NP-MRD: Showing NP-Card for Coroloside (NP0084581)

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Record Information

Version

2.0

Created at

2022-04-29 05:16:54 UTC

Updated at

2022-04-29 05:16:54 UTC

NP-MRD ID

NP0084581

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Coroloside

Description

Coroloside is found in Corchorus olitorius .

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292207162D          

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M  END

     RDKit          3D

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  8 56  1  0
  8 57  1  0
 10 58  1  0
 10 59  1  0
 10 60  1  0
 11 61  1  6
 12 62  1  0
 12 63  1  0
 13 64  1  0
 13 65  1  0
 15 66  1  0
 15 67  1  0
 15 68  1  0
  4 52  1  6
 32 86  1  0
 32 87  1  0
 33 88  1  1
 34 89  1  0
 35 90  1  6
 37 91  1  6
 39 92  1  6
 40 93  1  0
 40 94  1  0
 41 95  1  0
 42 96  1  6
 43 97  1  0
 44 98  1  1
 45 99  1  0
 46100  1  1
 47101  1  0
  2 51  1  6
  1 48  1  0
  1 49  1  0
  1 50  1  0
 18 70  1  0
 22 71  1  0
 22 72  1  0
M  END


  Mrv1652304292207162D          

 51 57  0  0  1  0            999 V2000
    3.5330   -3.2587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8928   -2.5163    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1731   -1.7404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5218   -1.2340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8390   -1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0683   -2.4895    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5619   -3.1408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7912   -3.9333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1084   -4.3963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4570   -3.8899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7373   -3.1140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0816   -5.2209    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2580   -2.3340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3708   -0.9394    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9853   -1.5952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.7974   -1.4499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2655   -0.8192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0777   -0.6740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6095   -1.3047    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1413   -1.9354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4216   -1.1595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9534   -1.7902    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7655   -1.6450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2974   -2.2757    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.1095   -2.1305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6413   -2.7612    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.4534   -2.6160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3610   -3.5371    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.8928   -4.1678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6125   -4.9438    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1443   -5.5745    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.9565   -5.4293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8640   -6.3504    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.3959   -6.9811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0519   -6.4956    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.7716   -7.2715    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5201   -5.8649    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7080   -6.0101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1762   -5.3794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8004   -5.0890    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5489   -3.6824    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2686   -4.4583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0171   -3.0516    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6731   -2.5662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8610   -2.7114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3292   -2.0807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0489   -2.8566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5171   -2.2259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.7050   -2.3711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2368   -3.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4247   -3.1470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  7 11  1  0  0  0  0
  9 12  2  0  0  0  0
  6 13  1  6  0  0  0
  3 14  1  1  0  0  0
  3 15  1  0  0  0  0
 15 16  1  1  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 24 23  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  6  0  0  0
 26 28  1  0  0  0  0
 28 29  1  1  0  0  0
 30 29  1  1  0  0  0
 30 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 33 34  1  1  0  0  0
 33 35  1  0  0  0  0
 35 36  1  6  0  0  0
 35 37  1  0  0  0  0
 37 38  1  1  0  0  0
 38 39  1  0  0  0  0
 37 40  1  0  0  0  0
 30 40  1  0  0  0  0
 28 41  1  0  0  0  0
 41 42  1  1  0  0  0
 41 43  1  0  0  0  0
 24 43  1  0  0  0  0
 22 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 19 46  1  0  0  0  0
 46 47  1  1  0  0  0
 46 48  1  0  0  0  0
 15 48  1  0  0  0  0
 48 49  1  6  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
  2 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0084581

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4([H])C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@H]1C[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](C)O1)C1=CC(=O)OC1

> <INCHI_IDENTIFIER>
InChI=1S/C35H54O12/c1-17-31(47-32-30(41)29(40)28(39)25(15-36)46-32)24(37)14-27(44-17)45-20-6-9-33(2)19(13-20)4-5-23-22(33)7-10-34(3)21(8-11-35(23,34)42)18-12-26(38)43-16-18/h12,17,19-25,27-32,36-37,39-42H,4-11,13-16H2,1-3H3/t17-,19-,20+,21-,22+,23-,24+,25-,27+,28-,29+,30-,31+,32+,33+,34-,35+/m1/s1

> <INCHI_KEY>
BKLVUVLBSZAKIF-XXAGUREBSA-N

> <FORMULA>
C35H54O12

> <MOLECULAR_WEIGHT>
666.805

> <EXACT_MASS>
666.361527179

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
72.28246469154875

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(1S,2S,5S,7R,10R,11S,14R,15R)-11-hydroxy-5-{[(2R,4S,5R,6R)-4-hydroxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-2,5-dihydrofuran-2-one

