NP-MRD: Showing NP-Card for Cathedulin K 15 (NP0059564)

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Record Information

Version

2.0

Created at

2022-04-28 04:47:39 UTC

Updated at

2022-04-28 04:47:39 UTC

NP-MRD ID

NP0059564

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Cathedulin K 15

Description

Cathedulin K 15 is found in Catha edulis .

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282206472D          

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M  END

     RDKit          3D

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 52  8  1  0
 29 49  1  0
 16 21  1  0
 26 35  1  0
 15 67  1  0
 15 68  1  0
 15 69  1  0
 14 66  1  6
 12 62  1  6
 13 63  1  0
 13 64  1  0
 13 65  1  0
  8 61  1  6
  6 59  1  6
  7 60  1  0
  5 58  1  1
  1 55  1  0
  1 56  1  0
  1 57  1  0
 50 95  1  0
 50 96  1  0
 51 97  1  0
 41 87  1  1
 46 88  1  0
 46 89  1  0
 46 90  1  0
 47 91  1  0
 47 92  1  0
 47 93  1  0
 48 94  1  0
 36 83  1  6
 39 84  1  0
 39 85  1  0
 39 86  1  0
 35 82  1  1
 30 78  1  6
 33 79  1  0
 33 80  1  0
 33 81  1  0
 27 75  1  0
 27 76  1  0
 27 77  1  0
 25 73  1  0
 25 74  1  0
 20 72  1  0
 19 71  1  0
 18 70  1  0
 53 98  1  0
 53 99  1  0
 53100  1  0
 54101  1  0
M  END


  Mrv1652304282206472D          

 54 58  0  0  1  0            999 V2000
    0.5608   -0.7316    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7432   -1.4593    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0846   -1.6814    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6865   -1.0797    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4004   -0.2656    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4545   -0.0352    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5463    0.7947    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0684    1.3627    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8596    1.0809    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0312    0.2714    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0909    0.3457    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9479    0.7055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4320    1.4251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7813    0.4111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0559    1.9345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5918    1.8974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4252    2.0323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2395    2.8898    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2587    1.9026    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4029    2.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9842    1.4760    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4060    2.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4748    0.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0897    1.3423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8735    1.0848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0423    0.2773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4274   -0.2727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6436   -0.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4546   -0.8509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0695   -1.4668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9479   -1.5198    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1251   -1.6734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5152   -1.0769    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3428   -0.2130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3994   -1.9435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1849    1.2883    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3593    0.5383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3714   -0.0943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6161    0.8006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5833   -1.6429    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2008   -2.5312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0247   -3.3882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0949   -2.7856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5992   -2.0740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2199   -3.6524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9611   -2.9662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1181   -2.6857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5442   -3.5166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2617   -4.0256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2618   -4.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1935   -1.0760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7376   -1.8342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5277   -2.6508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4394   -2.3267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  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
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
  9 15  1  6  0  0  0
  8 16  1  1  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  1  0  0  0
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
  2 33  1  0  0  0  0
 33 34  1  0  0  0  0
  6 34  1  1  0  0  0
 33 35  1  1  0  0  0
  7 36  1  0  0  0  0
  7 37  1  1  0  0  0
  5 38  1  6  0  0  0
 38 39  1  0  0  0  0
  4 40  1  6  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 43 46  1  0  0  0  0
  3 47  1  1  0  0  0
 47 48  1  0  0  0  0
 48 49  2  0  0  0  0
 48 50  1  0  0  0  0
  1 51  1  6  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 52 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0059564

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1[C@@H](C)C(=O)O[C@@H]2[C@@H](O)[C@@H](OC(C)=O)[C@]3(CO)[C@@H](OC(=O)C(C)(C)O)[C@H](OC(C)=O)[C@H]4[C@H](OC(C)=O)[C@@]3(O[C@]4(C)COC(=O)C3=CC=CN=C13)[C@]2(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C36H47NO17/c1-15-16(2)29(43)52-26-23(42)27(51-19(5)41)35(13-38)28(53-31(45)32(6,7)46)24(49-17(3)39)21-25(50-18(4)40)36(35,34(26,9)47)54-33(21,8)14-48-30(44)20-11-10-12-37-22(15)20/h10-12,15-16,21,23-28,38,42,46-47H,13-14H2,1-9H3/t15-,16-,21+,23-,24-,25?,26-,27-,28+,33-,34-,35-,36-/m1/s1

> <INCHI_KEY>
DAIBOXGEIUPRIR-JFGBJBGWSA-N

> <FORMULA>
C36H47NO17

> <MOLECULAR_WEIGHT>
765.762

> <EXACT_MASS>
765.284399057

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
101

> <JCHEM_AVERAGE_POLARIZABILITY>
74.52739557048466

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3S,13R,14R,17R,18S,19S,20R,21R,22R,23S,24S,25R)-19,22,24-tris(acetyloxy)-18,25-dihydroxy-20-(hydroxymethyl)-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0^{1,20}.0^{3,23}.0^{7,12}]pentacosa-7,9,11-trien-21-yl 2-hydroxy-2-methylpropanoate

> <ALOGPS_LOGP>
1.23

> <JCHEM_LOGP>
-0.9409476433333362

> <ALOGPS_LOGS>
-2.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.898296756588397

