| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4878915
Max Phase: Preclinical
Molecular Formula: C28H44O5
Molecular Weight: 460.66
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C[C@]12CC[C@H]3[C@]4(C)CCC[C@@](C)(C(=O)O)[C@H]4CC[C@@]3(C1)[C@H](COC(=O)C1CCCCC1)[C@H]2O
Standard InChI: InChI=1S/C28H44O5/c1-25-14-10-21-26(2)12-7-13-27(3,24(31)32)20(26)11-15-28(21,17-25)19(22(25)29)16-33-23(30)18-8-5-4-6-9-18/h18-22,29H,4-17H2,1-3H3,(H,31,32)/t19-,20+,21+,22-,25+,26-,27-,28-/m1/s1
Standard InChI Key: SVFRYSSDVVRGGM-XQKUADHBSA-N
Associated Targets(non-human)
Danio rerio 3092 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 460.66 | Molecular Weight (Monoisotopic): 460.3189 | AlogP: 5.58 | #Rotatable Bonds: 4 |
| Polar Surface Area: 83.83 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.58 | CX Basic pKa: | CX LogP: 5.46 | CX LogD: 2.72 |
| Aromatic Rings: 0 | Heavy Atoms: 33 | QED Weighted: 0.53 | Np Likeness Score: 1.79 |
References
| 1. Zhang H, Liu B, Xu G, Xu C, Ou E, Liu J, Sun X, Zhao Y.. (2021) Synthesis and in vivo screening of isosteviol derivatives as new cardioprotective agents., 219 [PMID:33862515] [10.1016/j.ejmech.2021.113396] |
Source
Source(1):