| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3109310
Max Phase: Preclinical
Molecular Formula: C17H28O6
Molecular Weight: 328.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1c(O)cc(C[C@@H](O)C[C@H](O)CCCCCCCO)oc1=O
Standard InChI: InChI=1S/C17H28O6/c1-12-16(21)11-15(23-17(12)22)10-14(20)9-13(19)7-5-3-2-4-6-8-18/h11,13-14,18-21H,2-10H2,1H3/t13-,14+/m1/s1
Standard InChI Key: NAFBSCAXPHZFLQ-KGLIPLIRSA-N
Associated Targets(non-human)
Pseudomonas putida 467 Activities
Bacillus subtilis 32866 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: 328.41 | Molecular Weight (Monoisotopic): 328.1886 | AlogP: 1.64 | #Rotatable Bonds: 11 |
| Polar Surface Area: 111.13 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.55 | CX Basic pKa: | CX LogP: 1.11 | CX LogD: 0.88 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.46 | Np Likeness Score: 1.80 |
References
| 1. McMullin DR, Nsiama TK, Miller JD.. (2014) Isochromans and α-pyrones from Penicillium corylophilum., 77 (2): [PMID:24456578] [10.1021/np4005486] |
Source
Source(1):