area: 75.99 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.98 | CX Basic pKa: | CX LogP: 1.84 | CX LogD: -1.64 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.87 | Np Likeness Score: 1.24 |
References
| 1. Orfali R,Perveen S,Al-Taweel A,Ahmed AF,Majrashi N,Alluhay K,Khan A,Luciano P,Taglialatela-Scafati O. (2020) Penipyranicins A-C: Antibacterial Methylpyran Polyketides from a Hydrothermal Spring Sediment Penicillium sp., 83 (12): [PMID:33296194] [10.1021/acs.jnatprod.0c00741] |
Source
Source(1):