ID: ALA2229482
Max Phase: Preclinical
Molecular Formula: C17H22O3
Molecular Weight: 274.36
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)[C@]12CC[C@@](C)(O1)[C@H](OC(=O)c1ccccc1)C2
Standard InChI: InChI=1S/C17H22O3/c1-12(2)17-10-9-16(3,20-17)14(11-17)19-15(18)13-7-5-4-6-8-13/h4-8,12,14H,9-11H2,1-3H3/t14-,16-,17-/m1/s1
Standard InChI Key: GRCFKZZVEJBTSU-DJIMGWMZSA-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: 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: 274.36 | Molecular Weight (Monoisotopic): 274.1569 | AlogP: 3.58 | #Rotatable Bonds: 3 |
| Polar Surface Area: 35.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.85 | CX LogD: 3.85 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.79 | Np Likeness Score: 1.71 |
| 1. Barton AF, Dell B, Knight AR.. (2010) Herbicidal activity of cineole derivatives., 58 (18): [PMID:20715837] [10.1021/jf101827v] |
Source(1):
