| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5183003
Max Phase: Preclinical
Molecular Formula: C14H20O4
Molecular Weight: 252.31
Associated Items:
Representations
Canonical SMILES: CCOC1OC(C)Cc2c(C)c(O)cc(OC)c21
Standard InChI: InChI=1S/C14H20O4/c1-5-17-14-13-10(6-8(2)18-14)9(3)11(15)7-12(13)16-4/h7-8,14-15H,5-6H2,1-4H3
Standard InChI Key: CLAXJTXPHPPOCK-UHFFFAOYSA-N
Associated Targets(non-human)
Lasiodiplodia theobromae 193 Activities
Molecule Features
| Natural Product: Yes | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 252.31 | Molecular Weight (Monoisotopic): 252.1362 | AlogP: 2.71 | #Rotatable Bonds: 3 |
| Polar Surface Area: 47.92 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.75 | CX Basic pKa: | CX LogP: 2.99 | CX LogD: 2.99 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.90 | Np Likeness Score: 1.95 |
References
| 1. Zhao Z, Kang K, Yue J, Ji X, Qiao H, Fan P, Zheng X.. (2021) Research progress in biological activities of isochroman derivatives., 210 [PMID:33310287] [10.1016/j.ejmech.2020.113073] |
Source
Source(1):