NP-MRD: Showing NP-Card for Kapakahine G (NP0068757)

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Record Information

Version

2.0

Created at

2022-04-28 14:01:14 UTC

Updated at

2022-04-28 14:01:14 UTC

NP-MRD ID

NP0068757

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Kapakahine G

Description

(1R,11R,14R,20S,23S,29R,32S,35S,38R,48R)-11-amino-38-benzyl-12,21,30,33-tetrahydroxy-32-[(1R)-1-hydroxyethyl]-14-{2-[(S)-methanesulfinyl]ethyl}-23-(propan-2-yl)-2,13,16,22,25,31,34,37,40-nonaazanonacyclo[33.11.1.1¹,³⁷.1²,⁹.0³,⁸.0¹⁶,²⁰.0²⁵,²⁹.0⁴¹,⁴⁶.0⁴⁰,⁴⁸]Nonatetraconta-3,5,7,9(49),12,21,30,33,41,43,45-undecaene-15,24,36,39-tetrone belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. Kapakahine G is found in Cribrochalina olemda. Based on a literature review very few articles have been published on (1R,11R,14R,20S,23S,29R,32S,35S,38R,48R)-11-amino-38-benzyl-12,21,30,33-tetrahydroxy-32-[(1R)-1-hydroxyethyl]-14-{2-[(S)-methanesulfinyl]ethyl}-23-(propan-2-yl)-2,13,16,22,25,31,34,37,40-nonaazanonacyclo[33.11.1.1¹,³⁷.1²,⁹.0³,⁸.0¹⁶,²⁰.0²⁵,²⁹.0⁴¹,⁴⁶.0⁴⁰,⁴⁸]Nonatetraconta-3,5,7,9(49),12,21,30,33,41,43,45-undecaene-15,24,36,39-tetrone.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282216012D          

 76 85  0  0  1  0            999 V2000
   15.0408    0.9174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7964    1.7054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.3546   -0.3524    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.6648    0.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7673    0.0019    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   13.8279    1.6527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

142151  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652304282216012D          

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 37 41  1  0  0  0  0
 38 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  6  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 48 52  1  0  0  0  0
 49 53  1  0  0  0  0
 53 54  2  0  0  0  0
 53 55  1  0  0  0  0
 55 56  1  1  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 58 60  1  1  0  0  0
 55 61  1  0  0  0  0
 61 62  1  0  0  0  0
 62 63  2  0  0  0  0
 62 64  1  0  0  0  0
 64 65  1  0  0  0  0
  3 65  1  0  0  0  0
 64 66  1  1  0  0  0
 44 67  1  6  0  0  0
 67 68  1  0  0  0  0
 67 69  1  0  0  0  0
 33 70  1  1  0  0  0
 70 71  1  0  0  0  0
 70 72  1  1  0  0  0
  2 73  2  0  0  0  0
 73 74  1  0  0  0  0
 74 75  2  0  0  0  0
 75 76  1  0  0  0  0
  1 76  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0068757

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC[S@](C)=O)NC(=O)[C@H](N)CC2=CN(C3=CC=CC=C23)[C@@]23C[C@H](NC(=O)[C@@H](NC(=O)[C@H]4CCCN4C1=O)[C@@H](C)O)C(=O)N1[C@H](CC4=CC=CC=C4)C(=O)N([C@H]21)C1=C3C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C55H66N10O10S/c1-30(2)44-53(74)62-24-13-21-42(62)48(69)60-45(31(3)66)49(70)58-38-28-55(35-17-9-11-19-40(35)64-52(73)43(65(51(38)72)54(55)64)26-32-14-6-5-7-15-32)63-29-33(34-16-8-10-18-39(34)63)27-36(56)46(67)57-37(22-25-76(4)75)50(71)61-23-12-20-41(61)47(68)59-44/h5-11,14-19,29-31,36-38,41-45,54,66H,12-13,20-28,56H2,1-4H3,(H,57,67)(H,58,70)(H,59,68)(H,60,69)/t31-,36-,37-,38+,41+,42-,43-,44+,45+,54+,55-,76+/m1/s1

