| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5220021
Max Phase: Preclinical
Molecular Formula: C38H49BrO6
Molecular Weight: 681.71
Associated Items:
Representations
Canonical SMILES: COc1cc(Br)c(/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)cc1O
Standard InChI: InChI=1S/C38H49BrO6/c1-33(2)29-9-10-38(7)30(36(29,5)19-22(31(33)42)15-21-16-26(40)28(45-8)18-25(21)39)27(41)17-23-24-20-35(4,32(43)44)12-11-34(24,3)13-14-37(23,38)6/h15-18,24,29-30,40H,9-14,19-20H2,1-8H3,(H,43,44)/b22-15+/t24-,29-,30+,34+,35-,36-,37+,38+/m0/s1
Standard InChI Key: MMGZVUXCFDZLMC-LTDXNYINSA-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: 681.71 | Molecular Weight (Monoisotopic): 680.2713 | AlogP: 8.79 | #Rotatable Bonds: 3 |
| 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: 4.44 | CX Basic pKa: | CX LogP: 8.96 | CX LogD: 6.10 |
| Aromatic Rings: 1 | Heavy Atoms: 45 | QED Weighted: 0.31 | Np Likeness Score: 2.20 |
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):