ID: ALA1222252
Chembl Id: CHEMBL1222252
Cas Number: 6992-65-0
PubChem CID: 9549263
Max Phase: Preclinical
Molecular Formula: C19H28O11
Molecular Weight: 432.42
Molecule Type: Small molecule
Associated Items:
Synonyms: Benzyl Beta-D-Cellobioside | Benzyl beta-cellobioside|Benzyl beta-D-cellobioside|6992-65-0|beta-D-Glucopyranoside, phenylmethyl 4-O-beta-D-glucopyranosyl-|CHEMBL1222252|DTXSID70990186|Benzyl 4-O-hexopyranosylhexopyranoside
Canonical SMILES: OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OCc3ccccc3)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O
Standard InChI: InChI=1S/C19H28O11/c20-6-10-12(22)13(23)15(25)19(28-10)30-17-11(7-21)29-18(16(26)14(17)24)27-8-9-4-2-1-3-5-9/h1-5,10-26H,6-8H2/t10-,11-,12-,13+,14-,15-,16-,17-,18-,19+/m1/s1
Standard InChI Key: UMOKGHPPSFCSDC-YVSFIXKFSA-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: 432.42 | Molecular Weight (Monoisotopic): 432.1632 | AlogP: -3.17 | #Rotatable Bonds: 7 |
| Polar Surface Area: 178.53 | Molecular Species: NEUTRAL | HBA: 11 | HBD: 7 |
| #RO5 Violations: 2 | HBA (Lipinski): 11 | HBD (Lipinski): 7 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 11.94 | CX Basic pKa: ┄ | CX LogP: -2.34 | CX LogD: -2.34 |
| Aromatic Rings: 1 | Heavy Atoms: 30 | QED Weighted: 0.23 | Np Likeness Score: 1.55 |
| 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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