> <INCHI_KEY>
YZVHZBGZAVQQDY-OBWUTWGYSA-N

> <FORMULA>
C55H66N10O10S

> <MOLECULAR_WEIGHT>
1059.25

> <EXACT_MASS>
1058.468409539

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
142

> <JCHEM_AVERAGE_POLARIZABILITY>
111.60981426240323

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,11R,14R,20S,23S,29R,32S,35S,38R,48R)-11-amino-38-benzyl-32-[(1R)-1-hydroxyethyl]-14-{2-[(S)-methanesulfinyl]ethyl}-23-(propan-2-yl)-2,13,16,22,25,31,34,37,40-nonaazanonacyclo[33.11.1.1^{1,37}.1^{2,9}.0^{3,8}.0^{16,20}.0^{25,29}.0^{41,46}.0^{40,48}]nonatetraconta-3,5,7,9(49),41(46),42,44-heptaen-12,15,21,24,30,33,36,39-octone

> <ALOGPS_LOGP>
1.63

> <JCHEM_LOGP>
-0.8495495143333343

> <ALOGPS_LOGS>
-4.07

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.913060160430454

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.478206368178974

> <JCHEM_PKA_STRONGEST_BASIC>
7.452966774897341

> <JCHEM_POLAR_SURFACE_AREA>
265.89

> <JCHEM_REFRACTIVITY>
279.33370000000014

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,11R,14R,20S,23S,29R,32S,35S,38R,48R)-11-amino-38-benzyl-32-[(1R)-1-hydroxyethyl]-23-isopropyl-14-{2-[(S)-methanesulfinyl]ethyl}-2,13,16,22,25,31,34,37,40-nonaazanonacyclo[33.11.1.1^{1,37}.1^{2,9}.0^{3,8}.0^{16,20}.0^{25,29}.0^{41,46}.0^{40,48}]nonatetraconta-3,5,7,9(49),41(46),42,44-heptaen-12,15,21,24,30,33,36,39-octone

