ID: ALA1215040
Chembl Id: CHEMBL1215040
Cas Number: 554-87-0
PubChem CID: 12311284
Max Phase: Preclinical
Molecular Formula: C16H20O8
Molecular Weight: 340.33
Molecule Type: Small molecule
Associated Items:
Synonyms: Linocinnamarin | LINOCINNAMARIN|554-87-0|2-Propenoic acid, 3-[4-(beta-D-glucopyranosyloxy)phenyl]-, methyl ester, (2E)-|(E)-Methyl 3-(4-(((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydro-2H-pyran-2-yl)oxy)phenyl)acrylate|CHEMBL1215040|DTXSID601184685|3-[4-(beta-D-Glucopyranosyloxy)phenyl]acrylic acid methyl ester|HY-N11887|NCGC00385566-01|CS-0887966|methyl (E)-3-[4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]prop-2-enoate
Canonical SMILES: COC(=O)/C=C/c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1
Standard InChI: InChI=1S/C16H20O8/c1-22-12(18)7-4-9-2-5-10(6-3-9)23-16-15(21)14(20)13(19)11(8-17)24-16/h2-7,11,13-17,19-21H,8H2,1H3/b7-4+/t11-,13-,14+,15-,16-/m1/s1
Standard InChI Key: KPYQJVYNSWDFQU-ORXIWHNOSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 340.33 | Molecular Weight (Monoisotopic): 340.1158 | AlogP: -0.95 | #Rotatable Bonds: 5 |
| Polar Surface Area: 125.68 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.20 | CX Basic pKa: ┄ | CX LogP: -0.06 | CX LogD: -0.06 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.40 | Np Likeness Score: 1.67 |
| 1. Ninomiya M, Itoh T, Ishikawa S, Saiki M, Narumiya K, Yasuda M, Koshikawa K, Nozawa Y, Koketsu M.. (2010) Phenolic constituents isolated from Fragaria ananassa Duch. inhibit antigen-stimulated degranulation through direct inhibition of spleen tyrosine kinase activation., 18 (16): [PMID:20663674] [10.1016/j.bmc.2010.06.083] |
Source(1):
