ID: ALA5286194
Chembl Id: CHEMBL5286194
Max Phase: Preclinical
Molecular Formula: C22H32O3
Molecular Weight: 344.50
Associated Items:
Canonical SMILES: CC(=O)[C@H]1CC[C@H]2C3=CC(=O)[C@@]4(C)C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Standard InChI: InChI=1S/C22H32O3/c1-13(23)16-5-6-17-15-11-19(25)22(4)12-14(24)7-10-21(22,3)18(15)8-9-20(16,17)2/h11,14,16-18,24H,5-10,12H2,1-4H3/t14-,16-,17+,18+,20-,21-,22-/m1/s1
Standard InChI Key: SFDLTPVAJIIMRO-MINJWGHFSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 344.50 | Molecular Weight (Monoisotopic): 344.2351 | AlogP: 4.08 | #Rotatable Bonds: 1 |
| Polar Surface Area: 54.37 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.57 | CX LogD: 3.57 |
| Aromatic Rings: 0 | Heavy Atoms: 25 | QED Weighted: 0.78 | Np Likeness Score: 2.85 |
| 1. Yi M, Lin S, Zhang B, Jin H, Ding L.. (2020) Antiviral potential of natural products from marine microbes., 207 [PMID:32937282] [10.1016/j.ejmech.2020.112790] |
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