ID: ALA5187147
Chembl Id: CHEMBL5187147
PubChem CID: 168279927
Max Phase: Preclinical
Molecular Formula: C28H38O9
Molecular Weight: 518.60
Associated Items:
Canonical SMILES: C=C/C(C)=C/C[C@]1(C)[C@H](C)C[C@H](OC(C)=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/C28H38O9/c1-9-15(2)10-11-27(8)16(3)12-24(34-18(5)30)28-22(13-21(14-23(27)28)33-17(4)29)25(35-19(6)31)37-26(28)36-20(7)32/h9-10,13,16,21,23-26H,1,11-12,14H2,2-8H3/b15-10+/t16-,21-,23+,24+,25+,26-,27-,28+/m1/s1
Standard InChI Key: AWLZBLWSYIXLDD-NOXGNXOMSA-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: 518.60 | Molecular Weight (Monoisotopic): 518.2516 | AlogP: 4.16 | #Rotatable Bonds: 7 |
| Polar Surface Area: 114.43 | Molecular Species: NEUTRAL | HBA: 9 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.25 | CX LogD: 3.25 |
| Aromatic Rings: ┄ | Heavy Atoms: 37 | QED Weighted: 0.21 | Np Likeness Score: 3.26 |
| 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):
