NP-MRD: Showing NP-Card for Noducyclamide B2 (NP0332613)

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Record Information

Version

2.0

Created at

2024-03-11 22:39:36 UTC

Updated at

2024-09-03 04:19:46 UTC

NP-MRD ID

NP0332613

Natural Product DOI

https://doi.org/10.57994/1873

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Noducyclamide B2

Description

Noducyclamide B2 belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds. Noducyclamide B2 was first documented in 2024 (PMID: 38587271). Based on a literature review very few articles have been published on Noducyclamide B2.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 03112422392D          

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  Mrv2104 03112422392D          

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M  END
> <DATABASE_ID>
NP0332613

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCC[C@@H]1CC(=O)N[C@@H](C(C)C)C(=O)N[C@H]([C@@H](O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C64H112N14O18/c1-16-18-19-20-21-22-38-26-46(84)72-47(31(5)6)58(90)76-51(53(85)33(9)10)61(93)67-35(12)54(86)70-41(25-30(3)4)55(87)69-40(23-24-44(65)82)63(95)77(15)52(34(11)17-2)62(94)71-42(28-45(66)83)56(88)75-50(37(14)80)64(96)78-29-39(81)27-43(78)57(89)73-48(32(7)8)59(91)74-49(36(13)79)60(92)68-38/h30-43,47-53,79-81,85H,16-29H2,1-15H3,(H2,65,82)(H2,66,83)(H,67,93)(H,68,92)(H,69,87)(H,70,86)(H,71,94)(H,72,84)(H,73,89)(H,74,91)(H,75,88)(H,76,90)/t34-,35-,36+,37+,38+,39+,40-,41+,42+,43-,47-,48+,49-,50-,51+,52-,53-/m0/s1

> <INCHI_KEY>
OEZSZHBVZQZGTM-GGMNOJBWSA-N

> <FORMULA>
C64H112N14O18

> <MOLECULAR_WEIGHT>
1365.68

> <EXACT_MASS>
1364.827902822

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
208

> <JCHEM_AVERAGE_POLARIZABILITY>
146.12031136560356

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
16

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(3R,6S,9R,13S,16R,19S,22R,25S,28S,31R,34S,38R,39aS)-28-[(2S)-butan-2-yl]-31-(carbamoylmethyl)-9-heptyl-38-hydroxy-16-[(1S)-1-hydroxy-2-methylpropyl]-6,34-bis[(1R)-1-hydroxyethyl]-19,27-dimethyl-22-(2-methylpropyl)-1,4,7,11,14,17,20,23,26,29,32,35-dodecaoxo-3,13-bis(propan-2-yl)-octatriacontahydro-1H-pyrrolo[2,1-i]1,4,7,10,13,16,19,22,25,28,31,34-dodecaazacycloheptatriacontan-25-yl]propanamide

