| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5281959
Max Phase: Preclinical
Molecular Formula: C27H32O7
Molecular Weight: 468.55
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2cc3c(c(=O)o2)C[C@H]2[C@@](C)(CC[C@@]4(O)C(C)(C)OC(=O)CC[C@]24C)O3)cc1
Standard InChI: InChI=1S/C27H32O7/c1-24(2)27(30)13-12-26(4)21(25(27,3)11-10-22(28)34-24)14-18-20(33-26)15-19(32-23(18)29)16-6-8-17(31-5)9-7-16/h6-9,15,21,30H,10-14H2,1-5H3/t21-,25-,26-,27-/m1/s1
Standard InChI Key: MOBUBGUDFJFGGR-HHPVDLARSA-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: 468.55 | Molecular Weight (Monoisotopic): 468.2148 | AlogP: 4.27 | #Rotatable Bonds: 2 |
| Polar Surface Area: 95.20 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.34 | CX Basic pKa: | CX LogP: 3.05 | CX LogD: 3.05 |
| Aromatic Rings: 2 | Heavy Atoms: 34 | QED Weighted: 0.66 | Np Likeness Score: 1.69 |
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):