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ID: ALA3353020
Max Phase: Preclinical
Molecular Formula: C46H76O4
Molecular Weight: 693.11
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCCCCC/C=C\CCCCCCCC(=O)O[C@H]1C2=C3CC[C@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@@]3(C)CC[C@@H]2[C@@]2(C)CC[C@H](O)C[C@@]23O[C@@H]13
Standard InChI: InChI=1S/C46H76O4/c1-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-40(48)49-42-41-38-27-26-37(35(5)25-24-34(4)33(2)3)44(38,6)30-29-39(41)45(7)31-28-36(47)32-46(45)43(42)50-46/h15-16,24-25,33-37,39,42-43,47H,8-14,17-23,26-32H2,1-7H3/b16-15-,25-24+/t34-,35+,36-,37+,39-,42-,43-,44+,45+,46-/m0/s1
Standard InChI Key: RUMWTSNHGVWHSU-HVXPJFCMSA-N
Associated Targets(Human)
Peroxisome proliferator-activated receptor alpha 9197 Activities
Peroxisome proliferator-activated receptor 137 Activities
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HepG2 196354 Activities
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Peroxisome proliferator-activated receptor gamma 15191 Activities
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Peroxisome proliferator-activated receptor delta 6293 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 693.11 | Molecular Weight (Monoisotopic): 692.5744 | AlogP: 12.25 | #Rotatable Bonds: 20 |
| Polar Surface Area: 59.06 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 12.38 | CX LogD: 12.38 |
| Aromatic Rings: 0 | Heavy Atoms: 50 | QED Weighted: 0.06 | Np Likeness Score: 2.32 |
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):