ID: ALA2269541
Max Phase: Preclinical
Molecular Formula: C46H76O4
Molecular Weight: 693.11
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCCCCCCCCCC(=O)OC1=CC[C@]2(C)[C@H]3CC=C4[C@@H]5CC(C)(C)CC[C@]5(C(=O)O)CC[C@@]4(C)[C@]3(C)CC[C@H]2C1(C)C
Standard InChI: InChI=1S/C46H76O4/c1-9-10-11-12-13-14-15-16-17-18-19-20-21-22-39(47)50-38-26-27-43(6)36(42(38,4)5)25-28-45(8)37(43)24-23-34-35-33-41(2,3)29-31-46(35,40(48)49)32-30-44(34,45)7/h23,26,35-37H,9-22,24-25,27-33H2,1-8H3,(H,48,49)/t35-,36-,37+,43-,44+,45+,46-/m0/s1
Standard InChI Key: FODSSCLPRCGCCO-JWALCOLQSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 693.11 | Molecular Weight (Monoisotopic): 692.5744 | AlogP: 13.39 | #Rotatable Bonds: 16 |
| Polar Surface Area: 63.60 | Molecular Species: ACID | HBA: 3 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 4.77 | CX Basic pKa: | CX LogP: 13.18 | CX LogD: 10.61 |
| Aromatic Rings: 0 | Heavy Atoms: 50 | QED Weighted: 0.10 | Np Likeness Score: 2.19 |
| 1. Fatope MO, Adoum OA, Takeda Y.. (2000) C(18) acetylenic fatty acids of Ximenia americana with potential pesticidal activity., 48 (5): [PMID:10820107] [10.1021/jf990550k] |
Source(1):
