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benzyl beta-D-cellobioside 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:
Names and Identifiers 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
Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: 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
Calculated Properties Molecular Weight: 432.42Molecular Weight (Monoisotopic): 432.1632AlogP: -3.17#Rotatable Bonds: 7Polar Surface Area: 178.53Molecular Species: NEUTRALHBA: 11HBD: 7#RO5 Violations: 2HBA (Lipinski): 11HBD (Lipinski): 7#RO5 Violations (Lipinski): 2CX Acidic pKa: 11.94CX Basic pKa: ┄CX LogP: -2.34CX LogD: -2.34Aromatic Rings: 1Heavy Atoms: 30QED Weighted: 0.23Np Likeness Score: 1.55
References 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 ]