| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Gageopeptide B
ID: ALA5278772
Chembl Id: CHEMBL5278772
Max Phase: Preclinical
Molecular Formula: C39H72N4O9
Molecular Weight: 741.02
Associated Items:
Names and Identifiers
Canonical SMILES: CCC(C)CCCCCCCC[C@@H](O)CC(=O)N[C@@H](CCC(=O)OC)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O
Standard InChI: InChI=1S/C39H72N4O9/c1-10-28(8)17-15-13-11-12-14-16-18-29(44)24-34(45)40-30(19-20-35(46)52-9)36(47)41-31(21-25(2)3)37(48)42-32(22-26(4)5)38(49)43-33(39(50)51)23-27(6)7/h25-33,44H,10-24H2,1-9H3,(H,40,45)(H,41,47)(H,42,48)(H,43,49)(H,50,51)/t28?,29-,30+,31+,32+,33+/m1/s1
Standard InChI Key: DXCGBYCPMYNZGA-IQNMQHFLSA-N
Alternative Forms
Associated Targets(non-human)
Rhizoctonia solani (2251 Activities)
Phytophthora capsici (336 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Botrytis cinerea (4183 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Colletotrichum acutatum (300 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: | 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 |
|---|
Calculated Properties
| Molecular Weight: 741.02 | Molecular Weight (Monoisotopic): 740.5299 | AlogP: 5.02 | #Rotatable Bonds: 29 |
| Polar Surface Area: 200.23 | Molecular Species: ACID | HBA: 8 | HBD: 6 |
| #RO5 Violations: 3 | HBA (Lipinski): 13 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 4 |
| CX Acidic pKa: 4.08 | CX Basic pKa: | CX LogP: 5.83 | CX LogD: 2.72 |
| Aromatic Rings: 0 | Heavy Atoms: 52 | QED Weighted: 0.05 | Np Likeness Score: 0.45 |
References
| 1. El-Hossary EM, Cheng C, Hamed MM, Hamed MM, El-Sayed Hamed AN, Ohlsen K, Hentschel U, Abdelmohsen UR.. (2017) Antifungal potential of marine natural products., 126 [PMID:27936443] [10.1016/j.ejmech.2016.11.022] |
Source
Source(1):