1-deoxy-D-sorbose

ID: ALA4525067

Cas Number: 64520-56-5

PubChem CID: 22800170

Max Phase: Preclinical

Molecular Formula: C6H12O5

Molecular Weight: 164.16

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CC(=O)[C@H](O)[C@@H](O)[C@H](O)CO

Standard InChI:  InChI=1S/C6H12O5/c1-3(8)5(10)6(11)4(9)2-7/h4-7,9-11H,2H2,1H3/t4-,5+,6+/m1/s1

Standard InChI Key:  IXDZFGATLNCIOI-SRQIZXRXSA-N

Molfile:  

 
     RDKit          2D

 11 10  0  0  0  0  0  0  0  0999 V2000
    4.0210  -15.2446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2509  -14.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6595  -13.8305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6595  -15.2446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2509  -15.9536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4767  -15.2446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8852  -15.9536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8852  -14.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4337  -14.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0210  -13.8305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7024  -14.5410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  6
  2  4  1  0
  4  5  1  6
  4  6  1  0
  6  7  1  1
  6  8  1  0
  9 10  2  0
  2  9  1  0
  1  9  1  0
  8 11  1  0
M  END

Alternative Forms

1. Parent:

   

   ALA4525067

   Methylxylose

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 164.16

Molecular Weight (Monoisotopic): 164.0685

AlogP: -2.35

#Rotatable Bonds: 4

Polar Surface Area: 97.99

Molecular Species: NEUTRAL

HBA: 5

HBD: 4

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 4

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 12.23

CX Basic pKa: ┄

CX LogP: -2.45

CX LogD: -2.45

Aromatic Rings: ┄

Heavy Atoms: 11

QED Weighted: 0.37

Np Likeness Score: 1.52

References

1. Yoshihara A, Sakoguchi H, Shintani T, Fleet GWJ, Izumori K, Sato M..  (2019)  Growth inhibition by 1-deoxy-d-allulose, a novel bioactive deoxy sugar, screened using Caenorhabditis elegans assay.,  29  (17): [PMID:31345631] [10.1016/j.bmcl.2019.07.017]

Source

Source(1):

• Scientific Literature