| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA5290615
Max Phase: Preclinical
Molecular Formula: C17H16O6
Molecular Weight: 316.31
Associated Items:
Representations
Canonical SMILES: COc1ccc2c(c1O)OC1c3ccc(O)c(OC)c3OCC21
Standard InChI: InChI=1S/C17H16O6/c1-20-12-6-4-8-10-7-22-16-9(3-5-11(18)17(16)21-2)14(10)23-15(8)13(12)19/h3-6,10,14,18-19H,7H2,1-2H3
Standard InChI Key: SQRZLVUKAGAFFX-UHFFFAOYSA-N
Associated Targets(Human)
Cyclooxygenase-1 9233 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: 316.31 | Molecular Weight (Monoisotopic): 316.0947 | AlogP: 2.72 | #Rotatable Bonds: 2 |
| Polar Surface Area: 77.38 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.20 | CX Basic pKa: | CX LogP: 2.05 | CX LogD: 2.04 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.89 | Np Likeness Score: 2.26 |
References
| 1. Selvam C, Jordan BC, Prakash S, Mutisya D, Thilagavathi R.. (2017) Pterocarpan scaffold: A natural lead molecule with diverse pharmacological properties., 128 [PMID:28189086] [10.1016/j.ejmech.2017.01.023] |
Source
Source(1):