| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3358322
Max Phase: Preclinical
Molecular Formula: C28H46NO4+
Molecular Weight: 460.68
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)C1=CC2=CC[C@@H]3[C@](C)(CCC[C@@]3(C)C(=O)OCC(O)C[N+](C)(C)CC3CO3)[C@H]2CC1
Standard InChI: InChI=1S/C28H46NO4/c1-19(2)20-8-10-24-21(14-20)9-11-25-27(24,3)12-7-13-28(25,4)26(31)33-17-22(30)15-29(5,6)16-23-18-32-23/h9,14,19,22-25,30H,7-8,10-13,15-18H2,1-6H3/q+1/t22?,23?,24-,25+,27+,28+/m0/s1
Standard InChI Key: ZJYYTABHXNZXLL-DSEUYVHTSA-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: 460.68 | Molecular Weight (Monoisotopic): 460.3421 | AlogP: 4.50 | #Rotatable Bonds: 8 |
| Polar Surface Area: 59.06 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.68 | CX Basic pKa: | CX LogP: 0.17 | CX LogD: 0.17 |
| Aromatic Rings: 0 | Heavy Atoms: 33 | QED Weighted: 0.33 | Np Likeness Score: 2.21 |
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):