| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4644696
Max Phase: Preclinical
Molecular Formula: C18H16O7
Molecular Weight: 344.32
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(=O)c1c(O)cc(O)cc1C[C@@H]1Cc2cc(O)cc(O)c2C(=O)O1
Standard InChI: InChI=1S/C18H16O7/c1-8(19)16-9(2-11(20)6-14(16)22)4-13-5-10-3-12(21)7-15(23)17(10)18(24)25-13/h2-3,6-7,13,20-23H,4-5H2,1H3/t13-/m1/s1
Standard InChI Key: YAAJRTVBAVFJQG-CYBMUJFWSA-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: 344.32 | Molecular Weight (Monoisotopic): 344.0896 | AlogP: 2.04 | #Rotatable Bonds: 3 |
| Polar Surface Area: 124.29 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.74 | CX Basic pKa: | CX LogP: 3.53 | CX LogD: 3.36 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.50 | Np Likeness Score: 1.66 |
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):