| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5279335
Max Phase: Preclinical
Molecular Formula: C12H14O6
Molecular Weight: 254.24
Associated Items:
Representations
Canonical SMILES: COc1cc(O)c2c(c1)[C@H](O)[C@](O)(CO)CC2=O
Standard InChI: InChI=1S/C12H14O6/c1-18-6-2-7-10(8(14)3-6)9(15)4-12(17,5-13)11(7)16/h2-3,11,13-14,16-17H,4-5H2,1H3/t11-,12+/m0/s1
Standard InChI Key: GOZFZLFZIQTZEI-NWDGAFQWSA-N
Associated Targets(non-human)
Human alphaherpesvirus 1 11089 Activities
Molecule Features
| Natural Product: Yes | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 254.24 | Molecular Weight (Monoisotopic): 254.0790 | AlogP: -0.26 | #Rotatable Bonds: 2 |
| Polar Surface Area: 107.22 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.49 | CX Basic pKa: | CX LogP: -0.45 | CX LogD: -0.48 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.58 | Np Likeness Score: 2.13 |
References
| 1. Yi M, Lin S, Zhang B, Jin H, Ding L.. (2020) Antiviral potential of natural products from marine microbes., 207 [PMID:32937282] [10.1016/j.ejmech.2020.112790] |
Source
Source(1):