| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3358324
Max Phase: Preclinical
Molecular Formula: C29H48NO3+
Molecular Weight: 458.71
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC[N+](CC)(CC)CC(O)COC(=O)[C@]1(C)CCC[C@]2(C)c3ccc(C(C)C)cc3CC[C@@H]12
Standard InChI: InChI=1S/C29H48NO3/c1-8-30(9-2,10-3)19-24(31)20-33-27(32)29(7)17-11-16-28(6)25-14-12-22(21(4)5)18-23(25)13-15-26(28)29/h12,14,18,21,24,26,31H,8-11,13,15-17,19-20H2,1-7H3/q+1/t24?,26-,28-,29-/m1/s1
Standard InChI Key: CAKIDXVQPQYVLV-ULRBKCKXSA-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: 458.71 | Molecular Weight (Monoisotopic): 458.3629 | AlogP: 5.60 | #Rotatable Bonds: 9 |
| Polar Surface Area: 46.53 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.68 | CX Basic pKa: | CX LogP: 2.19 | CX LogD: 2.19 |
| Aromatic Rings: 1 | Heavy Atoms: 33 | QED Weighted: 0.39 | Np Likeness Score: 1.43 |
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):