| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4646330
Max Phase: Preclinical
Molecular Formula: C23H33NO6
Molecular Weight: 419.52
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCCC[C@H](C)/C=C(C)/C=C/C(=O)N[C@@H]1C[C@@]2(O[C@@H]1O)[C@@H]1O[C@@H]1C(=O)[C@@H]1O[C@@H]12
Standard InChI: InChI=1S/C23H33NO6/c1-4-5-6-7-8-13(2)11-14(3)9-10-16(25)24-15-12-23(30-22(15)27)20-18(28-20)17(26)19-21(23)29-19/h9-11,13,15,18-22,27H,4-8,12H2,1-3H3,(H,24,25)/b10-9+,14-11+/t13-,15+,18-,19+,20-,21+,22-,23-/m0/s1
Standard InChI Key: JHTWWPWUODMKEO-YELPDEDJSA-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: 419.52 | Molecular Weight (Monoisotopic): 419.2308 | AlogP: 2.18 | #Rotatable Bonds: 9 |
| Polar Surface Area: 100.69 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.81 | CX Basic pKa: | CX LogP: 3.20 | CX LogD: 3.20 |
| Aromatic Rings: 0 | Heavy Atoms: 30 | QED Weighted: 0.26 | Np Likeness Score: 1.80 |
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):