| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1934133
Max Phase: Preclinical
Molecular Formula: C22H30O6
Molecular Weight: 390.48
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (1): 7-O-Acetylsphaeropsidin B
Synonyms from Alternative Forms(1):
Canonical SMILES: C=C[C@]1(C)C=C2[C@@H](OC(C)=O)[C@@]3(O)OC(=O)[C@@]4(CCCC(C)(C)[C@H]34)[C@@]2(O)CC1
Standard InChI: InChI=1S/C22H30O6/c1-6-19(5)10-11-21(25)14(12-19)15(27-13(2)23)22(26)16-18(3,4)8-7-9-20(16,21)17(24)28-22/h6,12,15-16,25-26H,1,7-11H2,2-5H3/t15-,16+,19+,20+,21-,22-/m1/s1
Standard InChI Key: DANRSWPAURQFSN-VOQHJLGFSA-N
Associated Targets(non-human)
Xanthomonas oryzae pv. oryzae 79 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 390.48 | Molecular Weight (Monoisotopic): 390.2042 | AlogP: 2.63 | #Rotatable Bonds: 2 |
| Polar Surface Area: 93.06 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.63 | CX Basic pKa: | CX LogP: 2.64 | CX LogD: 2.64 |
| Aromatic Rings: 0 | Heavy Atoms: 28 | QED Weighted: 0.56 | Np Likeness Score: 3.42 |
References
| 1. Evidente A, Venturi V, Masi M, Degrassi G, Cimmino A, Maddau L, Andolfi A.. (2011) In vitro antibacterial activity of sphaeropsidins and chemical derivatives toward Xanthomonas oryzae pv. oryzae, the causal agent of rice bacterial blight., 74 (12): [PMID:22124378] [10.1021/np200625m] |
Source
Source(1):