| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA485759
Max Phase: Preclinical
Molecular Formula: C13H22O3
Molecular Weight: 226.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(O)C(C)CCCCC[C@H]1C=CC(=O)O1
Standard InChI: InChI=1S/C13H22O3/c1-10(11(2)14)6-4-3-5-7-12-8-9-13(15)16-12/h8-12,14H,3-7H2,1-2H3/t10?,11?,12-/m0/s1
Standard InChI Key: AEPMKZIOUKHDOO-MCIGGMRASA-N
Associated Targets(non-human)
Streptomyces viridochromogenes 58 Activities
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: 226.32 | Molecular Weight (Monoisotopic): 226.1569 | AlogP: 2.44 | #Rotatable Bonds: 7 |
| Polar Surface Area: 46.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.57 | CX Basic pKa: | CX LogP: 3.04 | CX LogD: 3.04 |
| Aromatic Rings: 0 | Heavy Atoms: 16 | QED Weighted: 0.54 | Np Likeness Score: 2.71 |
References
| 1. Mukku VJ, Speitling M, Laatsch H, Helmke E.. (2000) New butenolides from two marine streptomycetes., 63 (11): [PMID:11087613] [10.1021/np0001676] |
| 2. Mukku VJ, Speitling M, Laatsch H, Helmke E.. (2000) New butenolides from two marine streptomycetes., 63 (11): [PMID:11087613] [10.1021/np0001676] |
Source
Source(1):