| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5277636
Max Phase: Preclinical
Molecular Formula: C22H28O6
Molecular Weight: 388.46
Associated Items:
Representations
Canonical SMILES: C=C(C)C(O)Cc1c(O)c(C(=O)C(C)CC)c(O)c2c(CCC)cc(=O)oc12
Standard InChI: InChI=1S/C22H28O6/c1-6-8-13-9-16(24)28-22-14(10-15(23)11(3)4)20(26)18(21(27)17(13)22)19(25)12(5)7-2/h9,12,15,23,26-27H,3,6-8,10H2,1-2,4-5H3
Standard InChI Key: LMOOLBWPPNMVJY-UHFFFAOYSA-N
Associated Targets(Human)
KB 17409 Activities
Molecule Features
| Natural Product: Yes | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 388.46 | Molecular Weight (Monoisotopic): 388.1886 | AlogP: 3.87 | #Rotatable Bonds: 8 |
| Polar Surface Area: 107.97 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.41 | CX Basic pKa: | CX LogP: 5.47 | CX LogD: 5.16 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.36 | Np Likeness Score: 2.05 |
References
| 1. Costa M, Dias TA, Brito A, Proença F.. (2016) Biological importance of structurally diversified chromenes., 123 [PMID:27494166] [10.1016/j.ejmech.2016.07.057] |
Source
Source(1):