| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA463449
Max Phase: Preclinical
Molecular Formula: C19H20O6
Molecular Weight: 344.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C/C=C(/C)C(=O)O[C@@H]1[C@H](O)c2c(ccc3ccc(=O)oc23)OC1(C)C
Standard InChI: InChI=1S/C19H20O6/c1-5-10(2)18(22)24-17-15(21)14-12(25-19(17,3)4)8-6-11-7-9-13(20)23-16(11)14/h5-9,15,17,21H,1-4H3/b10-5-/t15-,17-/m1/s1
Standard InChI Key: KJWFOHVSTFGWGZ-YCDQCDSPSA-N
Associated Targets(non-human)
Amaranthus hypochondriacus 68 Activities
Echinochloa crus-galli 3685 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Calmodulin 71 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Calmodulin 30 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| 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 |
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: 344.36 | Molecular Weight (Monoisotopic): 344.1260 | AlogP: 2.88 | #Rotatable Bonds: 2 |
| Polar Surface Area: 85.97 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.82 | CX Basic pKa: | CX LogP: 3.03 | CX LogD: 3.03 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.51 | Np Likeness Score: 2.64 |
References
| 1. Valencia-Islas N, Abbas H, Bye R, Toscano R, Mata R.. (2002) Phytotoxic compounds from Prionosciadium watsoni., 65 (6): [PMID:12088423] [10.1021/np010448t] |
Source
Source(1):