| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5280514
Max Phase: Preclinical
Molecular Formula: C36H58O9
Molecular Weight: 634.85
Associated Items:
Representations
Canonical SMILES: C=C(C)[C@@H]1CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
Standard InChI: InChI=1S/C36H58O9/c1-18(2)19-10-13-36(31(43)45-30-28(41)27(40)26(39)22(17-37)44-30)15-14-34(6)20(25(19)36)8-9-24-33(5)16-21(38)29(42)32(3,4)23(33)11-12-35(24,34)7/h19-30,37-42H,1,8-17H2,2-7H3/t19-,20+,21+,22+,23-,24+,25+,26+,27-,28+,29-,30-,33-,34+,35+,36-/m0/s1
Standard InChI Key: LUAXWZJDIUNFBT-JWMTXAQTSA-N
Associated Targets(non-human)
Hepatocyte 1455 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: 634.85 | Molecular Weight (Monoisotopic): 634.4081 | AlogP: 3.32 | #Rotatable Bonds: 4 |
| Polar Surface Area: 156.91 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 6 |
| #RO5 Violations: 2 | HBA (Lipinski): 9 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.18 | CX Basic pKa: | CX LogP: 3.30 | CX LogD: 3.30 |
| Aromatic Rings: 0 | Heavy Atoms: 45 | QED Weighted: 0.20 | Np Likeness Score: 2.96 |
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):