| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA19761
Max Phase: Preclinical
Molecular Formula: C33H52O5
Molecular Weight: 528.77
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)C(=CCC4[C@@]5(C)C[C@@H](O)[C@@H]6OC(C)(C)OC[C@@]6(C)C5CC[C@]43C)C2[C@H]1C
Standard InChI: InChI=1S/C33H52O5/c1-19-11-14-33(27(35)36)16-15-31(7)21(25(33)20(19)2)9-10-24-29(5)17-22(34)26-30(6,18-37-28(3,4)38-26)23(29)12-13-32(24,31)8/h9,19-20,22-26,34H,10-18H2,1-8H3,(H,35,36)/t19-,20+,22-,23?,24?,25?,26+,29+,30+,31-,32-,33+/m1/s1
Standard InChI Key: JKCISELWSCCJOL-OULHTORJSA-N
Associated Targets(non-human)
B103 cell line 42 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 528.77 | Molecular Weight (Monoisotopic): 528.3815 | AlogP: 6.83 | #Rotatable Bonds: 1 |
| Polar Surface Area: 75.99 | Molecular Species: ACID | HBA: 4 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.74 | CX Basic pKa: | CX LogP: 5.93 | CX LogD: 3.33 |
| Aromatic Rings: 0 | Heavy Atoms: 38 | QED Weighted: 0.36 | Np Likeness Score: 2.98 |
References
| 1. Jew SS, Yoo CH, Lim DY, Kim H, Mook-Jung I, Jung MW, Choi H, Jung YH, Kim H, Park HG.. (2000) Structure-activity relationship study of asiatic acid derivatives against beta amyloid (A beta)-induced neurotoxicity., 10 (2): [PMID:10673093] [10.1016/s0960-894x(99)00658-7] |
Source
Source(1):