| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA19525
Max Phase: Preclinical
Molecular Formula: C32H50O6
Molecular Weight: 530.75
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)O[C@@H]1C[C@@]2(C)C(CC[C@]3(C)C2CC=C2C4[C@@H](C)[C@H](C)CC[C@]4(C(=O)O)CC[C@]23C)[C@](C)(CO)[C@H]1O
Standard InChI: InChI=1S/C32H50O6/c1-18-10-13-32(27(36)37)15-14-30(6)21(25(32)19(18)2)8-9-24-28(4)16-22(38-20(3)34)26(35)29(5,17-33)23(28)11-12-31(24,30)7/h8,18-19,22-26,33,35H,9-17H2,1-7H3,(H,36,37)/t18-,19+,22-,23?,24?,25?,26+,28+,29+,30-,31-,32+/m1/s1
Standard InChI Key: YNWZQUOHFYSDGT-ZEYFEMGKSA-N
Associated Targets(non-human)
B103 cell line 42 Activities
Molecule Features
| Natural Product: Yes | 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: 530.75 | Molecular Weight (Monoisotopic): 530.3607 | AlogP: 5.60 | #Rotatable Bonds: 3 |
| Polar Surface Area: 104.06 | Molecular Species: ACID | HBA: 5 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.74 | CX Basic pKa: | CX LogP: 4.67 | CX LogD: 2.06 |
| Aromatic Rings: 0 | Heavy Atoms: 38 | QED Weighted: 0.32 | Np Likeness Score: 3.28 |
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):