| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5285799
Max Phase: Preclinical
Molecular Formula: C29H36O12
Molecular Weight: 576.60
Associated Items:
Representations
Canonical SMILES: C[C@H]1C(=O)O[C@@H]2[C@H]1O[C@@]13O[C@]4(CC[C@@]5(C)C(=O)[C@@](C)(O)[C@]2(O)[C@@H]15)C[C@@]12OC(=O)C[C@@H]1OC(C)(C)[C@H]2C[C@@H](O)[C@@H]4C3=O
Standard InChI: InChI=1S/C29H36O12/c1-11-17-19(37-20(11)33)28(36)21-24(4,22(34)25(28,5)35)6-7-26-10-27-13(23(2,3)38-14(27)9-15(31)39-27)8-12(30)16(26)18(32)29(21,40-17)41-26/h11-14,16-17,19,21,30,35-36H,6-10H2,1-5H3/t11-,12-,13-,14+,16-,17+,19-,21+,24-,25-,26-,27+,28-,29+/m1/s1
Standard InChI Key: GMAMWSYYSPPHAF-FDWDYJCWSA-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: 576.60 | Molecular Weight (Monoisotopic): 576.2207 | AlogP: -0.29 | #Rotatable Bonds: 0 |
| Polar Surface Area: 175.12 | Molecular Species: NEUTRAL | HBA: 12 | HBD: 3 |
| #RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.80 | CX Basic pKa: | CX LogP: 0.63 | CX LogD: 0.63 |
| Aromatic Rings: 0 | Heavy Atoms: 41 | QED Weighted: 0.32 | Np Likeness Score: 3.68 |
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):