| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5278445
Max Phase: Preclinical
Molecular Formula: C31H46O6
Molecular Weight: 514.70
Associated Items:
Representations
Canonical SMILES: C=C(C)C(=O)CC[C@@H](C=O)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)(C(=O)OC)[C@@H](O)C[C@H](O)[C@@]45C[C@@]35CC[C@]12C
Standard InChI: InChI=1S/C31H46O6/c1-18(2)21(33)8-7-19(16-32)20-11-12-28(4)22-9-10-23-29(5,26(36)37-6)24(34)15-25(35)31(23)17-30(22,31)14-13-27(20,28)3/h16,19-20,22-25,34-35H,1,7-15,17H2,2-6H3/t19-,20+,22-,23-,24-,25-,27+,28-,29-,30-,31+/m0/s1
Standard InChI Key: NGBSMGBGLBXIAG-WWBLYMFLSA-N
Associated Targets(non-human)
Hepatocyte 1455 Activities
Molecule Features
| Natural Product: Yes | 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: 514.70 | Molecular Weight (Monoisotopic): 514.3294 | AlogP: 4.65 | #Rotatable Bonds: 7 |
| Polar Surface Area: 100.90 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.75 | CX LogD: 3.75 |
| Aromatic Rings: 0 | Heavy Atoms: 37 | QED Weighted: 0.29 | Np Likeness Score: 3.14 |
References
| 1. Xu GB, Xiao YH, Zhang QY, Zhou M, Liao SG.. (2018) Hepatoprotective natural triterpenoids., 145 [PMID:29353722] [10.1016/j.ejmech.2018.01.011] |
Source
Source(1):