| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4583298
Max Phase: Preclinical
Molecular Formula: C25H38O3
Molecular Weight: 386.58
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC(C)[C@H]1CC[C@@]2(C)CC[C@]3(CO)CC4=C(C(=O)O)CC[C@H]4[C@]4(C)C[C@@H]4[C@H]3[C@H]12
Standard InChI: InChI=1S/C25H38O3/c1-14(2)15-7-8-23(3)9-10-25(13-26)11-17-16(22(27)28)5-6-18(17)24(4)12-19(24)21(25)20(15)23/h14-15,18-21,26H,5-13H2,1-4H3,(H,27,28)/t15-,18-,19-,20+,21+,23+,24+,25-/m1/s1
Standard InChI Key: IVOQOKYIPJPDKP-LQAIXYHKSA-N
Associated Targets(non-human)
Phosphotyrosine protein phosphatase 409 Activities
Phosphotyrosine-protein phosphatase PTPB 308 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: Yes | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 386.58 | Molecular Weight (Monoisotopic): 386.2821 | AlogP: 5.28 | #Rotatable Bonds: 3 |
| Polar Surface Area: 57.53 | Molecular Species: ACID | HBA: 2 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.47 | CX Basic pKa: | CX LogP: 4.55 | CX LogD: 1.72 |
| Aromatic Rings: 0 | Heavy Atoms: 28 | QED Weighted: 0.69 | Np Likeness Score: 2.46 |
References
| 1. Cai R, Jiang H, Mo Y, Guo H, Li C, Long Y, Zang Z, She Z.. (2019) Ophiobolin-Type Sesterterpenoids from the Mangrove Endophytic Fungus Aspergillus sp. ZJ-68., 82 (8): [PMID:31365251] [10.1021/acs.jnatprod.9b00462] |
| 2. 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):