NP-MRD: Showing NP-Card for Celogentin D (NP0068749)

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Record Information

Version

2.0

Created at

2022-04-28 14:00:44 UTC

Updated at

2022-04-28 14:00:44 UTC

NP-MRD ID

NP0068749

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Celogentin D

Description

(2S)-7-amino-2-{[(2S)-2-({[(10S,13S,16S,19R,22S,25S,26R)-22-[(2S)-butan-2-yl]-13-(3-carbamimidamidopropyl)-12,15,18,21,24-pentahydroxy-25-({hydroxy[(2R)-5-hydroxy-3,4-dihydro-2H-pyrrol-2-yl]methylidene}amino)-19,26-bis(propan-2-yl)-3,5,7,11,14,17,20,23-octaazapentacyclo[14.13.2.1²,²⁷.1⁵,⁸.0⁴,³⁰]Tritriaconta-1,4(30),6,8(33),11,14,17,20,23,27(32),28-undecaen-10-yl](hydroxy)methylidene}amino)-1-hydroxy-2-(1H-imidazol-5-yl)ethylidene]amino}heptanoic acid belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. Celogentin D is found in Celosia argentea . Based on a literature review very few articles have been published on (2S)-7-amino-2-{[(2S)-2-({[(10S,13S,16S,19R,22S,25S,26R)-22-[(2S)-butan-2-yl]-13-(3-carbamimidamidopropyl)-12,15,18,21,24-pentahydroxy-25-({hydroxy[(2R)-5-hydroxy-3,4-dihydro-2H-pyrrol-2-yl]methylidene}amino)-19,26-bis(propan-2-yl)-3,5,7,11,14,17,20,23-octaazapentacyclo[14.13.2.1²,²⁷.1⁵,⁸.0⁴,³⁰]Tritriaconta-1,4(30),6,8(33),11,14,17,20,23,27(32),28-undecaen-10-yl](hydroxy)methylidene}amino)-1-hydroxy-2-(1H-imidazol-5-yl)ethylidene]amino}heptanoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282216002D          

 86 92  0  0  1  0            999 V2000
   -4.1955   -2.1067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7966   -0.7681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8579   -1.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1500    0.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5080    0.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8982    0.1999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5549    0.8218    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1426    0.0744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7747    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  4  9  1  0  0  0  0
  8 10  1  0  0  0  0
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 11 12  2  0  0  0  0
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M  END

     RDKit          3D

168174  0  0  0  0  0  0  0  0999 V2000
    2.9194   -9.0809   -3.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5328   -8.8606   -4.5376 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6783   -7.6238   -6.2966 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2800   -6.4853   -4.2447 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4474   -6.0837   -3.5024 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3144   -4.7147   -2.8644 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1696   -4.6464   -1.9109 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304282216002D          

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M  END
> <DATABASE_ID>
NP0068749

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H]2CCC(=O)N2)[C@H](C(C)C)C2=CC=C3C(NC4=C3C[C@H](NC(=O)[C@H](NC1=O)C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CN4C=N1)C(=O)N[C@H](C(=O)N[C@@H](CCCCCN)C(O)=O)C1=CN=CN1)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C57H82N18O11/c1-7-29(6)44-53(82)71-43(28(4)5)52(81)70-39-22-33-32-15-14-30(42(27(2)3)46(55(84)72-44)74-49(78)35-16-17-41(76)65-35)20-37(32)66-47(33)75-24-31(64-26-75)21-38(69-48(77)34(67-50(39)79)13-11-19-62-57(59)60)51(80)73-45(40-23-61-25-63-40)54(83)68-36(56(85)86)12-9-8-10-18-58/h14-15,20,23-29,34-36,38-39,42-46,66H,7-13,16-19,21-22,58H2,1-6H3,(H,61,63)(H,65,76)(H,67,79)(H,68,83)(H,69,77)(H,70,81)(H,71,82)(H,72,84)(H,73,80)(H,74,78)(H,85,86)(H4,59,60,62)/t29-,34-,35+,36-,38-,39-,42+,43+,44-,45-,46-/m0/s1

