ID: ALA3609099
Max Phase: Preclinical
Molecular Formula: C13H18O7
Molecular Weight: 286.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: OC[C@H]1O[C@@H](OCc2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O
Standard InChI: InChI=1S/C13H18O7/c14-5-9-10(16)11(17)12(18)13(20-9)19-6-7-1-3-8(15)4-2-7/h1-4,9-18H,5-6H2/t9-,10-,11+,12-,13-/m1/s1
Standard InChI Key: WGBHVCJJFIVFAL-UJPOAAIJSA-N
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: 286.28 | Molecular Weight (Monoisotopic): 286.1053 | AlogP: -1.29 | #Rotatable Bonds: 4 |
| Polar Surface Area: 119.61 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.48 | CX Basic pKa: | CX LogP: -0.87 | CX LogD: -0.87 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.47 | Np Likeness Score: 1.82 |
References
| 1. Gođevac D, Stanković J, Novaković M, Anđelković B, Dajić-Stevanović Z, Petrović M, Stanković M.. (2015) Phenolic Compounds from Atriplex littoralis and Their Radiation-Mitigating Activity., 78 (9): [PMID:26290401] [10.1021/acs.jnatprod.5b00273] |
Source
Source(1):