| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4550178
Max Phase: Preclinical
Molecular Formula: C13H22O3
Molecular Weight: 226.32
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCC[C@@]1(O)C(C)=C(C)C(=O)[C@H]1CO
Standard InChI: InChI=1S/C13H22O3/c1-4-5-6-7-13(16)10(3)9(2)12(15)11(13)8-14/h11,14,16H,4-8H2,1-3H3/t11-,13-/m1/s1
Standard InChI Key: WMLUUEQUFVFBGR-DGCLKSJQSA-N
Associated Targets(Human)
CEM-SS 2428 Activities
Associated Targets(non-human)
Human immunodeficiency virus 1 70413 Activities
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Peritoneal macrophage 1554 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: 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 |
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Properties
| Molecular Weight: 226.32 | Molecular Weight (Monoisotopic): 226.1569 | AlogP: 1.83 | #Rotatable Bonds: 5 |
| Polar Surface Area: 57.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.68 | CX Basic pKa: | CX LogP: 2.00 | CX LogD: 2.00 |
| Aromatic Rings: 0 | Heavy Atoms: 16 | QED Weighted: 0.70 | Np Likeness Score: 1.60 |
References
| 1. Yuan W, Cheng S, Fu W, Zhao M, Li X, Cai Y, Dong J, Huang K, Gustafson KR, Yan P.. (2016) Structurally Diverse Metabolites from the Soft Coral Sinularia verruca Collected in the South China Sea., 79 (4): [PMID:27010413] [10.1021/acs.jnatprod.6b00031] |
Source
Source(1):