| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3358320
Max Phase: Preclinical
Molecular Formula: C30H54NO4+
Molecular Weight: 492.77
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC[N+](CC)(CC(O)COC(=O)[C@]1(C)CCC[C@@]2(C)[C@H]1CCC1CC(C(C)C)CC[C@@H]12)CC1CO1
Standard InChI: InChI=1S/C30H54NO4/c1-7-31(8-2,18-25-20-34-25)17-24(32)19-35-28(33)30(6)15-9-14-29(5)26-12-10-22(21(3)4)16-23(26)11-13-27(29)30/h21-27,32H,7-20H2,1-6H3/q+1/t22?,23?,24?,25?,26-,27+,29+,30+/m0/s1
Standard InChI Key: VOGJOTZFTRGYEH-BMPHFDAWSA-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: 492.77 | Molecular Weight (Monoisotopic): 492.4047 | AlogP: 5.44 | #Rotatable Bonds: 10 |
| Polar Surface Area: 59.06 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.68 | CX Basic pKa: | CX LogP: 1.69 | CX LogD: 1.69 |
| Aromatic Rings: 0 | Heavy Atoms: 35 | QED Weighted: 0.25 | Np Likeness Score: 1.75 |
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):