| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2331818
Max Phase: Preclinical
Molecular Formula: C13H22O3
Molecular Weight: 226.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1=CC(=O)CC(C)(C)[C@H]1CC[C@H](O)CO
Standard InChI: InChI=1S/C13H22O3/c1-9-6-11(16)7-13(2,3)12(9)5-4-10(15)8-14/h6,10,12,14-15H,4-5,7-8H2,1-3H3/t10-,12-/m0/s1
Standard InChI Key: RZMRKQQJGBTKOK-JQWIXIFHSA-N
Associated Targets(Human)
Nuclear factor NF-kappa-B p65 subunit 627 Activities
HT-29 80576 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 226.32 | Molecular Weight (Monoisotopic): 226.1569 | AlogP: 1.68 | #Rotatable Bonds: 4 |
| Polar Surface Area: 57.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.43 | CX LogD: 1.43 |
| Aromatic Rings: 0 | Heavy Atoms: 16 | QED Weighted: 0.77 | Np Likeness Score: 2.63 |
References
| 1. Pan L, Acuña UM, Li J, Jena N, Ninh TN, Pannell CM, Chai H, Fuchs JR, Carcache de Blanco EJ, Soejarto DD, Kinghorn AD.. (2013) Bioactive flavaglines and other constituents isolated from Aglaia perviridis., 76 (3): [PMID:23301897] [10.1021/np3007588] |
Source
Source(1):