> <INCHI_KEY>
FHWIRTXPSAFRCL-ZYCUMPKISA-N

> <FORMULA>
C57H82N18O11

> <MOLECULAR_WEIGHT>
1195.398

> <EXACT_MASS>
1194.641045532

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
168

> <JCHEM_AVERAGE_POLARIZABILITY>
127.83606764339021

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
16

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-7-amino-2-[(2S)-2-{[(10S,13S,16S,19R,22S,25S,26R)-22-[(2S)-butan-2-yl]-13-(3-carbamimidamidopropyl)-12,15,18,21,24-pentaoxo-25-[(2R)-5-oxopyrrolidine-2-amido]-19,26-bis(propan-2-yl)-3,5,7,11,14,17,20,23-octaazapentacyclo[14.13.2.1^{2,27}.1^{5,8}.0^{4,30}]tritriaconta-1(29),2(32),4(30),6,8(33),27-hexaen-10-yl]formamido}-2-(1H-imidazol-5-yl)acetamido]heptanoic acid

> <ALOGPS_LOGP>
-0.94

> <JCHEM_LOGP>
-4.438600768558938

> <ALOGPS_LOGS>
-4.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
10.719615414042433

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.294883187769816

> <JCHEM_PKA_STRONGEST_BASIC>
12.106428120319045

> <JCHEM_POLAR_SURFACE_AREA>
449.4099999999999

> <JCHEM_REFRACTIVITY>
330.1671000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.63e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-7-amino-2-[(2S)-2-{[(10S,13S,16S,19R,22S,25S,26R)-22-[(2S)-butan-2-yl]-13-(3-carbamimidamidopropyl)-19,26-diisopropyl-12,15,18,21,24-pentaoxo-25-[(2R)-5-oxopyrrolidine-2-amido]-3,5,7,11,14,17,20,23-octaazapentacyclo[14.13.2.1^{2,27}.1^{5,8}.0^{4,30}]tritriaconta-1(29),2(32),4(30),6,8(33),27-hexaen-10-yl]formamido}-2-(3H-imidazol-4-yl)acetamido]heptanoic 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      -7.832  -3.933   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.381  -3.338   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.342  -1.858   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.531  -1.041   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.954  -1.434   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -9.068  -3.004   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -9.613   0.010   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.415   1.176   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      -7.277   0.373   0.000  0.00  0.00           N+0
HETATM   10  N   UNK     0      -6.636   1.534   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -5.866   0.139   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.144   0.018   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      -3.658   1.516   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      -5.180   2.489   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.541  -1.708   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.590  -3.463   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      -4.361  -4.959   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      -5.734  -5.913   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      -5.252  -7.476   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -7.408  -5.926   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      -9.048  -5.444   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0     -10.389  -4.371   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0     -11.814  -5.154   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0     -11.148  -2.814   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0     -10.600  -1.284   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0     -12.244  -1.540   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0     -12.607   0.080   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0     -14.159  -0.319   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0     -12.496   1.726   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0     -11.365   2.899   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0      -9.846   3.424   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0     -10.373   4.927   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      -8.218   3.432   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0      -6.678   2.750   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      -5.529   1.236   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      -4.112   2.503   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      -5.157  -0.623   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -5.155  -2.283   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -3.249  -2.774   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.249  -4.155   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.522  -2.886   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0      -3.239  -0.400   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0      -1.937   0.695   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -0.490   0.170   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -2.207   2.211   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -3.592   2.884   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -3.380   4.409   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -1.864   4.679   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      -1.190   6.064   0.000  0.00  0.00           O+0
HETATM   50  N   UNK     0      -1.139   3.320   0.000  0.00  0.00           N+0
HETATM   51  C   UNK     0      -7.975   5.173   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -8.424   6.734   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -6.951   6.451   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -7.511   7.885   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -14.019   2.460   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0     -14.699   3.890   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0     -15.627   2.154   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      -7.878  -7.574   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      -9.103  -8.697   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      -9.333 -10.253   0.000  0.00  0.00           C+0
