ID: ALA517823
Chembl Id: CHEMBL517823
PubChem CID: 44584708
Max Phase: Preclinical
Molecular Formula: C24H36O6
Molecular Weight: 420.55
Molecule Type: Small molecule
Associated Items:
Synonyms: Aplyroseol 1 | aplyroseol 1|CHEMBL517823
Canonical SMILES: CCCC(=O)O[C@@H]1C[C@H]2C(C)(C)CCC[C@]2(C)C2CC[C@H]3C(=O)O[C@H]4O[C@@H](O)[C@]21[C@H]43
Standard InChI: InChI=1S/C24H36O6/c1-5-7-17(25)28-16-12-15-22(2,3)10-6-11-23(15,4)14-9-8-13-18-20(29-19(13)26)30-21(27)24(14,16)18/h13-16,18,20-21,27H,5-12H2,1-4H3/t13-,14?,15+,16-,18+,20+,21-,23-,24-/m1/s1
Standard InChI Key: VDGDSNQYFYXHGB-UMHJJXCQSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| 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: 420.55 | Molecular Weight (Monoisotopic): 420.2512 | AlogP: 3.79 | #Rotatable Bonds: 3 |
| Polar Surface Area: 82.06 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.79 | CX Basic pKa: ┄ | CX LogP: 4.06 | CX LogD: 4.06 |
| Aromatic Rings: ┄ | Heavy Atoms: 30 | QED Weighted: 0.70 | Np Likeness Score: 2.99 |
| 1. Potts BC, Faulkner DJ, Jacobs RS.. (1992) Phospholipase A2 inhibitors from marine organisms., 55 (12): [PMID:1294693] [10.1021/np50090a001] |
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