ID: ALA487598
Chembl Id: CHEMBL487598
PubChem CID: 21574232
Max Phase: Preclinical
Molecular Formula: C27H40O4
Molecular Weight: 428.61
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)O[C@@H]1OCC2=CC[C@H]3[C@]4(C)CC[C@H]5C(C)(C)CCC[C@]5(C)[C@H]4CC(=O)[C@]3(C)[C@H]21
Standard InChI: InChI=1S/C27H40O4/c1-16(28)31-23-22-17(15-30-23)8-9-19-26(5)13-10-18-24(2,3)11-7-12-25(18,4)20(26)14-21(29)27(19,22)6/h8,18-20,22-23H,7,9-15H2,1-6H3/t18-,19-,20+,22+,23-,25-,26-,27+/m0/s1
Standard InChI Key: KFTWUORYIYZBGS-PTOVQJCFSA-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: 428.61 | Molecular Weight (Monoisotopic): 428.2927 | AlogP: 5.70 | #Rotatable Bonds: 1 |
| Polar Surface Area: 52.60 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 5.14 | CX LogD: 5.14 |
| Aromatic Rings: ┄ | Heavy Atoms: 31 | QED Weighted: 0.40 | Np Likeness Score: 3.01 |
| 1. Gavagnin M, Mollo E, Docimo T, Guo YW, Cimino G.. (2004) Scalarane metabolites of the nudibranch Glossodoris rufomarginata and Its dietary sponge from the South China Sea., 67 (12): [PMID:15620263] [10.1021/np040087s] |
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