Ethyl-beta-D-galactoside

ID: ALA4066285

Cas Number: 18997-88-1

PubChem CID: 5317246

Max Phase: Preclinical

Molecular Formula: C8H16O6

Molecular Weight: 208.21

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CCO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O

Standard InChI:  InChI=1S/C8H16O6/c1-2-13-8-7(12)6(11)5(10)4(3-9)14-8/h4-12H,2-3H2,1H3/t4-,5+,6+,7-,8-/m1/s1

Standard InChI Key:  WYUFTYLVLQZQNH-DWOUCZDBSA-N

Molfile:  

     RDKit          2D

 14 14  0  0  0  0  0  0  0  0999 V2000
   29.3130  -11.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   29.3130  -12.5335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0249  -12.9419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7370  -12.5335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.7370  -11.7085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   30.0249  -11.2918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.4527  -11.2981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   30.0249  -13.7669    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.5990  -12.9470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   28.5973  -11.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   28.5949  -10.4731    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   31.4551  -10.4731    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   32.1708  -10.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   31.4509  -12.9470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  1  6  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  5  7  1  1
  3  8  1  1
  2  9  1  1
  1 10  1  1
 10 11  1  0
  7 12  1  0
 12 13  1  0
  4 14  1  6
M  END

Alternative Forms

1. Parent:

   

   ALA4066285

   Ethyl Beta-D-Galactopyranoside

Molecule Features

Natural Product: Yes

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

Calculated Properties

Molecular Weight: 208.21

Molecular Weight (Monoisotopic): 208.0947

AlogP: -2.18

#Rotatable Bonds: 3

Polar Surface Area: 99.38

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.21

CX Basic pKa: ┄

CX LogP: -1.93

CX LogD: -1.93

Aromatic Rings: ┄

Heavy Atoms: 14

QED Weighted: 0.42

Np Likeness Score: 2.35

References

1. Romero-Benavides JC, Ruano AL, Silva-Rivas R, Castillo-Veintimilla P, Vivanco-Jaramillo S, Bailon-Moscoso N..  (2017)  Medicinal plants used as anthelmintics: Ethnomedical, pharmacological, and phytochemical studies.,  129  [PMID:28231520] [10.1016/j.ejmech.2017.02.005]

Source

Source(1):

• Scientific Literature