ID: ALA5182726
Chembl Id: CHEMBL5182726
PubChem CID: 168278439
Max Phase: Preclinical
Molecular Formula: C28H38O8
Molecular Weight: 502.60
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(=O)C(=C)C)C[C@@H]12)[C@@H](OC(C)=O)O[C@H]3OC(C)=O
Standard InChI: InChI=1S/C28H38O8/c1-9-16(4)10-11-27(8)17(5)12-23(31)28-21(13-20(14-22(27)28)35-24(32)15(2)3)25(33-18(6)29)36-26(28)34-19(7)30/h9-10,13,17,20,22-23,25-26,31H,1-2,11-12,14H2,3-8H3/b16-10+/t17-,20+,22+,23+,25+,26-,27-,28+/m1/s1
Standard InChI Key: DPKVZDSFXSRQDU-ZDISHMLJSA-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: 502.60 | Molecular Weight (Monoisotopic): 502.2567 | AlogP: 4.15 | #Rotatable Bonds: 7 |
| Polar Surface Area: 108.36 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 4.20 | CX LogD: 4.20 |
| Aromatic Rings: ┄ | Heavy Atoms: 36 | QED Weighted: 0.18 | Np Likeness Score: 3.47 |
| 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):
