NP-MRD: Showing NP-Card for Calophycin (NP0071998)

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Record Information

Version

1.0

Created at

2022-04-28 17:23:13 UTC

Updated at

2022-04-28 17:23:13 UTC

NP-MRD ID

NP0071998

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Calophycin

Description

2-[(3S,4S,7S,10R,13R,16R,19S,25S,28S,33aS)-25-(3-carbamimidamidopropyl)-1,4,5,8,11,14,17,20,23-nonahydroxy-19-[2-(C-hydroxycarbonimidoyl)ethyl]-16,28-bis[(C-hydroxycarbonimidoyl)methyl]-10,27-dimethyl-26,29-dioxo-7-(propan-2-yl)-3-[(2S)-tetradecan-2-yl]-3H,4H,7H,10H,13H,16H,19H,22H,25H,26H,27H,28H,29H,31H,32H,33H,33aH-pyrrolo[2,1-c]1,4,7,10,13,16,19,22,25,28-decaazacyclohentriacontan-13-yl]acetic acid belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. Calophycin is found in Calothrix fusca. It was first documented in 2022 (PMID: 35489815). Based on a literature review a significant number of articles have been published on 2-[(3S,4S,7S,10R,13R,16R,19S,25S,28S,33aS)-25-(3-carbamimidamidopropyl)-1,4,5,8,11,14,17,20,23-nonahydroxy-19-[2-(C-hydroxycarbonimidoyl)ethyl]-16,28-bis[(C-hydroxycarbonimidoyl)methyl]-10,27-dimethyl-26,29-dioxo-7-(propan-2-yl)-3-[(2S)-tetradecan-2-yl]-3H,4H,7H,10H,13H,16H,19H,22H,25H,26H,27H,28H,29H,31H,32H,33H,33aH-pyrrolo[2,1-c]1,4,7,10,13,16,19,22,25,28-decaazacyclohentriacontan-13-yl]acetic acid (PMID: 35489814) (PMID: 35489813) (PMID: 35489812) (PMID: 35489811).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282219232D          

 88 89  0  0  1  0            999 V2000
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M  END

     RDKit          3D

184185  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652304282219232D          

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M  END
> <DATABASE_ID>
NP0071998

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CC(O)=O)NC(=O)[C@@H](C)NC(=O)[C@@H](NC(=O)[C@H]1O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C56H96N16O16/c1-7-8-9-10-11-12-13-14-15-16-19-31(4)45-46(79)53(86)69-44(30(2)3)52(85)64-32(5)47(80)67-36(27-43(77)78)50(83)68-35(26-40(58)74)49(82)66-33(22-23-39(57)73)48(81)63-29-42(76)65-34(20-17-24-62-56(60)61)54(87)71(6)38(28-41(59)75)55(88)72-25-18-21-37(72)51(84)70-45/h30-38,44-46,79H,7-29H2,1-6H3,(H2,57,73)(H2,58,74)(H2,59,75)(H,63,81)(H,64,85)(H,65,76)(H,66,82)(H,67,80)(H,68,83)(H,69,86)(H,70,84)(H,77,78)(H4,60,61,62)/t31-,32+,33-,34-,35+,36+,37-,38-,44-,45-,46-/m0/s1

> <INCHI_KEY>
UAZZFDUYHPLRJY-LICXRZGPSA-N

> <FORMULA>
C56H96N16O16

> <MOLECULAR_WEIGHT>
1249.48

> <EXACT_MASS>
1248.719021075

> <JCHEM_ACCEPTOR_COUNT>
19

> <JCHEM_ATOM_COUNT>
184

> <JCHEM_AVERAGE_POLARIZABILITY>
132.62818702057652

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
16

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(3S,4S,7S,10R,13R,16R,19S,25S,28S,33aS)-25-(3-carbamimidamidopropyl)-19-(2-carbamoylethyl)-16,28-bis(carbamoylmethyl)-4-hydroxy-10,27-dimethyl-1,5,8,11,14,17,20,23,26,29-decaoxo-7-(propan-2-yl)-3-[(2S)-tetradecan-2-yl]-dotriacontahydro-1H-pyrrolo[2,1-c]1,4,7,10,13,16,19,22,25,28-decaazacyclohentriacontan-13-yl]acetic acid

