ID: ALA487404
Chembl Id: CHEMBL487404
PubChem CID: 20847524
Max Phase: Preclinical
Molecular Formula: C29H44O5
Molecular Weight: 472.67
Molecule Type: Small molecule
Associated Items:
Synonyms: Deoxoscalarin Acetate | Deoxoscalarin Acetate|CHEMBL487404
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]4C[C@H](OC(C)=O)[C@]3(C)[C@H]21
Standard InChI: InChI=1S/C29H44O5/c1-17(30)33-23-15-22-27(5)13-8-12-26(3,4)20(27)11-14-28(22,6)21-10-9-19-16-32-25(34-18(2)31)24(19)29(21,23)7/h9,20-25H,8,10-16H2,1-7H3/t20-,21-,22+,23-,24+,25-,27-,28-,29+/m0/s1
Standard InChI Key: PWZNQDXAKXXQDZ-XFQIVKISSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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: 472.67 | Molecular Weight (Monoisotopic): 472.3189 | AlogP: 6.06 | #Rotatable Bonds: 2 |
| Polar Surface Area: 61.83 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 5.02 | CX LogD: 5.02 |
| Aromatic Rings: ┄ | Heavy Atoms: 34 | QED Weighted: 0.36 | Np Likeness Score: 3.02 |
| 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] |
| 2. De Giulio A, De Rosa S, Di Vincenzo G, Zavodnik N. (1989) Terpenoids from the North Adriatic Sponge Spongia officinalis, 52 (6): [10.1021/np50066a010] |
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