| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4287381
Max Phase: Preclinical
Molecular Formula: C18H12O4
Molecular Weight: 292.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1OCc2cc(O)c(O)c3c(-c4ccccc4)ccc1c23
Standard InChI: InChI=1S/C18H12O4/c19-14-8-11-9-22-18(21)13-7-6-12(10-4-2-1-3-5-10)16(15(11)13)17(14)20/h1-8,19-20H,9H2
Standard InChI Key: MKSQIJZNEBIYIE-UHFFFAOYSA-N
Associated Targets(non-human)
Sporobolomyces salmonicolor 103 Activities
Escherichia coli 133304 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 292.29 | Molecular Weight (Monoisotopic): 292.0736 | AlogP: 3.59 | #Rotatable Bonds: 1 |
| Polar Surface Area: 66.76 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.76 | CX Basic pKa: | CX LogP: 3.56 | CX LogD: 3.54 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.53 | Np Likeness Score: 1.11 |
References
| 1. Chen Y, Paetz C, Schneider B.. (2018) Precursor-Directed Biosynthesis of Phenylbenzoisoquinolindione Alkaloids and the Discovery of a Phenylphenalenone-Based Plant Defense Mechanism., 81 (4): [PMID:29509420] [10.1021/acs.jnatprod.7b00885] |
Source
Source(1):