| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5286887
Max Phase: Preclinical
Molecular Formula: C36H58O10
Molecular Weight: 650.85
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)(CO)[C@@H]5CC[C@]43C)[C@@H]12
Standard InChI: InChI=1S/C36H58O10/c1-18(2)19-9-12-36(31(44)46-30-28(42)27(41)26(40)22(16-37)45-30)14-13-34(5)20(25(19)36)7-8-24-32(3)15-21(39)29(43)33(4,17-38)23(32)10-11-35(24,34)6/h19-30,37-43H,1,7-17H2,2-6H3/t19-,20+,21+,22+,23+,24+,25+,26+,27-,28+,29-,30-,32-,33+,34+,35+,36-/m0/s1
Standard InChI Key: OMKNNTYEAFNBIC-VHIOSUCLSA-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: 650.85 | Molecular Weight (Monoisotopic): 650.4030 | AlogP: 2.29 | #Rotatable Bonds: 5 |
| Polar Surface Area: 177.14 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 7 |
| #RO5 Violations: 2 | HBA (Lipinski): 10 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.18 | CX Basic pKa: | CX LogP: 2.02 | CX LogD: 2.02 |
| Aromatic Rings: 0 | Heavy Atoms: 46 | QED Weighted: 0.17 | 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):