> <JCHEM_LOGP>
-3.5105876606666664

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.603998129980146

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.21578849593191

> <JCHEM_POLAR_SURFACE_AREA>
498.71999999999986

> <JCHEM_REFRACTIVITY>
346.2405000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-[(3R,6S,9R,13S,16R,19S,22R,25S,28S,31R,34S,38R,39aS)-28-[(2S)-butan-2-yl]-31-(carbamoylmethyl)-9-heptyl-38-hydroxy-16-[(1S)-1-hydroxy-2-methylpropyl]-6,34-bis[(1R)-1-hydroxyethyl]-3,13-diisopropyl-19,27-dimethyl-22-(2-methylpropyl)-1,4,7,11,14,17,20,23,26,29,32,35-dodecaoxo-hexacosahydropyrrolo[2,1-i]1,4,7,10,13,16,19,22,25,28,31,34-dodecaazacycloheptatriacontan-25-yl]propanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-MAR-24   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-MAR-24         0                                  
HETATM    1  O   UNK     0      -1.226  -7.100   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -2.740  -7.382   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -2.588  -8.914   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -2.697 -10.450   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.064 -11.946   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -3.678 -13.358   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -4.523 -14.646   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.311 -15.597   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -3.528 -17.121   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.882 -15.022   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.665 -13.498   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.670 -15.973   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.572 -15.773   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      -6.797 -16.706   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      -8.163 -17.419   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -7.568 -18.839   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -9.629 -17.890   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0     -11.153 -18.108   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0     -12.693 -18.064   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -12.866 -19.594   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -11.628 -20.510   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0     -10.216 -19.896   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -11.802 -22.040   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -14.202 -17.761   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0     -15.639 -17.207   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0     -16.962 -16.418   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -17.860 -17.669   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -19.393 -17.517   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0     -20.291 -18.768   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0     -19.656 -20.171   0.000  0.00  0.00           N+0
HETATM   31  O   UNK     0     -21.823 -18.616   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0     -18.132 -15.417   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0     -19.117 -14.233   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0     -20.380 -15.113   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -19.887 -12.899   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0     -21.281 -13.553   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0     -21.411 -15.088   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -22.806 -15.742   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0     -22.544 -12.673   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0     -20.420 -11.455   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0     -20.702  -9.941   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0     -20.724  -8.401   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -22.260  -8.292   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0     -23.122  -9.568   0.000  0.00  0.00           C+0
HETATM   45  N   UNK     0     -24.658  -9.459   0.000  0.00  0.00           N+0
HETATM   46  O   UNK     0     -22.448 -10.953   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0     -20.485  -6.879   0.000  0.00  0.00           C+0
HETATM   48  N   UNK     0     -19.992  -5.420   0.000  0.00  0.00           N+0
HETATM   49  C   UNK     0     -19.261  -4.065   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -20.548  -3.221   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0     -20.461  -1.684   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0     -21.924  -3.914   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -18.310  -2.854   0.000  0.00  0.00           C+0
HETATM   54  N   UNK     0     -17.169  -1.820   0.000  0.00  0.00           N+0
HETATM   55  C   UNK     0     -15.869  -0.994   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0     -16.253   0.497   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0     -17.790   0.593   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0     -18.616   1.893   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0     -18.356  -0.839   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0     -19.437  -1.804   0.000  0.00  0.00           O+0
HETATM   61  O   UNK     0     -21.981  -6.512   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0     -21.905 -11.864   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0     -19.229 -16.499   0.000  0.00  0.00           O+0
HETATM   64  O   UNK     0     -14.632 -19.240   0.000  0.00  0.00           O+0
HETATM   65  O   UNK     0      -9.283 -19.391   0.000  0.00  0.00           O+0
HETATM   66  O   UNK     0      -4.539 -16.914   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0      -1.605 -12.438   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0      -1.176 -10.689   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      -0.622 -12.126   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0      -0.208  -9.491   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      -3.150  -5.897   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      -3.804  -4.503   0.000  0.00  0.00           C+0
HETATM   73  N   UNK     0      -4.684  -3.239   0.000  0.00  0.00           N+0
HETATM   74  C   UNK     0      -5.765  -2.143   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      -7.016  -1.245   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      -6.227   0.078   0.000  0.00  0.00           C+0
HETATM   77  O   UNK     0      -6.978   1.423   0.000  0.00  0.00           O+0
HETATM   78  C   UNK     0      -4.688   0.056   0.000  0.00  0.00           C+0
HETATM   79  N   UNK     0      -8.401  -0.571   0.000  0.00  0.00           N+0
HETATM   80  C   UNK     0      -9.880  -0.141   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0     -11.410   0.033   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0     -11.366   1.573   0.000  0.00  0.00           C+0
HETATM   83  C   UNK     0     -12.678   2.380   0.000  0.00  0.00           C+0
HETATM   84  C   UNK     0     -10.011   2.305   0.000  0.00  0.00           C+0
HETATM   85  N   UNK     0     -12.947  -0.054   0.000  0.00  0.00           N+0
HETATM   86  C   UNK     0     -14.448  -0.400   0.000  0.00  0.00           C+0
HETATM   87  O   UNK     0     -14.920   1.066   0.000  0.00  0.00           O+0
HETATM   88  O   UNK     0      -9.577   1.369   0.000  0.00  0.00           O+0
HETATM   89  O   UNK     0      -4.764  -0.972   0.000  0.00  0.00           O+0
HETATM   90  C   UNK     0      -2.470  -3.733   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0      -1.136  -4.503   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0       0.197  -3.733   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0       1.531  -4.503   0.000  0.00  0.00           C+0
HETATM   94  C   UNK     0       2.865  -3.733   0.000  0.00  0.00           C+0
HETATM   95  C   UNK     0       4.198  -4.503   0.000  0.00  0.00           C+0
HETATM   96  C   UNK     0       5.532  -3.733   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   71                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   68                                                  
CONECT    5    4    6   67                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   13                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10                                                            
CONECT   13    7   14   66                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   65                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   19   25   64                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   32                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29                                                            
CONECT   32   26   33   63                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   40                                                  
CONECT   36   35   37   39                                                  
CONECT   37   36   38                                                       
CONECT   38   37                                                            
CONECT   39   36                                                            
CONECT   40   35   41   62                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   47                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   42   48   61                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   53                                                  
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50                                                            
CONECT   53   49   54   60                                                  
CONECT   54   53   55   59                                                  
CONECT   55   54   56   86                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   54                                                       
CONECT   60   53                                                            
CONECT   61   47                                                            
CONECT   62   40                                                            
CONECT   63   32                                                            
CONECT   64   24                                                            
CONECT   65   17                                                            
CONECT   66   13                                                            
CONECT   67    5                                                            
CONECT   68    4   69   70                                                  
CONECT   69   68                                                            
CONECT   70   68                                                            
CONECT   71    2   72                                                       
CONECT   72   71   73   90                                                  
CONECT   73   72   74                                                       
CONECT   74   73   75   89                                                  
CONECT   75   74   76   79                                                  
CONECT   76   75   77   78                                                  
CONECT   77   76                                                            
CONECT   78   76                                                            
CONECT   79   75   80                                                       
CONECT   80   79   81   88                                                  
CONECT   81   80   82   85                                                  
CONECT   82   81   83   84                                                  
CONECT   83   82                                                            
CONECT   84   82                                                            
CONECT   85   81   86                                                       
CONECT   86   85   55   87                                                  
CONECT   87   86                                                            
CONECT   88   80                                                            
CONECT   89   74                                                            
CONECT   90   72   91                                                       
CONECT   91   90   92                                                       
CONECT   92   91   93                                                       
CONECT   93   92   94                                                       
CONECT   94   93   95                                                       
CONECT   95   94   96                                                       
CONECT   96   95                                                            
MASTER        0    0    0    0    0    0    0    0   96    0  194    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₆₄H₁₁₂N₁₄O₁₈

