| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5288439
Max Phase: Preclinical
Molecular Formula: C30H48O5
Molecular Weight: 488.71
Associated Items:
Representations
Canonical SMILES: CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](C=C[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)C(C)(C)[C@@H]5CC[C@]43C)[C@H]2[C@@H]1O
Standard InChI: InChI=1S/C30H48O5/c1-25(2)12-14-30(24(34)35)15-13-28(6)17(21(30)23(25)33)8-9-20-27(5)16-18(31)22(32)26(3,4)19(27)10-11-29(20,28)7/h8-9,17-23,31-33H,10-16H2,1-7H3,(H,34,35)/t17-,18-,19+,20-,21+,22+,23+,27+,28-,29-,30+/m1/s1
Standard InChI Key: SCPREOYLSXMNTR-GPLHVZQBSA-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: 488.71 | Molecular Weight (Monoisotopic): 488.3502 | AlogP: 5.03 | #Rotatable Bonds: 1 |
| Polar Surface Area: 97.99 | Molecular Species: ACID | HBA: 4 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.65 | CX Basic pKa: | CX LogP: 4.41 | CX LogD: 1.72 |
| Aromatic Rings: 0 | Heavy Atoms: 35 | QED Weighted: 0.39 | Np Likeness Score: 2.93 |
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):