| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4240467
Max Phase: Preclinical
Molecular Formula: C25H24O12
Molecular Weight: 516.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(/C=C/c1ccc(O)c(O)c1)OC1[C@H](O)CC(OC(=O)/C=C/c2ccc(O)c(O)c2)(C(=O)O)C[C@@H]1O
Standard InChI: InChI=1S/C25H24O12/c26-15-5-1-13(9-17(15)28)3-7-21(32)36-23-19(30)11-25(24(34)35,12-20(23)31)37-22(33)8-4-14-2-6-16(27)18(29)10-14/h1-10,19-20,23,26-31H,11-12H2,(H,34,35)/b7-3+,8-4+/t19-,20+,23?,25?
Standard InChI Key: IYXQRCXQQWUFQV-WSSGNCIPSA-N
Associated Targets(non-human)
Tyrosinase 438 Activities
B16-F1 104 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | 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: 516.46 | Molecular Weight (Monoisotopic): 516.1268 | AlogP: 1.03 | #Rotatable Bonds: 7 |
| Polar Surface Area: 211.28 | Molecular Species: ACID | HBA: 11 | HBD: 7 |
| #RO5 Violations: 3 | HBA (Lipinski): 12 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 3.21 | CX Basic pKa: | CX LogP: 2.16 | CX LogD: -1.30 |
| Aromatic Rings: 2 | Heavy Atoms: 37 | QED Weighted: 0.16 | Np Likeness Score: 1.48 |
References
| 1. Ha JH, Park SN.. (2018) Mechanism underlying inhibitory effect of six dicaffeoylquinic acid isomers on melanogenesis and the computational molecular modeling studies., 26 (14): [PMID:30030001] [10.1016/j.bmc.2018.07.014] |
Source
Source(1):