Np mrd loader

Showing NP-Card for Scyllo-Inositol (NP0002619)

Jump To Section:
IdentificationSpectraBioTaxonomyChemoTaxonomyPhysical propertiesLinksReferencesXML
Record Information
Version1.0
Created at2020-11-23 18:25:24 UTC
Updated at2021-08-12 19:51:40 UTC
NP-MRD IDNP0002619
Secondary Accession NumbersNone
Natural Product Identification
Common NameScyllo-Inositol
Provided ByBMRBBMRB logo
DescriptionScyllo-Inositol, also known as cocositol or quercinitol, belongs to the class of organic compounds known as cyclohexanols. Cyclohexanols are compounds containing an alcohol group attached to a cyclohexane ring. Scyllo-Inositol exists in all living organisms, ranging from bacteria to humans. Scyllo-Inositol is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Scyllo-Inositol is found in Arabidopsis thaliana, Cornus florida, Daphnia pulex, Helinus integrifolius, Litoria verreauxii, Marsdenia tomentosa, Pycnandra acuminata and Rhynchosia beddomei. It was first documented in 2004 (PMID: 15340856). Based on a literature review a small amount of articles have been published on scyllo-Inositol (PMID: 17984079) (PMID: 16767098) (PMID: 24352657) (PMID: 34384010) (PMID: 34270897) (PMID: 34224896).
Structure
Thumb
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for NP0002619 (Scyllo-Inositol)


     RDKit          2D

 24 24  0  0  0  0  0  0  0  0999 V2000
    2.6491   -0.9642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4895   -2.7762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1595   -1.8121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6491    0.9642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4895    2.7762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1595    1.8121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0586   -0.4512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6491    0.9642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1595   -1.8121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6386   -3.7404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4895   -2.7762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4200   -3.2893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6491   -0.9642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0586    0.4512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1595    1.8121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6386    3.7404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4895    2.7762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4200    3.2893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11  2  1  0
  1 13  1  0
  2 14  1  6
  3 15  1  1
  4 16  1  0
  5 17  1  6
  6 18  1  0
  7 19  1  1
  8 20  1  0
  9 21  1  6
 10 22  1  0
 11 23  1  1
 12 24  1  0
M  END
Download

3D MOL for NP0002619 (Scyllo-Inositol)

NP0002619
     RDKit          3D

 24 24  0  0  0  0  0  0  0  0999 V2000
   -0.1313   -2.1063    1.3292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1800   -1.4621    0.0676 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3861   -0.6197   -0.0434 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0125   -0.8334   -1.2882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2444    0.8310    0.1797 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9184    1.2693    1.3351 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1677    1.3306    0.3099 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1466    2.7056    0.0797 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1043    0.5956   -0.6039 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3959    1.0919   -0.4290 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1287   -0.8487   -0.1841 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8619   -1.5254   -1.1897 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8006   -2.2322    1.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2998   -2.3327   -0.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1382   -1.0013    0.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7515   -1.4567   -1.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7047    1.4263   -0.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6871    1.8265    1.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5038    1.1770    1.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    3.0363   -0.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8599    0.7233   -1.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4935    1.6731    0.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8074   -0.9001    0.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2470   -2.3680   -0.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11  2  1  0
  1 13  1  0
  2 14  1  6
  3 15  1  1
  4 16  1  0
  5 17  1  6
  6 18  1  0
  7 19  1  1
  8 20  1  0
  9 21  1  6
 10 22  1  0
 11 23  1  1
 12 24  1  0
M  END
Download

3D SDF for NP0002619 (Scyllo-Inositol)


     RDKit          2D

 24 24  0  0  0  0  0  0  0  0999 V2000
    2.6491   -0.9642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4895   -2.7762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1595   -1.8121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6491    0.9642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4895    2.7762    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7500    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1595    1.8121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0586   -0.4512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6491    0.9642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1595   -1.8121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6386   -3.7404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4895   -2.7762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4200   -3.2893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6491   -0.9642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0586    0.4512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1595    1.8121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6386    3.7404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4895    2.7762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4200    3.2893    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11  2  1  0
  1 13  1  0
  2 14  1  6
  3 15  1  1
  4 16  1  0
  5 17  1  6
  6 18  1  0
  7 19  1  1
  8 20  1  0
  9 21  1  6
 10 22  1  0
 11 23  1  1
 12 24  1  0
M  END
> <DATABASE_ID>
NP0002619

