| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3358325
Max Phase: Preclinical
Molecular Formula: C25H39NO3
Molecular Weight: 401.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(C(=O)OCC(O)CN(C)C)CCC[C@]21C
Standard InChI: InChI=1S/C25H39NO3/c1-17(2)18-8-10-21-19(14-18)9-11-22-24(21,3)12-7-13-25(22,4)23(28)29-16-20(27)15-26(5)6/h8,10,14,17,20,22,27H,7,9,11-13,15-16H2,1-6H3/t20?,22-,24-,25-/m1/s1
Standard InChI Key: MUUINCHIPRPGLY-TUFHWDKSSA-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: 401.59 | Molecular Weight (Monoisotopic): 401.2930 | AlogP: 4.29 | #Rotatable Bonds: 6 |
| Polar Surface Area: 49.77 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.90 | CX LogP: 5.28 | CX LogD: 3.78 |
| Aromatic Rings: 1 | Heavy Atoms: 29 | QED Weighted: 0.72 | Np Likeness Score: 1.32 |
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):