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.37901069731527

> <JCHEM_PKA_STRONGEST_BASIC>
2.61183540692941

> <JCHEM_POLAR_SURFACE_AREA>
260.84

> <JCHEM_REFRACTIVITY>
175.40300000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.93e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3S,13R,14R,17R,18S,19S,20R,21R,22R,23S,24S,25R)-19,22,24-tris(acetyloxy)-18,25-dihydroxy-20-(hydroxymethyl)-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0^{1,20}.0^{3,23}.0^{7,12}]pentacosa-7,9,11-trien-21-yl 2-hydroxy-2-methylpropanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       1.047  -1.366   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       1.387  -2.724   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.158  -3.139   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.281  -2.015   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.747  -0.496   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.848  -0.066   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.020   1.483   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.128   2.544   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.605   2.018   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.925   0.507   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -3.903   0.645   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      -5.503   1.317   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -6.406   2.660   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      -7.058   0.767   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.971   3.611   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       1.105   3.542   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.660   3.794   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.314   5.394   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       4.216   3.551   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.485   5.160   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.570   2.755   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.358   4.180   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.486   1.479   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0       7.634   2.506   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       9.097   2.025   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.412   0.518   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       8.264  -0.509   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.801  -0.028   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.449  -1.588   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       7.596  -2.738   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0       5.503  -2.837   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       3.967  -3.124   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.828  -2.010   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       2.507  -0.398   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       2.612  -3.628   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.212   2.405   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       2.537   1.005   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      -2.560  -0.176   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      -3.017   1.495   0.000  0.00  0.00           O+0
HETATM   40  O   UNK     0      -2.956  -3.067   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      -4.108  -4.725   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -3.780  -6.325   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -5.777  -5.200   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -6.718  -3.872   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -6.011  -6.818   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -7.394  -5.537   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0       0.220  -5.013   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       1.016  -6.564   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       2.355  -7.515   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       0.489  -8.134   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -0.361  -2.009   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -1.377  -3.424   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -0.985  -4.948   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -2.687  -4.343   0.000  0.00  0.00           C+0
CONECT    1    2    6   51                                                  
CONECT    2    1    3   33                                                  
CONECT    3    2    4   47                                                  
CONECT    4    3    5   40                                                  
CONECT    5    4    6   10   38                                             
CONECT    6    5    1    7   34                                             
CONECT    7    6    8   36   37                                             
CONECT    8    7    9   16                                                  
CONECT    9    8   10   15                                                  
CONECT   10    9    5   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15    9                                                            
CONECT   16    8   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   28                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   23   29                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32    2   34   35                                             
CONECT   34   33    6                                                       
CONECT   35   33                                                            
CONECT   36    7                                                            
CONECT   37    7                                                            
CONECT   38    5   39                                                       
CONECT   39   38                                                            
CONECT   40    4   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45   46                                             
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   43                                                            
CONECT   47    3   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51    1   52                                                       
CONECT   52   51   53   54                                                  
CONECT   53   52                                                            
CONECT   54   52                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  116    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₄₇NO₁₇

Average Mass

765.7620 Da

Monoisotopic Mass

765.28440 Da

IUPAC Name

(1R,3S,13R,14R,17R,18S,19S,20R,21R,22R,23S,24S,25R)-19,22,24-tris(acetyloxy)-18,25-dihydroxy-20-(hydroxymethyl)-3,13,14,25-tetramethyl-6,15-dioxo-2,5,16-trioxa-11-azapentacyclo[15.7.1.0^{1,20}.0^{3,23}.0^{7,12}]pentacosa-7,9,11-trien-21-yl 2-hydroxy-2-methylpropanoate

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@@H]1[C@@H](C)C(=O)O[C@@H]2[C@@H](O)[C@@H](OC(C)=O)[C@]3(CO)[C@@H](OC(=O)C(C)(C)O)[C@H](OC(C)=O)[C@H]4[C@H](OC(C)=O)[C@@]3(O[C@]4(C)COC(=O)C3=CC=CN=C13)[C@]2(C)O

InChI Identifier

InChI=1S/C36H47NO17/c1-15-16(2)29(43)52-26-23(42)27(51-19(5)41)35(13-38)28(53-31(45)32(6,7)46)24(49-17(3)39)21-25(50-18(4)40)36(35,34(26,9)47)54-33(21,8)14-48-30(44)20-11-10-12-37-22(15)20/h10-12,15-16,21,23-28,38,42,46-47H,13-14H2,1-9H3/t15-,16-,21+,23-,24-,25?,26-,27-,28+,33-,34-,35-,36-/m1/s1

InChI Key

DAIBOXGEIUPRIR-JFGBJBGWSA-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
Catha edulis	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	1.23	ALOGPS
logP	-0.94	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	12.38	ChemAxon
pKa (Strongest Basic)	2.61	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	260.84 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	175.4 m³·mol⁻¹	ChemAxon
Polarizability	74.53 Å³	ChemAxon
Number of Rings	5	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 Cathedulin K 15 (NP0059564)

MOL for NP0059564 (Cathedulin K 15)

3D MOL for NP0059564 (Cathedulin K 15)

3D SDF for NP0059564 (Cathedulin K 15)

3D-SDF for NP0059564 (Cathedulin K 15)

PDB for NP0059564 (Cathedulin K 15)

3D PDB for NP0059564 (Cathedulin K 15)

SMILES for NP0059564 (Cathedulin K 15)

INCHI for NP0059564 (Cathedulin K 15)

Structure for NP0059564 (Cathedulin K 15)

3D Structure for NP0059564 (Cathedulin K 15)