| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4068184
Max Phase: Preclinical
Molecular Formula: C26H26O5
Molecular Weight: 418.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=CC(C)(C)c1cc2cc3c(cc2oc1=O)O[C@@H](C(C)(C)OC(=O)c1ccccc1)C3
Standard InChI: InChI=1S/C26H26O5/c1-6-25(2,3)19-13-17-12-18-14-22(29-20(18)15-21(17)30-24(19)28)26(4,5)31-23(27)16-10-8-7-9-11-16/h6-13,15,22H,1,14H2,2-5H3/t22-/m1/s1
Standard InChI Key: VEOSVUCNKQEQMB-JOCHJYFZSA-N
Associated Targets(Human)
P3HR-1 52 Activities
Associated Targets(non-human)
Human gammaherpesvirus 4 1538 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: 418.49 | Molecular Weight (Monoisotopic): 418.1780 | AlogP: 5.20 | #Rotatable Bonds: 5 |
| Polar Surface Area: 65.74 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 5.80 | CX LogD: 5.80 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.32 | Np Likeness Score: 1.53 |
References
| 1. Lin Y, Wang Q, Gu Q, Zhang H, Jiang C, Hu J, Wang Y, Yan Y, Xu J.. (2017) Semisynthesis of (-)-Rutamarin Derivatives and Their Inhibitory Activity on Epstein-Barr Virus Lytic Replication., 80 (1): [PMID:28093914] [10.1021/acs.jnatprod.6b00415] |
Source
Source(1):