> <ALOGPS_LOGP>
0.68

> <JCHEM_LOGP>
1.4732313253333351

> <ALOGPS_LOGS>
-3.56

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.202427996504698

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.182632073568046

> <JCHEM_PKA_STRONGEST_BASIC>
0.24220689832876408

> <JCHEM_POLAR_SURFACE_AREA>
184.6

> <JCHEM_REFRACTIVITY>
165.41280000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.85e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(1S,2S,5S,7R,10R,11S,14R,15R)-11-hydroxy-5-{[(2R,4S,5R,6R)-4-hydroxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-5H-furan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0       6.595  -6.083   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.267  -4.697   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.790  -3.249   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.574  -2.304   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.299  -3.168   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.727  -4.647   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.782  -5.863   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.210  -7.342   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.936  -8.206   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.720  -7.261   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       3.243  -5.813   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.886  -9.746   0.000  0.00  0.00           O+0
HETATM   13  H   UNK     0       4.215  -4.357   0.000  0.00  0.00           H+0
HETATM   14  O   UNK     0       8.159  -1.754   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       9.306  -2.978   0.000  0.00  0.00           C+0
HETATM   16  H   UNK     0      10.822  -2.707   0.000  0.00  0.00           H+0
HETATM   17  C   UNK     0       9.829  -1.529   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.345  -1.258   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      12.338  -2.436   0.000  0.00  0.00           C+0
HETATM   20  H   UNK     0      13.330  -3.613   0.000  0.00  0.00           H+0
HETATM   21  C   UNK     0      13.854  -2.164   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.846  -3.342   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      16.362  -3.071   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      17.355  -4.248   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      18.871  -3.977   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      19.864  -5.154   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      21.380  -4.883   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      19.341  -6.603   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      20.333  -7.780   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      19.810  -9.228   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      20.803 -10.406   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      22.319 -10.135   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      20.280 -11.854   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      21.272 -13.031   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      18.764 -12.125   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      18.240 -13.574   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      17.771 -10.948   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      16.255 -11.219   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      15.262 -10.042   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      18.294  -9.499   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      17.825  -6.874   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      17.301  -8.322   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      16.832  -5.696   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      14.323  -4.790   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      12.807  -5.061   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      11.814  -3.884   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      11.291  -5.332   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      10.299  -4.155   0.000  0.00  0.00           C+0
HETATM   49  H   UNK     0       8.783  -4.426   0.000  0.00  0.00           H+0
HETATM   50  C   UNK     0       9.775  -5.603   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       8.259  -5.874   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    6   51                                             
CONECT    3    2    4   14   15                                             
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    2    7   13                                             
CONECT    7    6    8   11                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10    7                                                       
CONECT   12    9                                                            
CONECT   13    6                                                            
CONECT   14    3                                                            
CONECT   15    3   16   17   48                                             
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21   46                                             
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   44                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   43                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   41                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   40                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   40                                                  
CONECT   38   37   39                                                       
CONECT   39   38                                                            
CONECT   40   37   30                                                       
CONECT   41   28   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   24                                                       
CONECT   44   22   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   19   47   48                                             
CONECT   47   46                                                            
CONECT   48   46   15   49   50                                             
CONECT   49   48                                                            
CONECT   50   48   51                                                       
CONECT   51   50    2                                                       
MASTER        0    0    0    0    0    0    0    0   51    0  114    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₅₄O₁₂

Average Mass

666.8050 Da

Monoisotopic Mass

666.36153 Da

IUPAC Name

4-[(1S,2S,5S,7R,10R,11S,14R,15R)-11-hydroxy-5-{[(2R,4S,5R,6R)-4-hydroxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]-2,5-dihydrofuran-2-one

Traditional Name

CAS Registry Number

Not Available

SMILES

[H][C@@]1(CC[C@]2(O)[C@]3([H])CC[C@]4([H])C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)O[C@H]1C[C@H](O)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](C)O1)C1=CC(=O)OC1

InChI Identifier

InChI=1S/C35H54O12/c1-17-31(47-32-30(41)29(40)28(39)25(15-36)46-32)24(37)14-27(44-17)45-20-6-9-33(2)19(13-20)4-5-23-22(33)7-10-34(3)21(8-11-35(23,34)42)18-12-26(38)43-16-18/h12,17,19-25,27-32,36-37,39-42H,4-11,13-16H2,1-3H3/t17-,19-,20+,21-,22+,23-,24+,25-,27+,28-,29+,30-,31+,32+,33+,34-,35+/m1/s1

InChI Key

BKLVUVLBSZAKIF-XXAGUREBSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Corchorus olitorius	Plant	KNApSAcK

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	0.68	ALOGPS
logP	1.47	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	7.18	ChemAxon
pKa (Strongest Basic)	0.24	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	184.6 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	165.41 m³·mol⁻¹	ChemAxon
Polarizability	72.28 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Not Available

Showing NP-Card for Coroloside (NP0084581)

MOL for NP0084581 (Coroloside)

3D MOL for NP0084581 (Coroloside)

3D SDF for NP0084581 (Coroloside)

3D-SDF for NP0084581 (Coroloside)

PDB for NP0084581 (Coroloside)

3D PDB for NP0084581 (Coroloside)

SMILES for NP0084581 (Coroloside)

INCHI for NP0084581 (Coroloside)

Structure for NP0084581 (Coroloside)

3D Structure for NP0084581 (Coroloside)