| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5266211
Max Phase: Preclinical
Molecular Formula: C30H50O6
Molecular Weight: 506.72
Associated Items:
Representations
Canonical SMILES: CC(C)C(O)(CO)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@H](C(=O)O)[C@@H](O)C[C@H](O)[C@@]45C[C@@]35CC[C@]12C
Standard InChI: InChI=1S/C30H50O6/c1-17(2)29(36,16-31)11-8-18(3)19-9-10-27(5)22-7-6-20-24(25(34)35)21(32)14-23(33)30(20)15-28(22,30)13-12-26(19,27)4/h17-24,31-33,36H,6-16H2,1-5H3,(H,34,35)/t18-,19-,20+,21+,22+,23+,24+,26-,27+,28+,29?,30-/m1/s1
Standard InChI Key: WREYLHLWLBFMSW-IGVBWNOASA-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: 506.72 | Molecular Weight (Monoisotopic): 506.3607 | AlogP: 4.23 | #Rotatable Bonds: 7 |
| Polar Surface Area: 118.22 | Molecular Species: ACID | HBA: 5 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.47 | CX Basic pKa: | CX LogP: 3.21 | CX LogD: 0.38 |
| Aromatic Rings: 0 | Heavy Atoms: 36 | QED Weighted: 0.35 | 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):