ID: ALA514931
Chembl Id: CHEMBL514931
PubChem CID: 44584608
Max Phase: Preclinical
Molecular Formula: C26H38O8
Molecular Weight: 478.58
Molecule Type: Small molecule
Associated Items:
Synonyms: Aplyroseol 6 | aplyroseol 6|CHEMBL514931
Canonical SMILES: CCCC(=O)O[C@H]1[C@@H](OC(C)=O)[C@@]23C(CC[C@H]4C(=O)O[C@@H](O[C@H]2O)[C@H]43)[C@@]2(C)CCCC(C)(C)[C@H]12
Standard InChI: InChI=1S/C26H38O8/c1-6-8-16(28)32-18-19-24(3,4)11-7-12-25(19,5)15-10-9-14-17-22(33-21(14)29)34-23(30)26(15,17)20(18)31-13(2)27/h14-15,17-20,22-23,30H,6-12H2,1-5H3/t14-,15?,17+,18-,19+,20-,22+,23-,25-,26+/m1/s1
Standard InChI Key: KCKYJGIIASZZST-FBJQRXSASA-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: 478.58 | Molecular Weight (Monoisotopic): 478.2567 | AlogP: 3.34 | #Rotatable Bonds: 4 |
| Polar Surface Area: 108.36 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.78 | CX Basic pKa: ┄ | CX LogP: 3.51 | CX LogD: 3.51 |
| Aromatic Rings: ┄ | Heavy Atoms: 34 | QED Weighted: 0.48 | Np Likeness Score: 3.06 |
| 1. Potts BC, Faulkner DJ, Jacobs RS.. (1992) Phospholipase A2 inhibitors from marine organisms., 55 (12): [PMID:1294693] [10.1021/np50090a001] |
Source(1):
