ID: ALA2269423
Max Phase: Preclinical
Molecular Formula: C24H34O7
Molecular Weight: 434.53
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)OC[C@@]12[C@@H](OC(C)=O)C[C@@H](C)[C@](C)(C[C@H](O)c3ccoc3)[C@H]1CCC[C@]21CO1
Standard InChI: InChI=1S/C24H34O7/c1-15-10-21(31-17(3)26)24(14-29-16(2)25)20(6-5-8-23(24)13-30-23)22(15,4)11-19(27)18-7-9-28-12-18/h7,9,12,15,19-21,27H,5-6,8,10-11,13-14H2,1-4H3/t15-,19+,20-,21+,22+,23+,24+/m1/s1
Standard InChI Key: ZLTPMSDLOYFJIV-JVESWOHHSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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: 434.53 | Molecular Weight (Monoisotopic): 434.2305 | AlogP: 3.80 | #Rotatable Bonds: 6 |
| Polar Surface Area: 98.50 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.31 | CX LogD: 2.31 |
| Aromatic Rings: 1 | Heavy Atoms: 31 | QED Weighted: 0.54 | Np Likeness Score: 3.15 |
| 1. klein Gebbinck EA, Stork GA, Jansen BJ, de Groot A. (1999) Synthesis and insect antifeedant activity of 2-substituted 2,3-dihydrofuran-3-ols and butenolides (Part II), 55 (36): [10.1016/S0040-4020(99)00612-2] |
Source(1):