HETATM   61  N   UNK     0     -10.953 -10.566   0.000  0.00  0.00           N+0
HETATM   62  C   UNK     0     -11.155 -12.096   0.000  0.00  0.00           C+0
HETATM   63  N   UNK     0      -9.933 -13.034   0.000  0.00  0.00           N+0
HETATM   64  N   UNK     0     -12.578 -12.685   0.000  0.00  0.00           N+0
HETATM   65  C   UNK     0      -2.203  -4.788   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0      -1.847  -6.401   0.000  0.00  0.00           O+0
HETATM   67  N   UNK     0      -0.587  -4.700   0.000  0.00  0.00           N+0
HETATM   68  C   UNK     0       1.033  -5.155   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       1.434  -6.641   0.000  0.00  0.00           C+0
HETATM   70  N   UNK     0       2.873  -7.191   0.000  0.00  0.00           N+0
HETATM   71  C   UNK     0       2.795  -8.729   0.000  0.00  0.00           C+0
HETATM   72  N   UNK     0       1.308  -9.130   0.000  0.00  0.00           N+0
HETATM   73  C   UNK     0       0.467  -7.840   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0       2.171  -4.012   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0       2.282  -2.476   0.000  0.00  0.00           O+0
HETATM   76  N   UNK     0       3.445  -4.875   0.000  0.00  0.00           N+0
HETATM   77  C   UNK     0       4.590  -3.826   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0       5.890  -4.702   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0       7.147  -3.758   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0       8.434  -4.786   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0       9.893  -4.017   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      11.270  -4.788   0.000  0.00  0.00           C+0
HETATM   83  N   UNK     0      12.594  -4.001   0.000  0.00  0.00           N+0
HETATM   84  C   UNK     0       4.697  -2.290   0.000  0.00  0.00           C+0
HETATM   85  O   UNK     0       6.082  -1.615   0.000  0.00  0.00           O+0
HETATM   86  O   UNK     0       3.421  -1.429   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3   38                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8   25                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8    4                                                       
CONECT   10    8   11   14                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13   10                                                       
CONECT   15   12   16                                                       
CONECT   16   15   17   65                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   58                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24    7                                                       
CONECT   26   24   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   55                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   51                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   42                                                  
CONECT   38   37    2   39                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42   37   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46   50                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   45                                                       
CONECT   51   33   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54                                                       
CONECT   54   53                                                            
CONECT   55   29   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55                                                            
CONECT   58   20   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62                                                            
CONECT   65   16   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65   68                                                       
CONECT   68   67   69   74                                                  
CONECT   69   68   70   73                                                  
CONECT   70   69   71                                                       
CONECT   71   70   72                                                       
CONECT   72   71   73                                                       
CONECT   73   72   69                                                       
CONECT   74   68   75   76                                                  
CONECT   75   74                                                            
CONECT   76   74   77                                                       
CONECT   77   76   78   84                                                  
CONECT   78   77   79                                                       
CONECT   79   78   80                                                       
CONECT   80   79   81                                                       
CONECT   81   80   82                                                       
CONECT   82   81   83                                                       
CONECT   83   82                                                            
CONECT   84   77   85   86                                                  
CONECT   85   84                                                            
CONECT   86   84                                                            
MASTER        0    0    0    0    0    0    0    0   86    0  184    0
END

View in JSmol

Synonyms

Value

Source

(2S)-7-Amino-2-{[(2S)-2-({[(10S,13S,16S,19R,22S,25S,26R)-22-[(2S)-butan-2-yl]-13-(3-carbamimidamidopropyl)-12,15,18,21,24-pentahydroxy-25-({hydroxy[(2R)-5-hydroxy-3,4-dihydro-2H-pyrrol-2-yl]methylidene}amino)-19,26-bis(propan-2-yl)-3,5,7,11,14,17,20,23-octaazapentacyclo[14.13.2.1,.1,.0,]tritriaconta-1,4(30),6,8(33),11,14,17,20,23,27(32),28-undecaen-10-yl](hydroxy)methylidene}amino)-1-hydroxy-2-(1H-imidazol-5-yl)ethylidene]amino}heptanoate

