| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5192811
Max Phase: Preclinical
Molecular Formula: C28H36O9
Molecular Weight: 516.59
Associated Items:
Representations
Canonical SMILES: COC(=O)[C@@]12C(=O)[C@](C)(O)C(=O)[C@@H](C(C)=C1C)C1[C@]2(C)C[C@@H]2OC(=O)[C@]13CC[C@H](OC(C)=O)C(C)(C)[C@@H]23
Standard InChI: InChI=1S/C28H36O9/c1-12-13(2)28(23(33)35-8)21(31)26(7,34)20(30)17(12)19-25(28,6)11-15-18-24(4,5)16(36-14(3)29)9-10-27(18,19)22(32)37-15/h15-19,34H,9-11H2,1-8H3/t15-,16-,17-,18+,19?,25-,26+,27-,28-/m0/s1
Standard InChI Key: NKJCLWNIOFTRBB-RPYMSGKASA-N
Associated Targets(Human)
Protein-tyrosine phosphatase 1C 687 Activities
Dual specificity phosphatase Cdc25B 1099 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: | 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: 516.59 | Molecular Weight (Monoisotopic): 516.2359 | AlogP: 2.32 | #Rotatable Bonds: 2 |
| Polar Surface Area: 133.27 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.49 | CX Basic pKa: | CX LogP: 2.57 | CX LogD: 2.57 |
| Aromatic Rings: 0 | Heavy Atoms: 37 | QED Weighted: 0.25 | Np Likeness Score: 2.28 |
References
| 1. Gozari M, Alborz M, El-Seedi HR, Jassbi AR.. (2021) Chemistry, biosynthesis and biological activity of terpenoids and meroterpenoids in bacteria and fungi isolated from different marine habitats., 210 [PMID:33160760] [10.1016/j.ejmech.2020.112957] |
Source
Source(1):