| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4109994
Max Phase: Preclinical
Molecular Formula: C12H16O7
Molecular Weight: 272.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: OCC1O[C@@H](Oc2ccc(O)cc2)C(O)[C@@H](O)[C@@H]1O
Standard InChI: InChI=1S/C12H16O7/c13-5-8-9(15)10(16)11(17)12(19-8)18-7-3-1-6(14)2-4-7/h1-4,8-17H,5H2/t8?,9-,10+,11?,12-/m1/s1
Standard InChI Key: BJRNKVDFDLYUGJ-RXUZKVILSA-N
Associated Targets(non-human)
PPO1 Polyphenol oxidase 1 (11 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: 272.25 | Molecular Weight (Monoisotopic): 272.0896 | AlogP: -1.43 | #Rotatable Bonds: 3 |
| 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: 9.82 | CX Basic pKa: | CX LogP: -0.90 | CX LogD: -0.90 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.46 | Np Likeness Score: 2.00 |
References
| 1. (2016) Heterocyclic resorcinol derivatives, preparation of same and cosmetic uses thereof, |
Source
Source(1):