| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4853949
Max Phase: Preclinical
Molecular Formula: C20H28O6
Molecular Weight: 364.44
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: C=C1C(=O)O[C@@H]2C[C@H](COC(=O)/C(C)=C\C)CC/C=C(\CO)C[C@@H](O)[C@@H]12
Standard InChI: InChI=1S/C20H28O6/c1-4-12(2)19(23)25-11-15-7-5-6-14(10-21)8-16(22)18-13(3)20(24)26-17(18)9-15/h4,6,15-18,21-22H,3,5,7-11H2,1-2H3/b12-4-,14-6+/t15-,16-,17-,18-/m1/s1
Standard InChI Key: PEIAIMBBPBJZHZ-IUIQHRCWSA-N
Associated Targets(Human)
Inhibitor of NF-kappa-B kinase alpha/beta 19 Activities
Associated Targets(non-human)
RAW264.7 28094 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Inhibitor of nuclear factor kappa-B kinase subunit alpha/beta 8 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
c-Jun N-terminal kinase 16 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
MAP kinase p38 226 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 364.44 | Molecular Weight (Monoisotopic): 364.1886 | AlogP: 2.06 | #Rotatable Bonds: 4 |
| Polar Surface Area: 93.06 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.29 | CX LogD: 2.29 |
| Aromatic Rings: 0 | Heavy Atoms: 26 | QED Weighted: 0.45 | Np Likeness Score: 2.77 |
References
| 1. Gao X, Shen X, Zheng Y, Yang L, Zhang X, Hu G, Jia J, Wang A.. (2021) Sesquiterpene Lactones from Sigesbeckia glabrescens Possessing Potent Anti-inflammatory Activity by Directly Binding to IKKα/β., 84 (11.0): [PMID:34726063] [10.1021/acs.jnatprod.1c00416] |
Source
Source(1):