> <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      28.076   1.712   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      27.620   3.183   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      26.326   3.429   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      25.385   1.658   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      26.130   0.306   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      24.929  -0.658   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      23.641   0.187   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      21.966   0.003   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      22.107   1.548   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      20.929   2.540   0.000  0.00  0.00           O+0
HETATM   11  N   UNK     0      23.594   1.950   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      24.685   0.863   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      26.056   1.564   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      25.812   3.085   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      26.899   4.176   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      24.291   3.323   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      23.501   4.893   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      24.425   5.987   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      23.904   7.436   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      24.897   8.612   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      26.413   8.340   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      26.935   6.891   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      25.941   5.715   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      27.147   0.478   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      26.450  -0.896   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      27.291  -2.186   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      28.829  -2.103   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      29.526  -0.729   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      28.684   0.561   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0      21.002   1.205   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0      19.480   0.971   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      18.323  -0.727   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      18.516   2.172   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0      16.994   1.938   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      16.030   3.139   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      16.589   4.574   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      14.508   2.905   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0      13.545   4.107   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      12.104   3.561   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      12.178   2.023   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      13.664   1.618   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      14.103   5.542   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      15.625   5.776   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      13.140   6.743   0.000  0.00  0.00           C+0
HETATM   45  N   UNK     0      13.698   8.178   0.000  0.00  0.00           N+0
HETATM   46  C   UNK     0      15.021   8.324   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      15.779   9.847   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      16.184   7.211   0.000  0.00  0.00           C+0
HETATM   49  N   UNK     0      17.706   7.445   0.000  0.00  0.00           N+0
HETATM   50  C   UNK     0      17.954   8.965   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      16.585   9.670   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      15.491   8.586   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      18.670   6.244   0.000  0.00  0.00           C+0
HETATM   54  O   UNK     0      18.111   4.808   0.000  0.00  0.00           O+0
HETATM   55  C   UNK     0      20.192   6.478   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      20.750   7.913   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      19.787   9.114   0.000  0.00  0.00           C+0
HETATM   58  S   UNK     0      20.345  10.549   0.000  0.00  0.00           S+0
HETATM   59  O   UNK     0      19.381  11.750   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      21.867  10.783   0.000  0.00  0.00           C+0
HETATM   61  N   UNK     0      21.155   5.276   0.000  0.00  0.00           N+0
HETATM   62  C   UNK     0      22.677   5.510   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0      23.236   6.945   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0      23.641   4.309   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0      25.163   4.543   0.000  0.00  0.00           C+0
HETATM   66  N   UNK     0      23.083   2.874   0.000  0.00  0.00           N+0
HETATM   67  C   UNK     0      11.617   6.509   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0      10.654   7.710   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      11.059   5.074   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      17.958   0.737   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      18.921  -0.464   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0      16.436   0.503   0.000  0.00  0.00           O+0
HETATM   73  C   UNK     0      28.666   4.314   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0      30.168   3.973   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      30.624   2.502   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      29.578   1.372   0.000  0.00  0.00           C+0
CONECT    1    2    5   76                                                  
CONECT    2    1    3   73                                                  
CONECT    3    2    4   65                                                  
CONECT    4    3    5                                                       
CONECT    5    4    1    6                                                  
CONECT    6    5    7   12   25                                             
CONECT    7    6    8                                                       
CONECT    8    7    9   30                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   16                                                  
CONECT   12   11    6   13                                                  
CONECT   13   12   14   24                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   11   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   18                                                       
CONECT   24   13   25   29                                                  
CONECT   25   24    6   26                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   24                                                       
CONECT   30    8   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   70                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   41                                                  
CONECT   38   37   39   42                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   37                                                       
CONECT   42   38   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   67                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   52                                                  
CONECT   49   48   50   53                                                  
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   48                                                       
CONECT   53   49   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56   61                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58                                                            
CONECT   61   55   62                                                       
CONECT   62   61   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62   65   66                                                  
CONECT   65   64    3                                                       
CONECT   66   64                                                            
CONECT   67   44   68   69                                                  
CONECT   68   67                                                            
CONECT   69   67                                                            
CONECT   70   33   71   72                                                  
CONECT   71   70                                                            
CONECT   72   70                                                            
CONECT   73    2   74                                                       
CONECT   74   73   75                                                       
CONECT   75   74   76                                                       
CONECT   76   75    1                                                       
MASTER        0    0    0    0    0    0    0    0   76    0  170    0
END

View in JSmol

Synonyms

Value	Source
(1R,11R,14R,20S,23S,29R,32S,35S,38R,48R)-11-Amino-38-benzyl-12,21,30,33-tetrahydroxy-32-[(1R)-1-hydroxyethyl]-14-{2-[(S)-methanesulphinyl]ethyl}-23-(propan-2-yl)-2,13,16,22,25,31,34,37,40-nonaazanonacyclo[33.11.1.1,.1,.0,.0,.0,.0,.0,]nonatetraconta-3,5,7,9(49),12,21,30,33,41,43,45-undecaene-15,24,36,39-tetrone	Generator

Chemical Formula

C₅₅H₆₆N₁₀O₁₀S

Average Mass

1059.2500 Da

Monoisotopic Mass

1058.46841 Da

IUPAC Name

(1R,11R,14R,20S,23S,29R,32S,35S,38R,48R)-11-amino-38-benzyl-32-[(1R)-1-hydroxyethyl]-14-{2-[(S)-methanesulfinyl]ethyl}-23-(propan-2-yl)-2,13,16,22,25,31,34,37,40-nonaazanonacyclo[33.11.1.1^{1,37}.1^{2,9}.0^{3,8}.0^{16,20}.0^{25,29}.0^{41,46}.0^{40,48}]nonatetraconta-3,5,7,9(49),41(46),42,44-heptaen-12,15,21,24,30,33,36,39-octone

