ID: ALA4540806
Chembl Id: CHEMBL4540806
PubChem CID: 139585060
Max Phase: Preclinical
Molecular Formula: C13H16O5
Molecular Weight: 252.27
Molecule Type: Unknown
Associated Items:
Canonical SMILES: COCC1=C2C=C(C)OC=C2[C@H](O)[C@@](C)(O)C1=O
Standard InChI: InChI=1S/C13H16O5/c1-7-4-8-9(5-17-3)11(14)13(2,16)12(15)10(8)6-18-7/h4,6,12,15-16H,5H2,1-3H3/t12-,13-/m0/s1
Standard InChI Key: OUGFFPVDQSLTII-STQMWFEESA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 252.27 | Molecular Weight (Monoisotopic): 252.0998 | AlogP: 0.44 | #Rotatable Bonds: 2 |
| Polar Surface Area: 75.99 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.17 | CX Basic pKa: ┄ | CX LogP: -0.80 | CX LogD: -0.80 |
| Aromatic Rings: ┄ | Heavy Atoms: 18 | QED Weighted: 0.75 | Np Likeness Score: 2.81 |
| 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] |
Source(1):
