| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4877903
Max Phase: Preclinical
Molecular Formula: C28H40O6S
Molecular Weight: 504.69
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cc1ccc(S(=O)(=O)OC[C@@H]2[C@@H](O)[C@@]3(C)CC[C@H]4[C@]5(C)CCC[C@@](C)(C(=O)O)[C@H]5CC[C@@]24C3)cc1
Standard InChI: InChI=1S/C28H40O6S/c1-18-6-8-19(9-7-18)35(32,33)34-16-20-23(29)25(2)14-10-22-26(3)12-5-13-27(4,24(30)31)21(26)11-15-28(20,22)17-25/h6-9,20-23,29H,5,10-17H2,1-4H3,(H,30,31)/t20-,21+,22+,23-,25+,26-,27-,28-/m1/s1
Standard InChI Key: FTIHLUMNFDAVTQ-JVDMJLNVSA-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: 504.69 | Molecular Weight (Monoisotopic): 504.2546 | AlogP: 5.17 | #Rotatable Bonds: 5 |
| Polar Surface Area: 100.90 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.36 | CX Basic pKa: | CX LogP: 5.47 | CX LogD: 2.56 |
| Aromatic Rings: 1 | Heavy Atoms: 35 | QED Weighted: 0.54 | Np Likeness Score: 1.43 |
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):