| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5285421
Max Phase: Preclinical
Molecular Formula: C29H36O10
Molecular Weight: 544.60
Associated Items:
Representations
Canonical SMILES: C[C@@H]1C(=O)[C@]2(C)CC[C@@]34C[C@@]56OC(=O)C[C@@H]5OC(C)(C)[C@H]6C[C@@H](O)[C@@H]3C(=O)[C@]3(O[C@@H]5[C@@H](OC(=O)[C@@H]5C)[C@H]1[C@@H]32)O4
Standard InChI: InChI=1S/C29H36O10/c1-11-17-20-19(12(2)24(34)35-20)38-29-21(17)26(5,22(11)32)6-7-27(39-29)10-28-14(8-13(30)18(27)23(29)33)25(3,4)36-15(28)9-16(31)37-28/h11-15,17-21,30H,6-10H2,1-5H3/t11-,12+,13+,14+,15-,17-,18+,19-,20-,21+,26+,27+,28-,29+/m0/s1
Standard InChI Key: CWFGQJNQESAHDH-MPKPXNKCSA-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: 544.60 | Molecular Weight (Monoisotopic): 544.2308 | AlogP: 1.48 | #Rotatable Bonds: 0 |
| Polar Surface Area: 134.66 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.12 | CX LogD: 2.12 |
| Aromatic Rings: 0 | Heavy Atoms: 39 | QED Weighted: 0.45 | Np Likeness Score: 3.64 |
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):