ID: ALA1222253
Chembl Id: CHEMBL1222253
Cas Number: 10548-61-5
PubChem CID: 151522
Max Phase: Preclinical
Molecular Formula: C12H16O5
Molecular Weight: 240.25
Molecule Type: Small molecule
Associated Items:
Synonyms: Benzyl Beta-D-Xyloside | 10548-61-5|benzyl beta-D-xylopyranoside|Benzyl b-D-xylopyranoside|Benzyl beta-D-xyloside|(2R,3R,4S,5R)-2-phenylmethoxyoxane-3,4,5-triol|Benzyl-beta-D-xyloside|benzyl pentopyranoside|SCHEMBL3954465|CHEMBL1222253|DTXSID90909558|beta-D-Xylopyranoside, phenylmethyl
Canonical SMILES: O[C@@H]1[C@@H](O)[C@H](OCc2ccccc2)OC[C@H]1O
Standard InChI: InChI=1S/C12H16O5/c13-9-7-17-12(11(15)10(9)14)16-6-8-4-2-1-3-5-8/h1-5,9-15H,6-7H2/t9-,10+,11-,12-/m1/s1
Standard InChI Key: XUGMDBJXWCFLRQ-WRWGMCAJSA-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: 240.25 | Molecular Weight (Monoisotopic): 240.0998 | AlogP: -0.36 | #Rotatable Bonds: 3 |
| Polar Surface Area: 79.15 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.25 | CX Basic pKa: ┄ | CX LogP: 0.07 | CX LogD: 0.07 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.67 | Np Likeness Score: 1.39 |
| 1. Lairson LL, Watts AG, Wakarchuk WW, Withers SG.. (2006) Using substrate engineering to harness enzymatic promiscuity and expand biological catalysis., 2 (12): [PMID:17057723] [10.1038/nchembio828] |
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