| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3358323
Max Phase: Preclinical
Molecular Formula: C26H42NO3+
Molecular Weight: 416.63
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)c1ccc2c(c1)CC[C@H]1[C@](C)(C(=O)OCC(O)C[N+](C)(C)C)CCC[C@]21C
Standard InChI: InChI=1S/C26H42NO3/c1-18(2)19-9-11-22-20(15-19)10-12-23-25(22,3)13-8-14-26(23,4)24(29)30-17-21(28)16-27(5,6)7/h9,11,15,18,21,23,28H,8,10,12-14,16-17H2,1-7H3/q+1/t21?,23-,25-,26-/m1/s1
Standard InChI Key: HSTMQVALRULKGG-MVVLOUFASA-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: 416.63 | Molecular Weight (Monoisotopic): 416.3159 | AlogP: 4.43 | #Rotatable Bonds: 6 |
| Polar Surface Area: 46.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.68 | CX Basic pKa: | CX LogP: 1.12 | CX LogD: 1.12 |
| Aromatic Rings: 1 | Heavy Atoms: 30 | QED Weighted: 0.55 | Np Likeness Score: 1.72 |
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):