ID: ALA2288874
Max Phase: Preclinical
Molecular Formula: C32H44O8
Molecular Weight: 556.70
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COC(=O)C[C@H]1[C@]2(C)C3=C(C)[C@H](c4ccoc4)C[C@H]3O[C@@H]2[C@@H]2OC[C@]3(C)[C@H](O)C[C@H](OC(=O)CC(C)C)[C@@]1(C)[C@@H]23
Standard InChI: InChI=1S/C32H44O8/c1-16(2)10-25(35)40-23-13-22(33)30(4)15-38-27-28(30)31(23,5)21(12-24(34)36-7)32(6)26-17(3)19(18-8-9-37-14-18)11-20(26)39-29(27)32/h8-9,14,16,19-23,27-29,33H,10-13,15H2,1-7H3/t19-,20-,21-,22-,23+,27-,28+,29-,30-,31+,32-/m1/s1
Standard InChI Key: FLTWOOAJLVECQQ-QJBQBLRASA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: Yes | 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: 556.70 | Molecular Weight (Monoisotopic): 556.3036 | AlogP: 4.80 | #Rotatable Bonds: 6 |
| Polar Surface Area: 104.43 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.18 | CX LogD: 3.18 |
| Aromatic Rings: 1 | Heavy Atoms: 40 | QED Weighted: 0.39 | Np Likeness Score: 3.12 |
| 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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