| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Dehydrorosin
ID: ALA5281189
Chembl Id: CHEMBL5281189
Max Phase: Preclinical
Molecular Formula: C19H16O8
Molecular Weight: 372.33
Associated Items:
Names and Identifiers
Canonical SMILES: COc1cc(OC(C)=O)c2c(c1)C1(C=C(OC(C)=O)C(=O)C=C1C)OC2=O
Standard InChI: InChI=1S/C19H16O8/c1-9-5-14(22)16(26-11(3)21)8-19(9)13-6-12(24-4)7-15(25-10(2)20)17(13)18(23)27-19/h5-8H,1-4H3
Standard InChI Key: YNZIZOIKJNJMKU-UHFFFAOYSA-N
Alternative Forms
Associated Targets(Human)
POLA1 Tclin DNA polymerase alpha subunit (225 Activities)
Molecule Features
| Natural Product: No | 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 |
|---|
Calculated Properties
| Molecular Weight: 372.33 | Molecular Weight (Monoisotopic): 372.0845 | AlogP: 1.96 | #Rotatable Bonds: 3 |
| Polar Surface Area: 105.20 | Molecular Species: NEUTRAL | HBA: 8 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 1.46 | CX LogD: 1.46 |
| Aromatic Rings: 1 | Heavy Atoms: 27 | QED Weighted: 0.59 | Np Likeness Score: 1.24 |
References
| 1. Chen C, He L.. (2020) Advances in research of spirodienone and its derivatives: Biological activities and synthesis methods., 203 [PMID:32698113] [10.1016/j.ejmech.2020.112577] |
Source
Source(1):