ID: ALA4569028
Chembl Id: CHEMBL4569028
PubChem CID: 155550709
Max Phase: Preclinical
Molecular Formula: C15H16O5
Molecular Weight: 276.29
Molecule Type: Unknown
Associated Items:
Canonical SMILES: Cc1cc(O)c2c(c1)[C@H](O)[C@H]1C=C[C@H](O)[C@@H](O)[C@@H]1C2=O
Standard InChI: InChI=1S/C15H16O5/c1-6-4-8-11(10(17)5-6)15(20)12-7(13(8)18)2-3-9(16)14(12)19/h2-5,7,9,12-14,16-19H,1H3/t7-,9-,12+,13+,14+/m0/s1
Standard InChI Key: DCWFHKXKKWCTRD-RKLKDSAASA-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: Unknown | 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: 276.29 | Molecular Weight (Monoisotopic): 276.0998 | AlogP: 0.45 | #Rotatable Bonds: ┄ |
| Polar Surface Area: 97.99 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.67 | CX Basic pKa: ┄ | CX LogP: 0.73 | CX LogD: 0.71 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.52 | Np Likeness Score: 1.99 |
| 1. Li SJ, Zhang X, Wang XH, Zhao CQ.. (2018) Novel natural compounds from endophytic fungi with anticancer activity., 156 [PMID:30015071] [10.1016/j.ejmech.2018.07.015] |
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