ID: ALA2288870
Max Phase: Preclinical
Molecular Formula: C29H38O4
Molecular Weight: 450.62
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)O[C@@H]1C[C@H]2C(C)(C)CC(=O)C=C[C@]2(C)[C@H]2CC[C@]3(C)C(=CC[C@H]3c3ccoc3)[C@@]21C
Standard InChI: InChI=1S/C29H38O4/c1-18(30)33-25-15-24-26(2,3)16-20(31)9-12-28(24,5)23-10-13-27(4)21(19-11-14-32-17-19)7-8-22(27)29(23,25)6/h8-9,11-12,14,17,21,23-25H,7,10,13,15-16H2,1-6H3/t21-,23+,24-,25+,27-,28+,29-/m0/s1
Standard InChI Key: OOHAWVHDVDYZNN-YZSKNTCUSA-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: 450.62 | Molecular Weight (Monoisotopic): 450.2770 | AlogP: 6.63 | #Rotatable Bonds: 2 |
| Polar Surface Area: 56.51 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.34 | CX LogD: 5.34 |
| Aromatic Rings: 1 | Heavy Atoms: 33 | QED Weighted: 0.37 | Np Likeness Score: 3.33 |
| 1. Suresh G, Gopalakrishnan G, Wesley SD, Pradeep Singh ND, Malathi R, Rajan SS.. (2002) Insect antifeedant activity of tetranortriterpenoids from the Rutales. A perusal of structural relations., 50 (16): [PMID:12137465] [10.1021/jf025534t] |
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