> <ALOGPS_LOGP>
0.29

> <JCHEM_LOGP>
-6.657418566416327

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.280720671969668

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.505916611870203

> <JCHEM_PKA_STRONGEST_BASIC>
11.687850350218968

> <JCHEM_POLAR_SURFACE_AREA>
522.1199999999999

> <JCHEM_REFRACTIVITY>
323.4196000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
26

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.32e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(3S,4S,7S,10R,13R,16R,19S,25S,28S,33aS)-25-(3-carbamimidamidopropyl)-19-(2-carbamoylethyl)-16,28-bis(carbamoylmethyl)-4-hydroxy-7-isopropyl-10,27-dimethyl-1,5,8,11,14,17,20,23,26,29-decaoxo-3-[(2S)-tetradecan-2-yl]-docosahydropyrrolo[2,1-c]1,4,7,10,13,16,19,22,25,28-decaazacyclohentriacontan-13-yl]acetic acid

> <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       4.801  -9.157   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       3.637 -10.165   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       2.022  -9.683   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.937  -8.145   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       0.603 -10.282   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -0.405  -9.118   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       0.391  -7.799   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.920  -7.621   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.144  -6.132   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0       1.308  -5.124   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0       1.017  -3.612   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.438  -3.108   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.181  -2.604   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       1.890  -1.091   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       3.055  -0.083   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.510  -0.587   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.763   1.429   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       3.928   2.437   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       3.637   3.949   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       2.181   4.453   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.801   4.958   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0       4.510   6.470   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       5.674   7.478   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       5.383   8.990   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       7.129   6.974   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0       7.420   5.462   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0       8.875   4.958   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      10.039   5.966   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       9.166   3.445   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0       8.002   2.437   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0       8.293   0.925   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       9.748   0.421   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       7.129  -0.083   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0       7.420  -1.596   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0       6.256  -2.604   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       4.801  -2.100   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       6.547  -4.116   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.383  -5.124   0.000  0.00  0.00           C+0
HETATM   39  N   UNK     0       5.674  -6.636   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0       4.510  -7.644   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       3.055  -7.140   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       6.838  -5.628   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       7.129  -7.140   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       9.457  -5.124   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      10.621  -4.116   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      12.077  -4.620   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      13.241  -3.612   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      14.696  -4.116   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      14.987  -5.628   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      16.442  -6.132   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      17.606  -5.124   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      19.061  -5.628   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      20.225  -4.620   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      21.681  -5.124   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       8.020  -3.668   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       8.584  -0.587   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       8.875  -2.100   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      10.119  -0.456   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      10.621   2.941   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       8.293   7.982   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       8.002   9.494   0.000  0.00  0.00           C+0
HETATM   63  O   UNK     0       6.547   9.998   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0       9.166  10.502   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0       3.346   5.462   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       3.055   6.974   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0       1.599   7.478   0.000  0.00  0.00           O+0
HETATM   68  N   UNK     0       4.219   7.982   0.000  0.00  0.00           N+0
HETATM   69  C   UNK     0       1.308   1.933   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       0.144   0.925   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      -1.311   1.429   0.000  0.00  0.00           C+0
HETATM   72  O   UNK     0      -1.602   2.941   0.000  0.00  0.00           O+0
HETATM   73  N   UNK     0      -2.475   0.421   0.000  0.00  0.00           N+0
HETATM   74  C   UNK     0      -1.300  -5.597   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      -1.558  -4.078   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      -3.002  -3.543   0.000  0.00  0.00           C+0
HETATM   77  N   UNK     0      -3.260  -2.025   0.000  0.00  0.00           N+0
HETATM   78  C   UNK     0      -4.704  -1.489   0.000  0.00  0.00           C+0
HETATM   79  N   UNK     0      -5.889  -2.472   0.000  0.00  0.00           N+0
HETATM   80  N   UNK     0      -4.962   0.029   0.000  0.00  0.00           N+0
HETATM   81  C   UNK     0      -1.939  -9.249   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0       0.254 -11.782   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0      -1.220 -12.229   0.000  0.00  0.00           C+0
HETATM   84  O   UNK     0      -1.569 -13.729   0.000  0.00  0.00           O+0
HETATM   85  N   UNK     0      -2.344 -11.177   0.000  0.00  0.00           N+0
HETATM   86  C   UNK     0       4.236 -11.584   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0       5.770 -11.452   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0       6.119  -9.952   0.000  0.00  0.00           C+0
CONECT    1    2   40   88                                                  
CONECT    2    1    3   86                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   82                                                  
CONECT    6    5    7   81                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   74                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   69                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   65                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   61                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   60                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   57                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   56                                                  
CONECT   38   37   39   42                                                  
CONECT   39   38   40                                                       
CONECT   40   39    1   41                                                  
CONECT   41   40                                                            
CONECT   42   38   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54                                                            
CONECT   56   37                                                            
CONECT   57   33   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57                                                            
CONECT   60   29                                                            
CONECT   61   25   62                                                       
CONECT   62   61   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62                                                            
CONECT   65   21   66                                                       
CONECT   66   65   67   68                                                  
CONECT   67   66                                                            
CONECT   68   66                                                            
CONECT   69   17   70                                                       
CONECT   70   69   71                                                       
CONECT   71   70   72   73                                                  
CONECT   72   71                                                            
CONECT   73   71                                                            
CONECT   74    9   75                                                       
CONECT   75   74   76                                                       
CONECT   76   75   77                                                       
CONECT   77   76   78                                                       
CONECT   78   77   79   80                                                  
CONECT   79   78                                                            
CONECT   80   78                                                            
CONECT   81    6                                                            
CONECT   82    5   83                                                       
CONECT   83   82   84   85                                                  
CONECT   84   83                                                            
CONECT   85   83                                                            
CONECT   86    2   87                                                       
CONECT   87   86   88                                                       
CONECT   88   87    1                                                       
MASTER        0    0    0    0    0    0    0    0   88    0  178    0
END

