| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5220829
Max Phase: Preclinical
Molecular Formula: C39H52O5
Molecular Weight: 600.84
Associated Items:
Representations
Canonical SMILES: CCOc1cccc(/C=C2\C[C@]3(C)[C@H]4C(=O)C=C5[C@@H]6C[C@@](C)(C(=O)O)CC[C@]6(C)CC[C@@]5(C)[C@]4(C)CC[C@H]3C(C)(C)C2=O)c1
Standard InChI: InChI=1S/C39H52O5/c1-9-44-26-12-10-11-24(20-26)19-25-22-37(6)30(34(2,3)32(25)41)13-14-39(8)31(37)29(40)21-27-28-23-36(5,33(42)43)16-15-35(28,4)17-18-38(27,39)7/h10-12,19-21,28,30-31H,9,13-18,22-23H2,1-8H3,(H,42,43)/b25-19+/t28-,30-,31+,35+,36-,37-,38+,39+/m0/s1
Standard InChI Key: AZUSUGDWIILMMI-CPZRFCMXSA-N
Associated Targets(Human)
NHDF 1164 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 600.84 | Molecular Weight (Monoisotopic): 600.3815 | AlogP: 8.71 | #Rotatable Bonds: 4 |
| Polar Surface Area: 80.67 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.44 | CX Basic pKa: | CX LogP: 8.85 | CX LogD: 5.99 |
| Aromatic Rings: 1 | Heavy Atoms: 44 | QED Weighted: 0.35 | Np Likeness Score: 1.94 |
References
| 1. Kumar A, Archo S, Singh CP, Naikoo SH, Singh B, Kaur S, Tasduq SA.. (2022) Photoprotective effect of 18β-glycyrrhetinic acid derivatives against ultra violet (UV)-B-Induced skin aging., 76 [PMID:36167293] [10.1016/j.bmcl.2022.128984] |
Source
Source(1):