ID: ALA466560
Chembl Id: CHEMBL466560
PubChem CID: 24878744
Max Phase: Preclinical
Molecular Formula: C24H34O5
Molecular Weight: 402.53
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)OC[C@@]1(C)CCC[C@]2(COC(C)=O)[C@H]3CCc4cocc4[C@]3(C)CC[C@@H]12
Standard InChI: InChI=1S/C24H34O5/c1-16(25)28-14-22(3)9-5-10-24(15-29-17(2)26)20(22)8-11-23(4)19-13-27-12-18(19)6-7-21(23)24/h12-13,20-21H,5-11,14-15H2,1-4H3/t20-,21-,22+,23-,24+/m0/s1
Standard InChI Key: JBMZWHIPLKEEMI-OSFFKXSWSA-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: 402.53 | Molecular Weight (Monoisotopic): 402.2406 | AlogP: 4.81 | #Rotatable Bonds: 4 |
| Polar Surface Area: 65.74 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 4.07 | CX LogD: 4.07 |
| Aromatic Rings: 1 | Heavy Atoms: 29 | QED Weighted: 0.68 | Np Likeness Score: 2.63 |
| 1. Carroll AR, Lamb J, Moni R, Hooper JN, Quinn RJ.. (2008) Spongian diterpenes with thyrotropin releasing hormone receptor 2 binding affinity from Spongia sp., 71 (5): [PMID:18407692] [10.1021/np070658r] |
Source(1):