View in JSmol

Synonyms

Value

Source

2-[(3S,4S,7S,10R,13R,16R,19S,25S,28S,33AS)-25-(3-carbamimidamidopropyl)-1,4,5,8,11,14,17,20,23-nonahydroxy-19-[2-(C-hydroxycarbonimidoyl)ethyl]-16,28-bis[(C-hydroxycarbonimidoyl)methyl]-10,27-dimethyl-26,29-dioxo-7-(propan-2-yl)-3-[(2S)-tetradecan-2-yl]-3H,4H,7H,10H,13H,16H,19H,22H,25H,26H,27H,28H,29H,31H,32H,33H,33ah-pyrrolo[2,1-c]1,4,7,10,13,16,19,22,25,28-decaazacyclohentriacontan-13-yl]acetate

Generator

Chemical Formula

C₅₆H₉₆N₁₆O₁₆

Average Mass

1249.4800 Da

Monoisotopic Mass

1248.71902 Da

IUPAC Name

2-[(3S,4S,7S,10R,13R,16R,19S,25S,28S,33aS)-25-(3-carbamimidamidopropyl)-19-(2-carbamoylethyl)-16,28-bis(carbamoylmethyl)-4-hydroxy-10,27-dimethyl-1,5,8,11,14,17,20,23,26,29-decaoxo-7-(propan-2-yl)-3-[(2S)-tetradecan-2-yl]-dotriacontahydro-1H-pyrrolo[2,1-c]1,4,7,10,13,16,19,22,25,28-decaazacyclohentriacontan-13-yl]acetic acid

Traditional Name

[(3S,4S,7S,10R,13R,16R,19S,25S,28S,33aS)-25-(3-carbamimidamidopropyl)-19-(2-carbamoylethyl)-16,28-bis(carbamoylmethyl)-4-hydroxy-7-isopropyl-10,27-dimethyl-1,5,8,11,14,17,20,23,26,29-decaoxo-3-[(2S)-tetradecan-2-yl]-docosahydropyrrolo[2,1-c]1,4,7,10,13,16,19,22,25,28-decaazacyclohentriacontan-13-yl]acetic acid

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC(N)=O)N(C)C(=O)[C@H](CCCNC(N)=N)NC(=O)CNC(=O)[C@H](CCC(N)=O)NC(=O)[C@@H](CC(N)=O)NC(=O)[C@@H](CC(O)=O)NC(=O)[C@@H](C)NC(=O)[C@@H](NC(=O)[C@H]1O)C(C)C

