| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5277227
Max Phase: Preclinical
Molecular Formula: C30H37NO4
Molecular Weight: 475.63
Associated Items:
Representations
Canonical SMILES: CC1=C[C@]2(C=C([C@H]3CC[C@@]4(C)[C@@H]5CC[C@H]6C(C)(C)C(=O)C=C[C@]67C[C@]57CC[C@]34C)C(=O)N2)OC1=O
Standard InChI: InChI=1S/C30H37NO4/c1-17-14-30(35-24(17)34)15-18(23(33)31-30)19-8-10-27(5)21-7-6-20-25(2,3)22(32)9-11-28(20)16-29(21,28)13-12-26(19,27)4/h9,11,14-15,19-21H,6-8,10,12-13,16H2,1-5H3,(H,31,33)/t19-,20+,21+,26-,27+,28+,29-,30-/m1/s1
Standard InChI Key: LCURYGQDSSFHMK-QILXETSESA-N
Associated Targets(non-human)
Hepatocyte 2621 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: 475.63 | Molecular Weight (Monoisotopic): 475.2723 | AlogP: 5.03 | #Rotatable Bonds: 1 |
| Polar Surface Area: 72.47 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.62 | CX Basic pKa: 0.04 | CX LogP: 5.66 | CX LogD: 5.66 |
| Aromatic Rings: 0 | Heavy Atoms: 35 | QED Weighted: 0.54 | Np Likeness Score: 2.70 |
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):