| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3965729
Max Phase: Preclinical
Molecular Formula: C16H14O7
Molecular Weight: 318.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C2COc3cc(O)cc(O)c3C2=O)c(O)c1O
Standard InChI: InChI=1S/C16H14O7/c1-22-11-3-2-8(15(20)16(11)21)9-6-23-12-5-7(17)4-10(18)13(12)14(9)19/h2-5,9,17-18,20-21H,6H2,1H3
Standard InChI Key: NOACNWGCBVRKBC-UHFFFAOYSA-N
Associated Targets(non-human)
Escherichia coli 133304 Activities
Pseudomonas aeruginosa 123386 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Staphylococcus aureus 210822 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Mycolicibacterium smegmatis 8003 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Rhodococcus fascians 54 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: 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: 318.28 | Molecular Weight (Monoisotopic): 318.0740 | AlogP: 1.88 | #Rotatable Bonds: 2 |
| Polar Surface Area: 116.45 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.84 | CX Basic pKa: | CX LogP: 2.27 | CX LogD: 2.13 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.62 | Np Likeness Score: 1.92 |
References
| 1. Almabruk KH, Chang JH, Mahmud T.. (2016) Total Synthesis of (±)-Isoperbergins and Correction of the Chemical Structure of Perbergin., 79 (9): [PMID:27588436] [10.1021/acs.jnatprod.6b00621] |
Source
Source(1):