| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4649759
Max Phase: Preclinical
Molecular Formula: C22H26O8
Molecular Weight: 418.44
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCc1cc(OC)cc(O)c1C(=O)Oc1c(OC)cc(CCC)c(C(=O)O)c1O
Standard InChI: InChI=1S/C22H26O8/c1-5-7-12-9-14(28-3)11-15(23)17(12)22(27)30-20-16(29-4)10-13(8-6-2)18(19(20)24)21(25)26/h9-11,23-24H,5-8H2,1-4H3,(H,25,26)
Standard InChI Key: CPHXGYQLOSNELY-UHFFFAOYSA-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: 418.44 | Molecular Weight (Monoisotopic): 418.1628 | AlogP: 3.94 | #Rotatable Bonds: 9 |
| Polar Surface Area: 122.52 | Molecular Species: ACID | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.67 | CX Basic pKa: | CX LogP: 7.12 | CX LogD: 3.62 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.41 | Np Likeness Score: 0.77 |
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):