| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3112597
Max Phase: Preclinical
Molecular Formula: C18H16O9
Molecular Weight: 376.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)/C(=C\c1ccc(O)c(O)c1)C(c1ccc(O)c(O)c1)C(O)C(=O)O
Standard InChI: InChI=1S/C18H16O9/c19-11-3-1-8(6-13(11)21)5-10(17(24)25)15(16(23)18(26)27)9-2-4-12(20)14(22)7-9/h1-7,15-16,19-23H,(H,24,25)(H,26,27)/b10-5-
Standard InChI Key: GRVCQHNOZLCUEA-YHYXMXQVSA-N
Associated Targets(Human)
Proto-oncogene c-JUN 434 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 376.32 | Molecular Weight (Monoisotopic): 376.0794 | AlogP: 1.21 | #Rotatable Bonds: 6 |
| Polar Surface Area: 175.75 | Molecular Species: ACID | HBA: 7 | HBD: 7 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 2.54 | CX Basic pKa: | CX LogP: 1.51 | CX LogD: -5.45 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.29 | Np Likeness Score: 0.88 |
References
| 1. Chen YS, Yu HM, Shie JJ, Cheng TJ, Wu CY, Fang JM, Wong CH.. (2014) Chemical constituents of Plectranthus amboinicus and the synthetic analogs possessing anti-inflammatory activity., 22 (5): [PMID:24491635] [10.1016/j.bmc.2014.01.009] |
Source
Source(1):