ID: ALA449315
Chembl Id: CHEMBL449315
PubChem CID: 10705785
Max Phase: Preclinical
Molecular Formula: C13H14O5
Molecular Weight: 250.25
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1cc(O)c2c(c1C)C(C(C)=O)COC2=O
Standard InChI: InChI=1S/C13H14O5/c1-6-10(17-3)4-9(15)12-11(6)8(7(2)14)5-18-13(12)16/h4,8,15H,5H2,1-3H3
Standard InChI Key: WDZKVEWQIUSSSX-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 250.25 | Molecular Weight (Monoisotopic): 250.0841 | AlogP: 1.55 | #Rotatable Bonds: 2 |
| Polar Surface Area: 72.83 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 9.98 | CX Basic pKa: ┄ | CX LogP: 2.23 | CX LogD: 2.23 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.81 | Np Likeness Score: 1.73 |
| 1. Whyte AC, Gloer JB, Scott JA, Malloch D.. (1996) Cercophorins A-C: novel antifungal and cytotoxic metabolites from the coprophilous fungus Cercophora areolata., 59 (8): [PMID:8792624] [10.1021/np9603232] |
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