ID: ALA2269938
Chembl Id: CHEMBL2269938
PubChem CID: 76315919
Max Phase: Preclinical
Molecular Formula: C28H44O3
Molecular Weight: 428.66
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[C@@H]1CC[C@H](C(C)(C)O)O[C@H]2C[C@@]3(C)[C@@H]4CC[C@H]5CC(=O)CC[C@@]56C[C@@]46CC[C@]3(C)[C@@H]12
Standard InChI: InChI=1S/C28H44O3/c1-17-6-9-22(24(2,3)30)31-20-15-26(5)21-8-7-18-14-19(29)10-11-27(18)16-28(21,27)13-12-25(26,4)23(17)20/h17-18,20-23,30H,6-16H2,1-5H3/t17-,18+,20+,21+,22-,23+,25-,26+,27-,28+/m1/s1
Standard InChI Key: VDZFPKQCOMLIHO-WXGQWDLESA-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: 428.66 | Molecular Weight (Monoisotopic): 428.3290 | AlogP: 5.92 | #Rotatable Bonds: 1 |
| Polar Surface Area: 46.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.72 | CX LogD: 4.72 |
| Aromatic Rings: 0 | Heavy Atoms: 31 | QED Weighted: 0.56 | Np Likeness Score: 3.43 |
| 1. Gutierrez C, Gonzalez-Coloma A, Hoffmann JJ. (1999) Antifeedant properties of natural products from Parthenium argentatum, P. argentatumP. tomentosum (Asteraceae) and Castela emoryi (Simaroubeaceae) against Reticulitermes flavipes, 10 (1): [10.1016/S0926-6690(99)00003-5] |
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