| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5265770
Max Phase: Preclinical
Molecular Formula: C30H48O6
Molecular Weight: 504.71
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)(CO)[C@@H]5CC[C@]43C)[C@H]2[C@@H]1O
Standard InChI: InChI=1S/C30H48O6/c1-25(2)11-13-30(24(35)36)14-12-28(5)17(21(30)23(25)34)7-8-20-26(3)15-18(32)22(33)27(4,16-31)19(26)9-10-29(20,28)6/h7-8,17-23,31-34H,9-16H2,1-6H3,(H,35,36)/t17-,18-,19-,20-,21+,22+,23+,26+,27+,28-,29-,30+/m1/s1
Standard InChI Key: WCVXDPTYIBZQOC-NGXGYMATSA-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: 504.71 | Molecular Weight (Monoisotopic): 504.3451 | AlogP: 4.00 | #Rotatable Bonds: 2 |
| 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: 4.65 | CX Basic pKa: | CX LogP: 3.13 | CX LogD: 0.44 |
| Aromatic Rings: 0 | Heavy Atoms: 36 | QED Weighted: 0.36 | Np Likeness Score: 2.95 |
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):