Generator

Chemical Formula

C₅₇H₈₂N₁₈O₁₁

Average Mass

1195.3980 Da

Monoisotopic Mass

1194.64105 Da

IUPAC Name

(2S)-7-amino-2-[(2S)-2-{[(10S,13S,16S,19R,22S,25S,26R)-22-[(2S)-butan-2-yl]-13-(3-carbamimidamidopropyl)-12,15,18,21,24-pentaoxo-25-[(2R)-5-oxopyrrolidine-2-amido]-19,26-bis(propan-2-yl)-3,5,7,11,14,17,20,23-octaazapentacyclo[14.13.2.1^{2,27}.1^{5,8}.0^{4,30}]tritriaconta-1(29),2(32),4(30),6,8(33),27-hexaen-10-yl]formamido}-2-(1H-imidazol-5-yl)acetamido]heptanoic acid

Traditional Name

(2S)-7-amino-2-[(2S)-2-{[(10S,13S,16S,19R,22S,25S,26R)-22-[(2S)-butan-2-yl]-13-(3-carbamimidamidopropyl)-19,26-diisopropyl-12,15,18,21,24-pentaoxo-25-[(2R)-5-oxopyrrolidine-2-amido]-3,5,7,11,14,17,20,23-octaazapentacyclo[14.13.2.1^{2,27}.1^{5,8}.0^{4,30}]tritriaconta-1(29),2(32),4(30),6,8(33),27-hexaen-10-yl]formamido}-2-(3H-imidazol-4-yl)acetamido]heptanoic acid

CAS Registry Number

Not Available

SMILES

CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@H]2CCC(=O)N2)[C@H](C(C)C)C2=CC=C3C(NC4=C3C[C@H](NC(=O)[C@H](NC1=O)C(C)C)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC1=CN4C=N1)C(=O)N[C@H](C(=O)N[C@@H](CCCCCN)C(O)=O)C1=CN=CN1)=C2

InChI Identifier

InChI=1S/C57H82N18O11/c1-7-29(6)44-53(82)71-43(28(4)5)52(81)70-39-22-33-32-15-14-30(42(27(2)3)46(55(84)72-44)74-49(78)35-16-17-41(76)65-35)20-37(32)66-47(33)75-24-31(64-26-75)21-38(69-48(77)34(67-50(39)79)13-11-19-62-57(59)60)51(80)73-45(40-23-61-25-63-40)54(83)68-36(56(85)86)12-9-8-10-18-58/h14-15,20,23-29,34-36,38-39,42-46,66H,7-13,16-19,21-22,58H2,1-6H3,(H,61,63)(H,65,76)(H,67,79)(H,68,83)(H,69,77)(H,70,81)(H,71,82)(H,72,84)(H,73,80)(H,74,78)(H,85,86)(H4,59,60,62)/t29-,34-,35+,36-,38-,39-,42+,43+,44-,45-,46-/m0/s1

InChI Key

FHWIRTXPSAFRCL-ZYCUMPKISA-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
Celosia argentea	Plant	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
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
3-alkylindole
Alpha-amino acid or derivatives
Indole or derivatives
Indole
Medium-chain fatty acid
Imidazolyl carboxylic acid derivative
Heterocyclic fatty acid
Amino fatty acid
Fatty acyl
Fatty acid
Benzenoid
N-substituted imidazole
Heteroaromatic compound
Cyclic carboximidic acid
Pyrroline
Pyrrole
Imidazole
Azole
Amino acid
Lactim
Guanidine
Amino acid or derivatives
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Primary aliphatic amine
Imine
Carbonyl group
Amine
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	-0.94	ALOGPS
logP	-4.4	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	3.29	ChemAxon
pKa (Strongest Basic)	12.11	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	16	ChemAxon
Polar Surface Area	449.41 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	330.17 m³·mol⁻¹	ChemAxon
Polarizability	127.84 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

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

162924854

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Celogentin D (NP0068749)

MOL for NP0068749 (Celogentin D)

3D MOL for NP0068749 (Celogentin D)

3D SDF for NP0068749 (Celogentin D)

3D-SDF for NP0068749 (Celogentin D)

PDB for NP0068749 (Celogentin D)

3D PDB for NP0068749 (Celogentin D)

SMILES for NP0068749 (Celogentin D)

INCHI for NP0068749 (Celogentin D)

Structure for NP0068749 (Celogentin D)

3D Structure for NP0068749 (Celogentin D)