ID: ALA5177165
Chembl Id: CHEMBL5177165
PubChem CID: 168276578
Max Phase: Preclinical
Molecular Formula: C26H36O8
Molecular Weight: 476.57
Associated Items:
Canonical SMILES: C=C/C(C)=C/C[C@]1(C)[C@H](C)C[C@H](O)[C@]23C(=C[C@@H](OC(C)=O)C[C@@H]12)[C@@H](OC(C)=O)O[C@H]3OC(C)=O
Standard InChI: InChI=1S/C26H36O8/c1-8-14(2)9-10-25(7)15(3)11-22(30)26-20(12-19(13-21(25)26)31-16(4)27)23(32-17(5)28)34-24(26)33-18(6)29/h8-9,12,15,19,21-24,30H,1,10-11,13H2,2-7H3/b14-9+/t15-,19-,21+,22+,23+,24-,25-,26+/m1/s1
Standard InChI Key: WJNZZTDLRUZPHL-KVHOABDXSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 476.57 | Molecular Weight (Monoisotopic): 476.2410 | AlogP: 3.59 | #Rotatable Bonds: 6 |
| 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: ┄ | CX Basic pKa: ┄ | CX LogP: 2.81 | CX LogD: 2.81 |
| Aromatic Rings: ┄ | Heavy Atoms: 34 | QED Weighted: 0.27 | Np Likeness Score: 3.54 |
| 1. Syafni N, Faleschini MT, Garifulina A, Danton O, Gupta MP, Hering S, Hamburger M.. (2022) Clerodane Diterpenes from Casearia corymbosa as Allosteric GABAA Receptor Modulators., 85 (5.0): [PMID:35475609] [10.1021/acs.jnatprod.1c00840] |
Source(1):