InChI Identifier

InChI=1S/C56H96N16O16/c1-7-8-9-10-11-12-13-14-15-16-19-31(4)45-46(79)53(86)69-44(30(2)3)52(85)64-32(5)47(80)67-36(27-43(77)78)50(83)68-35(26-40(58)74)49(82)66-33(22-23-39(57)73)48(81)63-29-42(76)65-34(20-17-24-62-56(60)61)54(87)71(6)38(28-41(59)75)55(88)72-25-18-21-37(72)51(84)70-45/h30-38,44-46,79H,7-29H2,1-6H3,(H2,57,73)(H2,58,74)(H2,59,75)(H,63,81)(H,64,85)(H,65,76)(H,66,82)(H,67,80)(H,68,83)(H,69,86)(H,70,84)(H,77,78)(H4,60,61,62)/t31-,32+,33-,34-,35+,36+,37-,38-,44-,45-,46-/m0/s1

InChI Key

UAZZFDUYHPLRJY-LICXRZGPSA-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
Calothrix fusca	-	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Hybrid peptides

Direct Parent

Hybrid peptides

Alternative Parents

Substituents

Cyclic hybrid peptide
Macrolactam
Alpha-amino acid or derivatives
Cyclic carboximidic acid
Tertiary carboxylic acid amide
Pyrrolidine
Secondary alcohol
Lactam
Guanidine
Carboxamide group
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboxylic acid derivative
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Imine
Carbonyl group
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	0.29	ALOGPS
logP	-6.7	ChemAxon
logS	-4.7	ALOGPS
pKa (Strongest Acidic)	3.51	ChemAxon
pKa (Strongest Basic)	11.69	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	19	ChemAxon
Hydrogen Donor Count	16	ChemAxon
Polar Surface Area	522.12 Å²	ChemAxon
Rotatable Bond Count	26	ChemAxon
Refractivity	323.42 m³·mol⁻¹	ChemAxon
Polarizability	132.63 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

163091555

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Chen Z, Ye X, Zhang Z, Zhao Q, Xiang Y, Xu N, Wang Q, Pan Y, Guo X, Wang Z: Genetic diversity and selection signatures of four indigenous pig breeds from eastern China. Anim Genet. 2022 Apr 30. doi: 10.1111/age.13208. [PubMed:35489815 ]
Wu A, Fahey MT, Cui D, El-Behesy B, Story DA: An evaluation of the outcome metric 'days alive and at home' in older patients after hip fracture surgery. Anaesthesia. 2022 Apr 30. doi: 10.1111/anae.15742. [PubMed:35489814 ]
Martinez-Pizarro S: Prolotherapy with dextrose to reduce pain in osteoarthritis of the knee. Reumatol Clin (Engl Ed). 2022 Apr;18(4):251-252. doi: 10.1016/j.reumae.2020.08.002. Epub 2021 Apr 5. [PubMed:35489813 ]
Gryspeerdt E, Mutluoglu M, Rummens S, Van Wambeke P, Peers K: Wasting of the hand is not fate! A case of missed true neurogenic thoracic outlet syndrome. Reumatol Clin (Engl Ed). 2022 Apr;18(4):249-250. doi: 10.1016/j.reumae.2021.05.005. [PubMed:35489812 ]
Tezcan ME, Volkan O, Mercan R, Sen N, Yilmaz-Oner S: Familial mediterranean fever patients may have unmet needs for the treatments of exertional leg pain and enthesitis. Reumatol Clin (Engl Ed). 2022 Apr;18(4):227-230. doi: 10.1016/j.reumae.2021.02.009. [PubMed:35489811 ]

Showing NP-Card for Calophycin (NP0071998)

MOL for NP0071998 (Calophycin)

3D MOL for NP0071998 (Calophycin)

3D SDF for NP0071998 (Calophycin)

3D-SDF for NP0071998 (Calophycin)

PDB for NP0071998 (Calophycin)

3D PDB for NP0071998 (Calophycin)

SMILES for NP0071998 (Calophycin)

INCHI for NP0071998 (Calophycin)

Structure for NP0071998 (Calophycin)

3D Structure for NP0071998 (Calophycin)