ID: ALA2269937
Chembl Id: CHEMBL2269937
PubChem CID: 76330501
Max Phase: Preclinical
Molecular Formula: C23H30O3
Molecular Weight: 354.49
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc(C(=O)O[C@H]2C/C(C)=C/CC/C(C)=C/[C@H]3[C@@H]2C3(C)C)cc1
Standard InChI: InChI=1S/C23H30O3/c1-15-7-6-8-16(2)14-20(21-19(13-15)23(21,3)4)26-22(24)17-9-11-18(25-5)12-10-17/h8-13,19-21H,6-7,14H2,1-5H3/b15-13+,16-8+/t19-,20-,21-/m0/s1
Standard InChI Key: PSEUVXLMKIAASF-LWAGWDPJSA-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: 354.49 | Molecular Weight (Monoisotopic): 354.2195 | AlogP: 5.57 | #Rotatable Bonds: 3 |
| Polar Surface Area: 35.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.49 | CX LogD: 5.49 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.53 | Np Likeness Score: 1.94 |
| 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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