| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3353029
Max Phase: Preclinical
Molecular Formula: C44H74O2
Molecular Weight: 635.07
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC=C3[C@@H]4CC[C@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@@]4(C)CC[C@@H]32)C1
Standard InChI: InChI=1S/C44H74O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-42(45)46-37-28-30-43(6)36(32-37)24-25-38-40-27-26-39(44(40,7)31-29-41(38)43)35(5)23-22-34(4)33(2)3/h22-25,33-35,37,39-41H,8-21,26-32H2,1-7H3/b23-22+/t34-,35+,37-,39+,40-,41-,43-,44+/m0/s1
Standard InChI Key: OJDWINNMESMCGK-NXCSPJMSSA-N
Associated Targets(Human)
Peroxisome proliferator-activated receptor 137 Activities
HepG2 196354 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 635.07 | Molecular Weight (Monoisotopic): 634.5689 | AlogP: 13.36 | #Rotatable Bonds: 19 |
| Polar Surface Area: 26.30 | Molecular Species: | HBA: 2 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 13.55 | CX LogD: 13.55 |
| Aromatic Rings: 0 | Heavy Atoms: 46 | QED Weighted: 0.08 | Np Likeness Score: 1.94 |
References
| 1. Li W, Zhou W, Song SB, Shim SH, Kim YH.. (2014) Sterol fatty acid esters from the mushroom Hericium erinaceum and their PPAR transactivational effects., 77 (12): [PMID:25437304] [10.1021/np500234f] |
Source
Source(1):