| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4649152
Max Phase: Preclinical
Molecular Formula: C20H16O6
Molecular Weight: 352.34
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C1C[C@H](O)[C@H]2c3ccc(O)c4c3[C@H](c3ccc(O)c1c32)[C@@H](O)CC4=O
Standard InChI: InChI=1S/C20H16O6/c21-9-3-1-7-15-11(23)5-14(26)20-10(22)4-2-8(18(15)20)16-12(24)6-13(25)19(9)17(7)16/h1-4,11-12,15-16,21-24H,5-6H2/t11-,12-,15+,16+/m0/s1
Standard InChI Key: MCWOXLPZYFOWRX-YXAMBPQSSA-N
Associated Targets(Human)
SU.86.86 120 Activities
Molecule Features
| Natural Product: Yes | 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: 352.34 | Molecular Weight (Monoisotopic): 352.0947 | AlogP: 1.57 | #Rotatable Bonds: 0 |
| Polar Surface Area: 115.06 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.30 | CX Basic pKa: | CX LogP: 1.84 | CX LogD: 1.79 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.57 | Np Likeness Score: 1.21 |
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):