| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5278543
Max Phase: Preclinical
Molecular Formula: C29H34O12
Molecular Weight: 574.58
Associated Items:
Representations
Canonical SMILES: C[C@@H]1C(=O)O[C@H]2[C@@H]1O[C@]13O[C@@]4(CC[C@]5(C)C(=O)[C@](C)(O)[C@@]2(O)[C@H]15)C[C@]12OC(=O)C[C@H]1OC(C)(C)[C@@H]2C[C@@H]1O[C@@]14C3=O
Standard InChI: InChI=1S/C29H34O12/c1-11-16-17(36-18(11)31)27(35)19-23(4,20(32)24(27,5)34)6-7-25-10-26-12(22(2,3)37-13(26)9-15(30)39-26)8-14-28(25,38-14)21(33)29(19,40-16)41-25/h11-14,16-17,19,34-35H,6-10H2,1-5H3/t11-,12-,13+,14-,16+,17-,19+,23-,24-,25-,26+,27-,28+,29-/m0/s1
Standard InChI Key: DCWOYRAIQOQASA-KZETWOOUSA-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: 574.58 | Molecular Weight (Monoisotopic): 574.2050 | AlogP: -0.13 | #Rotatable Bonds: 0 |
| Polar Surface Area: 167.42 | Molecular Species: NEUTRAL | HBA: 12 | HBD: 2 |
| #RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.80 | CX Basic pKa: | CX LogP: 1.20 | CX LogD: 1.20 |
| Aromatic Rings: 0 | Heavy Atoms: 41 | QED Weighted: 0.29 | Np Likeness Score: 3.58 |
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):