> <DATABASE_NAME>
NP-MRD

> <SMILES>
O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3+,4+,5-,6-

> <INCHI_KEY>
CDAISMWEOUEBRE-CDRYSYESSA-N

> <FORMULA>
C6H12O6

> <MOLECULAR_WEIGHT>
180.1559

> <EXACT_MASS>
180.063388116

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_POLARIZABILITY>
16.13060151121906

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1r,2r,3r,4r,5r,6r)-cyclohexane-1,2,3,4,5,6-hexol

> <ALOGPS_LOGP>
-2.59

> <JCHEM_LOGP>
-3.782009652

> <ALOGPS_LOGS>
0.43

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.908097249605351

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.285497953856298

> <JCHEM_PKA_STRONGEST_BASIC>
-3.645759838065448

> <JCHEM_POLAR_SURFACE_AREA>
121.38000000000001

> <JCHEM_REFRACTIVITY>
35.775

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.85e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
scyllo-inositol

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0002619 (Scyllo-Inositol)

NP0002619
     RDKit          3D

 24 24  0  0  0  0  0  0  0  0999 V2000
   -0.1313   -2.1063    1.3292 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1800   -1.4621    0.0676 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3861   -0.6197   -0.0434 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0125   -0.8334   -1.2882 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2444    0.8310    0.1797 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9184    1.2693    1.3351 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1677    1.3306    0.3099 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1466    2.7056    0.0797 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1043    0.5956   -0.6039 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3959    1.0919   -0.4290 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1287   -0.8487   -0.1841 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8619   -1.5254   -1.1897 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8006   -2.2322    1.6281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2998   -2.3327   -0.6466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1382   -1.0013    0.7120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7515   -1.4567   -1.2423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7047    1.4263   -0.6644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6871    1.8265    1.1451 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5038    1.1770    1.3432 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9368    3.0363   -0.3908 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8599    0.7233   -1.6759 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4935    1.6731    0.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8074   -0.9001    0.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2470   -2.3680   -0.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 11  2  1  0
  1 13  1  0
  2 14  1  6
  3 15  1  1
  4 16  1  0
  5 17  1  6
  6 18  1  0
  7 19  1  1
  8 20  1  0
  9 21  1  6
 10 22  1  0
 11 23  1  1
 12 24  1  0
M  END
Download

PDB for NP0002619 (Scyllo-Inositol)

HEADER    PROTEIN                                 07-NOV-19   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-NOV-19         0                                  
HETATM    1  O   UNK     0      -2.665   1.541   0.000  0.00  0.00           O+0
HETATM    2  O   UNK     0      -2.666  -1.538   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0       2.662   1.538   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       2.664  -1.535   0.000  0.00  0.00           O+0
HETATM    5  O   UNK     0      -0.002  -3.076   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -1.336   0.771   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.336  -0.769   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.002  -1.539   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.331  -0.769   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.332   0.771   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.002   1.541   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.002   3.076   0.000  0.00  0.00           O+0
CONECT    1    6                                                            
CONECT    2    7                                                            
CONECT    3   10                                                            
CONECT    4    9                                                            
CONECT    5    8                                                            
CONECT    6    7   11    1                                                  
CONECT    7    6    8    2                                                  
CONECT    8    7    9    5                                                  
CONECT    9    8   10    4                                                  
CONECT   10    9   11    3                                                  
CONECT   11    6   10   12                                                  
CONECT   12   11                                                            
MASTER        0    0    0    0    0    0    0    0   12    0   24    0
END
Download

3D PDB for NP0002619 (Scyllo-Inositol)