Traditional Name

(1R,11R,14R,20S,23S,29R,32S,35S,38R,48R)-11-amino-38-benzyl-32-[(1R)-1-hydroxyethyl]-23-isopropyl-14-{2-[(S)-methanesulfinyl]ethyl}-2,13,16,22,25,31,34,37,40-nonaazanonacyclo[33.11.1.1^{1,37}.1^{2,9}.0^{3,8}.0^{16,20}.0^{25,29}.0^{41,46}.0^{40,48}]nonatetraconta-3,5,7,9(49),41(46),42,44-heptaen-12,15,21,24,30,33,36,39-octone

CAS Registry Number

Not Available

SMILES

CC(C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CC[S@](C)=O)NC(=O)[C@H](N)CC2=CN(C3=CC=CC=C23)[C@@]23C[C@H](NC(=O)[C@@H](NC(=O)[C@H]4CCCN4C1=O)[C@@H](C)O)C(=O)N1[C@H](CC4=CC=CC=C4)C(=O)N([C@H]21)C1=C3C=CC=C1

InChI Identifier

InChI=1S/C55H66N10O10S/c1-30(2)44-53(74)62-24-13-21-42(62)48(69)60-45(31(3)66)49(70)58-38-28-55(35-17-9-11-19-40(35)64-52(73)43(65(51(38)72)54(55)64)26-32-14-6-5-7-15-32)63-29-33(34-16-8-10-18-39(34)63)27-36(56)46(67)57-37(22-25-76(4)75)50(71)61-23-12-20-41(61)47(68)59-44/h5-11,14-19,29-31,36-38,41-45,54,66H,12-13,20-28,56H2,1-4H3,(H,57,67)(H,58,70)(H,59,68)(H,60,69)/t31-,36-,37-,38+,41+,42-,43-,44+,45+,54+,55-,76+/m1/s1

InChI Key

YZVHZBGZAVQQDY-OBWUTWGYSA-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
Cribrochalina olemda	-	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Cyclic peptides

Alternative Parents

Substituents

Cyclic alpha peptide
Pyridoindolone
Alpha-carboline
3-alkylindole
Alpha-amino acid or derivatives
Indole or derivatives
Indole
Imidazopyridine
Aralkylamine
Piperidinone
Delta-lactam
Benzenoid
Pyridine
Piperidine
Imidazolidinone
Monocyclic benzene moiety
Heteroaromatic compound
Cyclic carboximidic acid
Tertiary carboxylic acid amide
Pyrrolidine
Pyrrole
Imidazolidine
Sulfoxide
Secondary alcohol
Lactam
Carboxamide group
Amino acid or derivatives
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Sulfinyl compound
Polyol
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Carbonyl group
Amine
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	1.63	ALOGPS
logP	-0.85	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	11.48	ChemAxon
pKa (Strongest Basic)	7.45	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	265.89 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	279.33 m³·mol⁻¹	ChemAxon
Polarizability	111.61 Å³	ChemAxon
Number of Rings	10	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163057561

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Kapakahine G (NP0068757)

MOL for NP0068757 (Kapakahine G)

3D MOL for NP0068757 (Kapakahine G)

3D SDF for NP0068757 (Kapakahine G)

3D-SDF for NP0068757 (Kapakahine G)

PDB for NP0068757 (Kapakahine G)

3D PDB for NP0068757 (Kapakahine G)

SMILES for NP0068757 (Kapakahine G)

INCHI for NP0068757 (Kapakahine G)

Structure for NP0068757 (Kapakahine G)

3D Structure for NP0068757 (Kapakahine G)