| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4643669
Max Phase: Preclinical
Molecular Formula: C12H16O6
Molecular Weight: 256.25
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COC(C)CCOC(=O)c1cc(O)c(O)c(O)c1
Standard InChI: InChI=1S/C12H16O6/c1-7(17-2)3-4-18-12(16)8-5-9(13)11(15)10(14)6-8/h5-7,13-15H,3-4H2,1-2H3
Standard InChI Key: HOYSUQJWSMXROW-UHFFFAOYSA-N
Associated Targets(Human)
SU.86.86 120 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 256.25 | Molecular Weight (Monoisotopic): 256.0947 | AlogP: 1.39 | #Rotatable Bonds: 5 |
| Polar Surface Area: 96.22 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.11 | CX Basic pKa: | CX LogP: 1.50 | CX LogD: 1.42 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.54 | Np Likeness Score: 0.62 |
References
| 1. van Stuijvenberg J, Proksch P, Fritz G.. (2020) Targeting the DNA damage response (DDR) by natural compounds., 28 (4): [PMID:31980363] [10.1016/j.bmc.2019.115279] |
Source
Source(1):