COMPND    NP0002619
HETATM    1  O1  UNL     1      -0.131  -2.106   1.329  1.00  0.00           O  
HETATM    2  C1  UNL     1      -0.180  -1.462   0.068  1.00  0.00           C  
HETATM    3  C2  UNL     1      -1.386  -0.620  -0.043  1.00  0.00           C  
HETATM    4  O2  UNL     1      -2.012  -0.833  -1.288  1.00  0.00           O  
HETATM    5  C3  UNL     1      -1.244   0.831   0.180  1.00  0.00           C  
HETATM    6  O3  UNL     1      -1.918   1.269   1.335  1.00  0.00           O  
HETATM    7  C4  UNL     1       0.168   1.331   0.310  1.00  0.00           C  
HETATM    8  O4  UNL     1       0.147   2.706   0.080  1.00  0.00           O  
HETATM    9  C5  UNL     1       1.104   0.596  -0.604  1.00  0.00           C  
HETATM   10  O5  UNL     1       2.396   1.092  -0.429  1.00  0.00           O  
HETATM   11  C6  UNL     1       1.129  -0.849  -0.184  1.00  0.00           C  
HETATM   12  O6  UNL     1       1.862  -1.525  -1.190  1.00  0.00           O  
HETATM   13  H1  UNL     1       0.801  -2.232   1.628  1.00  0.00           H  
HETATM   14  H2  UNL     1      -0.300  -2.333  -0.647  1.00  0.00           H  
HETATM   15  H3  UNL     1      -2.138  -1.001   0.712  1.00  0.00           H  
HETATM   16  H4  UNL     1      -2.752  -1.457  -1.242  1.00  0.00           H  
HETATM   17  H5  UNL     1      -1.705   1.426  -0.664  1.00  0.00           H  
HETATM   18  H6  UNL     1      -2.687   1.826   1.145  1.00  0.00           H  
HETATM   19  H7  UNL     1       0.504   1.177   1.343  1.00  0.00           H  
HETATM   20  H8  UNL     1       0.937   3.036  -0.391  1.00  0.00           H  
HETATM   21  H9  UNL     1       0.860   0.723  -1.676  1.00  0.00           H  
HETATM   22  H10 UNL     1       2.493   1.673   0.349  1.00  0.00           H  
HETATM   23  H11 UNL     1       1.807  -0.900   0.716  1.00  0.00           H  
HETATM   24  H12 UNL     1       2.247  -2.368  -0.836  1.00  0.00           H  
CONECT    1    2   13
CONECT    2    3   11   14
CONECT    3    4    5   15
CONECT    4   16
CONECT    5    6    7   17
CONECT    6   18
CONECT    7    8    9   19
CONECT    8   20
CONECT    9   10   11   21
CONECT   10   22
CONECT   11   12   23
CONECT   12   24
END
Download

SMILES for NP0002619 (Scyllo-Inositol)

O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
Download

INCHI for NP0002619 (Scyllo-Inositol)

InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3+,4+,5-,6-
Download
View in JSmol
Synonyms
ValueSource
(1R,2R,3R,4R,5R,6R)-Cyclohexane-1,2,3,4,5,6-hexolChEBI
1,3,5/2,4,6-cyclohexanehexolChEBI
CocositolChEBI
QuercinitolChEBI
ScyllitolChEBI
Scyllo-cyclohexanehexolHMDB
scyllo-InositolHMDB
Chemical FormulaC6H12O6
Average Mass180.1559 Da
Monoisotopic Mass180.06339 Da
IUPAC Name(1r,2r,3r,4r,5r,6r)-cyclohexane-1,2,3,4,5,6-hexol
Traditional Namescyllo-inositol
CAS Registry NumberNot Available
SMILES
O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
InChI Identifier
InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3+,4+,5-,6-
InChI KeyCDAISMWEOUEBRE-CDRYSYESSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, experimental)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Arabidopsis thalianaLOTUS Database
Citrus sinensisKNApSAcK Database
Cornus floridaLOTUS Database
Daphnia pulexLOTUS Database
Helinus integrifoliusLOTUS Database
Litoria verreauxiiLOTUS Database
Marsdenia tomentosaLOTUS Database
Medicago sativaKNApSAcK Database
Murraya paniculataKNApSAcK Database
Pycnandra acuminataLOTUS Database
Rhynchosia beddomeiLOTUS Database
Species Where Detected
Species NameSourceReference
Homo sapiens (Urine)KNApSAcK Database
Chemical Taxonomy
Description Belongs to the class of organic compounds known as cyclohexanols. Cyclohexanols are compounds containing an alcohol group attached to a cyclohexane ring.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassAlcohols and polyols
Direct ParentCyclohexanols
Alternative Parents
Substituents
  • Cyclohexanol
  • Sugar alcohol
  • Cyclitol or derivatives
  • Cyclic alcohol
  • Polyol
  • Hydrocarbon derivative
  • Aliphatic homomonocyclic compound
Molecular FrameworkAliphatic homomonocyclic compounds
External Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-2.6ALOGPS
logP-3.8ChemAxon
logS0.43ALOGPS
pKa (Strongest Acidic)12.29ChemAxon
pKa (Strongest Basic)-3.6ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area121.38 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity35.78 m³·mol⁻¹ChemAxon
Polarizability16.13 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDHMDB0006088
DrugBank IDDB03106
Phenol Explorer Compound IDNot Available
FoodDB IDFDB023828
KNApSAcK IDC00052408
Chemspider ID10254646
KEGG Compound IDC06153
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkScyllo-Inositol
METLIN IDNot Available
PubChem CompoundNot Available
PDB ID2H3
ChEBI ID10642
Good Scents IDrw1906821
References
General References
  1. Ulrich EL, Akutsu H, Doreleijers JF, Harano Y, Ioannidis YE, Lin J, Livny M, Mading S, Maziuk D, Miller Z, Nakatani E, Schulte CF, Tolmie DE, Kent Wenger R, Yao H, Markley JL: BioMagResBank. Nucleic Acids Res. 2008 Jan;36(Database issue):D402-8. doi: 10.1093/nar/gkm957. Epub 2007 Nov 4. [PubMed:17984079 ]
  2. Viola A, Nicoli F, Denis B, Confort-Gouny S, Le Fur Y, Ranjeva JP, Viout P, Cozzone PJ: High cerebral scyllo-inositol: a new marker of brain metabolism disturbances induced by chronic alcoholism. MAGMA. 2004 Sep;17(1):47-61. doi: 10.1007/s10334-004-0044-x. Epub 2004 Aug 31. [PubMed:15340856 ]
  3. McLaurin J, Kierstead ME, Brown ME, Hawkes CA, Lambermon MH, Phinney AL, Darabie AA, Cousins JE, French JE, Lan MF, Chen F, Wong SS, Mount HT, Fraser PE, Westaway D, St George-Hyslop P: Cyclohexanehexol inhibitors of Abeta aggregation prevent and reverse Alzheimer phenotype in a mouse model. Nat Med. 2006 Jul;12(7):801-8. doi: 10.1038/nm1423. Epub 2006 Jun 11. [PubMed:16767098 ]
  4. Lai AY, Lan CP, Hasan S, Brown ME, McLaurin J: scyllo-Inositol promotes robust mutant Huntingtin protein degradation. J Biol Chem. 2014 Feb 7;289(6):3666-76. doi: 10.1074/jbc.M113.501635. Epub 2013 Dec 18. [PubMed:24352657 ]
  5. Jaradat N, Ghanim M, Abualhasan MN, Rajab A, Kojok B, Abed R, Mousa A, Arar M: Chemical compositions, antibacterial, antifungal and cytotoxic effects of Alhagi mannifera five extracts. J Complement Integr Med. 2021 Aug 12. pii: jcim-2021-0206. doi: 10.1515/jcim-2021-0206. [PubMed:34384010 ]
  6. Haonon O, Liu Z, Dangtakot R, Intuyod K, Pinlaor P, Puapairoj A, Cha'on U, Sengthong C, Pongking T, Onsurathum S, Yingklang M, Phetcharaburanin J, Li JV, Pinlaor S: Opisthorchis viverrini Infection Induces Metabolic and Fecal Microbial Disturbances in Association with Liver and Kidney Pathologies in Hamsters. J Proteome Res. 2021 Aug 6;20(8):3940-3951. doi: 10.1021/acs.jproteome.1c00246. Epub 2021 Jul 16. [PubMed:34270897 ]
  7. Ramp P, Lehnert A, Matamouros S, Wirtz A, Baumgart M, Bott M: Metabolic engineering of Corynebacterium glutamicum for production of scyllo-inositol, a drug candidate against Alzheimer's disease. Metab Eng. 2021 Sep;67:173-185. doi: 10.1016/j.ymben.2021.06.011. Epub 2021 Jul 2. [PubMed:34224896 ]