| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA276298
Max Phase: Preclinical
Molecular Formula: C31H50O5
Molecular Weight: 502.74
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)[C@]12CC[C@@H](C)[C@H](C)C1C1=CCC3[C@@]4(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)C4CC[C@@]3(C)[C@]1(C)CC2
Standard InChI: InChI=1S/C31H50O5/c1-18-10-13-31(26(35)36-7)15-14-29(5)20(24(31)19(18)2)8-9-23-27(3)16-21(33)25(34)28(4,17-32)22(27)11-12-30(23,29)6/h8,18-19,21-25,32-34H,9-17H2,1-7H3/t18-,19+,21-,22?,23?,24?,25+,27+,28+,29-,30-,31+/m1/s1
Standard InChI Key: PTVQHIGQUFDPIQ-OJFQKVMMSA-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: 502.74 | Molecular Weight (Monoisotopic): 502.3658 | AlogP: 5.12 | #Rotatable Bonds: 2 |
| Polar Surface Area: 86.99 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.55 | CX Basic pKa: | CX LogP: 4.37 | CX LogD: 4.37 |
| Aromatic Rings: 0 | Heavy Atoms: 36 | QED Weighted: 0.36 | Np Likeness Score: 3.19 |
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):