| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ISOTRICHOTRIOL
ID: ALA2251627
Max Phase: Preclinical
Molecular Formula: C15H24O4
Molecular Weight: 268.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1=CC(O)[C@@](C)([C@@]2(C)C[C@@H](O)[C@@H](O)C23CO3)CC1
Standard InChI: InChI=1S/C15H24O4/c1-9-4-5-13(2,11(17)6-9)14(3)7-10(16)12(18)15(14)8-19-15/h6,10-12,16-18H,4-5,7-8H2,1-3H3/t10-,11?,12-,13+,14-,15?/m1/s1
Standard InChI Key: WGOGDSNCSQGSSF-GGHVZYJGSA-N
Associated Targets(non-human)
Arabidopsis thaliana 307 Activities
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 268.35 | Molecular Weight (Monoisotopic): 268.1675 | AlogP: 0.99 | #Rotatable Bonds: 1 |
| Polar Surface Area: 73.22 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.93 | CX Basic pKa: | CX LogP: 0.53 | CX LogD: 0.53 |
| Aromatic Rings: 0 | Heavy Atoms: 19 | QED Weighted: 0.49 | Np Likeness Score: 2.87 |
References
| 1. Desjardins AE, McCormick SP, Appell M.. (2007) Structure-activity relationships of trichothecene toxins in an Arabidopsis thaliana leaf assay., 55 (16): [PMID:17630765] [10.1021/jf0709193] |
Source
Source(1):