| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3358321
Max Phase: Preclinical
Molecular Formula: C27H49NO3
Molecular Weight: 435.69
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN(CC)CC(O)COC(=O)[C@]1(C)CCC[C@@]2(C)[C@H]1CCC1CC(C(C)C)CC[C@@H]12
Standard InChI: InChI=1S/C27H49NO3/c1-7-28(8-2)17-22(29)18-31-25(30)27(6)15-9-14-26(5)23-12-10-20(19(3)4)16-21(23)11-13-24(26)27/h19-24,29H,7-18H2,1-6H3/t20?,21?,22?,23-,24+,26+,27+/m0/s1
Standard InChI Key: AMWSQGITOBFHQB-DOUZYXGISA-N
Associated Targets(non-human)
Trametes versicolor 86 Activities
Gloeophyllum trabeum 56 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: 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: 435.69 | Molecular Weight (Monoisotopic): 435.3712 | AlogP: 5.53 | #Rotatable Bonds: 8 |
| Polar Surface Area: 49.77 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 9.46 | CX LogP: 6.01 | CX LogD: 3.97 |
| Aromatic Rings: 0 | Heavy Atoms: 31 | QED Weighted: 0.51 | Np Likeness Score: 1.45 |
References
| 1. Wang H, Nguyen TT, Li S, Liang T, Zhang Y, Li J.. (2015) Quantitative structure-activity relationship of antifungal activity of rosin derivatives., 25 (2): [PMID:25466709] [10.1016/j.bmcl.2014.11.034] |
Source
Source(1):