ID: ALA5173230
Chembl Id: CHEMBL5173230
PubChem CID: 168272940
Max Phase: Preclinical
Molecular Formula: C27H38O8
Molecular Weight: 490.59
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(C)=O)C[C@@H]12)[C@@H](OC(C)=O)O[C@H]3OC(C)=O
Standard InChI: InChI=1S/C27H38O8/c1-9-15(2)10-11-26(7)16(3)12-23(31-8)27-21(13-20(14-22(26)27)32-17(4)28)24(33-18(5)29)35-25(27)34-19(6)30/h9-10,13,16,20,22-25H,1,11-12,14H2,2-8H3/b15-10+/t16-,20-,22+,23+,24+,25-,26-,27+/m1/s1
Standard InChI Key: OOURVAPLSNHOBV-FPGBBJPCSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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: 490.59 | Molecular Weight (Monoisotopic): 490.2567 | AlogP: 4.24 | #Rotatable Bonds: 7 |
| Polar Surface Area: 97.36 | Molecular Species: NEUTRAL | HBA: 8 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.45 | CX LogD: 3.45 |
| Aromatic Rings: ┄ | Heavy Atoms: 35 | QED Weighted: 0.23 | 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] |
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