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ID: ALA4444683
Max Phase: Preclinical
Molecular Formula: C18H21NO5
Molecular Weight: 331.37
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc(C2NCCc3cc(O)c(O)cc32)cc(OC)c1OC
Standard InChI: InChI=1S/C18H21NO5/c1-22-15-7-11(8-16(23-2)18(15)24-3)17-12-9-14(21)13(20)6-10(12)4-5-19-17/h6-9,17,19-21H,4-5H2,1-3H3
Standard InChI Key: FLBYWUCSQUTDBU-UHFFFAOYSA-N
Associated Targets(Human)
Beta-1 adrenergic receptor 6630 Activities
Alpha-1b adrenergic receptor 2912 Activities
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Beta-2 adrenergic receptor 11824 Activities
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 331.37 | Molecular Weight (Monoisotopic): 331.1420 | AlogP: 2.36 | #Rotatable Bonds: 4 |
| Polar Surface Area: 80.18 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.41 | CX Basic pKa: 7.57 | CX LogP: 2.28 | CX LogD: 1.87 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.75 | Np Likeness Score: 0.83 |
References
| 1. Yang EL, Sun B, Huang ZY, Lin JG, Jiao B, Xiang L.. (2019) Synthesis, Purification, and Selective β2-AR Agonist and Bronchodilatory Effects of Catecholic Tetrahydroisoquinolines from Portulaca oleracea., 82 (11): [PMID:31625751] [10.1021/acs.jnatprod.9b00418] |
Source
Source(1):