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)

lgtC Alpha 1,4 galactosyltransferase (29 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 432.42Molecular Weight (Monoisotopic): 432.1632AlogP: -3.17#Rotatable Bonds: 7
Polar Surface Area: 178.53Molecular Species: NEUTRALHBA: 11HBD: 7
#RO5 Violations: 2HBA (Lipinski): 11HBD (Lipinski): 7#RO5 Violations (Lipinski): 2
CX Acidic pKa: 11.94CX Basic pKa: CX LogP: -2.34CX LogD: -2.34
Aromatic 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.,  (12): [PMID:17057723] [10.1038/nchembio828]

Source