| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4171803
Max Phase: Preclinical
Molecular Formula: C13H16O6
Molecular Weight: 268.26
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(O)c2c(c1C)[C@H](C)[C@](O)(CO)OC2=O
Standard InChI: InChI=1S/C13H16O6/c1-6-9(18-3)4-8(15)11-10(6)7(2)13(17,5-14)19-12(11)16/h4,7,14-15,17H,5H2,1-3H3/t7-,13-/m0/s1
Standard InChI Key: FQHKKOGWSXLRAC-CPFSXVBKSA-N
Associated Targets(non-human)
Tritrichomonas suis 162 Activities
Candida albicans 78123 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Escherichia coli 133304 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Bacillus spizizenii 1898 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: 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: 268.26 | Molecular Weight (Monoisotopic): 268.0947 | AlogP: 0.66 | #Rotatable Bonds: 2 |
| Polar Surface Area: 96.22 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.89 | CX Basic pKa: | CX LogP: 1.95 | CX LogD: 1.95 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.68 | Np Likeness Score: 1.71 |
References
| 1. Chaudhary NK, Pitt JI, Lacey E, Crombie A, Vuong D, Piggott AM, Karuso P.. (2018) Banksialactones and Banksiamarins: Isochromanones and Isocoumarins from an Australian Fungus, Aspergillus banksianus., 81 (7): [PMID:29920099] [10.1021/acs.jnatprod.7b00816] |
Source
Source(1):