| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3353030
Max Phase: Preclinical
Molecular Formula: C46H78O2
Molecular Weight: 663.13
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCCCCCCCCCCCC(=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/C46H78O2/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-44(47)48-39-30-32-45(6)38(34-39)26-27-40-42-29-28-41(46(42,7)33-31-43(40)45)37(5)25-24-36(4)35(2)3/h24-27,35-37,39,41-43H,8-23,28-34H2,1-7H3/b25-24+/t36-,37+,39-,41+,42-,43-,45-,46+/m0/s1
Standard InChI Key: ATGRMAWSMIKGDM-UCGJZQJISA-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 |
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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: 663.13 | Molecular Weight (Monoisotopic): 662.6002 | AlogP: 14.14 | #Rotatable Bonds: 21 |
| 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: 14.44 | CX LogD: 14.44 |
| Aromatic Rings: 0 | Heavy Atoms: 48 | QED Weighted: 0.07 | Np Likeness Score: 1.86 |
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):