ID: ALA5200186
Chembl Id: CHEMBL5200186
PubChem CID: 168290734
Max Phase: Preclinical
Molecular Formula: C28H40O8
Molecular Weight: 504.62
Associated Items:
Canonical SMILES: C=C/C(C)=C/C[C@]1(C)[C@H](C)C[C@H](OC)[C@]23C(=C[C@H](OC(=O)CC)C[C@@H]12)[C@@H](OC(C)=O)O[C@H]3OC(C)=O
Standard InChI: InChI=1S/C28H40O8/c1-9-16(3)11-12-27(7)17(4)13-23(32-8)28-21(14-20(15-22(27)28)35-24(31)10-2)25(33-18(5)29)36-26(28)34-19(6)30/h9,11,14,17,20,22-23,25-26H,1,10,12-13,15H2,2-8H3/b16-11+/t17-,20+,22+,23+,25+,26-,27-,28+/m1/s1
Standard InChI Key: NJDKGGUVVOFLGX-KOTYIYQSSA-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: 504.62 | Molecular Weight (Monoisotopic): 504.2723 | AlogP: 4.63 | #Rotatable Bonds: 8 |
| Polar Surface Area: 97.36 | Molecular Species: NEUTRAL | HBA: 8 | HBD: ┄ |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 4.16 | CX LogD: 4.16 |
| Aromatic Rings: ┄ | Heavy Atoms: 36 | QED Weighted: 0.20 | Np Likeness Score: 3.48 |
| 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):
