ID: ALA4452020
Chembl Id: CHEMBL4452020
PubChem CID: 155522167
Max Phase: Preclinical
Molecular Formula: C17H26O3
Molecular Weight: 278.39
Molecule Type: Unknown
Associated Items:
Canonical SMILES: C=C(C)C(CCC(C)=O)C[C@@H]1O[C@@]1(C)C/C=C/C(C)=O
Standard InChI: InChI=1S/C17H26O3/c1-12(2)15(9-8-14(4)19)11-16-17(5,20-16)10-6-7-13(3)18/h6-7,15-16H,1,8-11H2,2-5H3/b7-6+/t15?,16-,17-/m0/s1
Standard InChI Key: MLJVGWGTAHISFU-PEFACAGHSA-N
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 278.39 | Molecular Weight (Monoisotopic): 278.1882 | AlogP: 3.63 | #Rotatable Bonds: 9 |
| Polar Surface Area: 46.67 | Molecular Species: NEUTRAL | HBA: 3 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.02 | CX LogD: 3.02 |
| Aromatic Rings: ┄ | Heavy Atoms: 20 | QED Weighted: 0.37 | Np Likeness Score: 2.57 |
| 1. Huang CY, Tseng YJ, Chokkalingam U, Hwang TL, Hsu CH, Dai CF, Sung PJ, Sheu JH.. (2016) Bioactive Isoprenoid-Derived Natural Products from a Dongsha Atoll Soft Coral Sinularia erecta., 79 (5): [PMID:27142697] [10.1021/acs.jnatprod.5b01142] |
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