ID: ALA2288880
Max Phase: Preclinical
Molecular Formula: C28H34O9
Molecular Weight: 514.57
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COC(=O)C[C@H]1[C@]2(C)C3=C(C)[C@H](C4=CCOC4=O)C[C@H]3O[C@@H]2[C@H](O)[C@@H]2[C@]1(C)C(=O)C=C[C@@]2(C)C(=O)OC
Standard InChI: InChI=1S/C28H34O9/c1-13-15(14-8-10-36-24(14)32)11-16-20(13)28(4)17(12-19(30)34-5)27(3)18(29)7-9-26(2,25(33)35-6)22(27)21(31)23(28)37-16/h7-9,15-17,21-23,31H,10-12H2,1-6H3/t15-,16-,17-,21-,22+,23-,26-,27+,28-/m1/s1
Standard InChI Key: GIAFAFYWTVKNOC-HLWYWVJFSA-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: 514.57 | Molecular Weight (Monoisotopic): 514.2203 | AlogP: 2.07 | #Rotatable Bonds: 4 |
| Polar Surface Area: 125.43 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.21 | CX Basic pKa: | CX LogP: 1.93 | CX LogD: 1.93 |
| Aromatic Rings: 0 | Heavy Atoms: 37 | QED Weighted: 0.34 | Np Likeness Score: 3.09 |
| 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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