| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4203404
Max Phase: Preclinical
Molecular Formula: C20H23NO12
Molecular Weight: 469.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1N[C@@H]2C(=C[C@H](O)[C@@H](O)[C@H]2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2cc3c(c(O)c21)OCO3
Standard InChI: InChI=1S/C20H23NO12/c22-3-9-13(25)15(27)16(28)20(32-9)33-18-11-6(1-7(23)12(18)24)5-2-8-17(31-4-30-8)14(26)10(5)19(29)21-11/h1-2,7,9,11-13,15-16,18,20,22-28H,3-4H2,(H,21,29)/t7-,9+,11+,12+,13+,15-,16+,18-,20-/m0/s1
Standard InChI Key: OHMFFIAKCHSDEB-QGPDEPKMSA-N
Associated Targets(non-human)
Agrobacterium tumefaciens 620 Activities
Molecule Features
| Natural Product: Yes | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 469.40 | Molecular Weight (Monoisotopic): 469.1220 | AlogP: -3.46 | #Rotatable Bonds: 3 |
| Polar Surface Area: 207.63 | Molecular Species: NEUTRAL | HBA: 12 | HBD: 8 |
| #RO5 Violations: 2 | HBA (Lipinski): 13 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 8.44 | CX Basic pKa: | CX LogP: -2.69 | CX LogD: -2.72 |
| Aromatic Rings: 1 | Heavy Atoms: 33 | QED Weighted: 0.22 | Np Likeness Score: 2.36 |
References
| 1. Nair JJ, Wilhelm A, Bonnet SL, van Staden J.. (2017) Antibacterial constituents of the plant family Amaryllidaceae., 27 (22): [PMID:29033234] [10.1016/j.bmcl.2017.09.052] |
Source
Source(1):