| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5272789
Max Phase: Preclinical
Molecular Formula: C30H48O5
Molecular Weight: 488.71
Associated Items:
Representations
Canonical SMILES: C=C(C)[C@H](O)CC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4[C@](C)(C(=O)O)[C@@H](O)C[C@H](O)[C@@]45C[C@@]35CC[C@]12C
Standard InChI: InChI=1S/C30H48O5/c1-17(2)20(31)8-7-18(3)19-11-12-27(5)21-9-10-22-28(6,25(34)35)23(32)15-24(33)30(22)16-29(21,30)14-13-26(19,27)4/h18-24,31-33H,1,7-16H2,2-6H3,(H,34,35)/t18-,19-,20-,21+,22+,23+,24+,26-,27+,28+,29+,30-/m1/s1
Standard InChI Key: ANUPVXRMSNOEBS-XJLZVQPFSA-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: 5.18 | #Rotatable Bonds: 6 |
| 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: 4.46 | CX Basic pKa: | CX LogP: 4.26 | CX LogD: 1.42 |
| Aromatic Rings: 0 | Heavy Atoms: 35 | QED Weighted: 0.39 | Np Likeness Score: 3.41 |
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):