| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3113339
Max Phase: Preclinical
Molecular Formula: C36H30O16
Molecular Weight: 718.62
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O[C@H](Cc1ccc(O)c(O)c1)C(=O)O)C1=Cc2ccc(O)c(O)c2C(C(=O)O[C@H](Cc2ccc(O)c(O)c2)C(=O)O)C1c1ccc(O)c(O)c1
Standard InChI: InChI=1S/C36H30O16/c37-20-5-1-15(9-24(20)41)11-27(33(45)46)51-35(49)19-13-17-4-8-23(40)32(44)30(17)31(29(19)18-3-7-22(39)26(43)14-18)36(50)52-28(34(47)48)12-16-2-6-21(38)25(42)10-16/h1-10,13-14,27-29,31,37-44H,11-12H2,(H,45,46)(H,47,48)/t27-,28-,29?,31?/m1/s1
Standard InChI Key: CLZDRNKNWXDFQT-UNTSIKIQSA-N
Associated Targets(Human)
Proto-oncogene c-JUN 434 Activities
Molecule Features
| Natural Product: Yes | 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: 718.62 | Molecular Weight (Monoisotopic): 718.1534 | AlogP: 3.07 | #Rotatable Bonds: 11 |
| Polar Surface Area: 289.04 | Molecular Species: ACID | HBA: 14 | HBD: 10 |
| #RO5 Violations: 3 | HBA (Lipinski): 16 | HBD (Lipinski): 10 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 2.69 | CX Basic pKa: | CX LogP: 4.73 | CX LogD: -2.25 |
| Aromatic Rings: 4 | Heavy Atoms: 52 | QED Weighted: 0.08 | Np Likeness Score: 0.73 |
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):