Average Mass

1365.6800 Da

Monoisotopic Mass

1364.82790 Da

IUPAC Name

3-[(3R,6S,9R,13S,16R,19S,22R,25S,28S,31R,34S,38R,39aS)-28-[(2S)-butan-2-yl]-31-(carbamoylmethyl)-9-heptyl-38-hydroxy-16-[(1S)-1-hydroxy-2-methylpropyl]-6,34-bis[(1R)-1-hydroxyethyl]-19,27-dimethyl-22-(2-methylpropyl)-1,4,7,11,14,17,20,23,26,29,32,35-dodecaoxo-3,13-bis(propan-2-yl)-octatriacontahydro-1H-pyrrolo[2,1-i]1,4,7,10,13,16,19,22,25,28,31,34-dodecaazacycloheptatriacontan-25-yl]propanamide

Traditional Name

3-[(3R,6S,9R,13S,16R,19S,22R,25S,28S,31R,34S,38R,39aS)-28-[(2S)-butan-2-yl]-31-(carbamoylmethyl)-9-heptyl-38-hydroxy-16-[(1S)-1-hydroxy-2-methylpropyl]-6,34-bis[(1R)-1-hydroxyethyl]-3,13-diisopropyl-19,27-dimethyl-22-(2-methylpropyl)-1,4,7,11,14,17,20,23,26,29,32,35-dodecaoxo-hexacosahydropyrrolo[2,1-i]1,4,7,10,13,16,19,22,25,28,31,34-dodecaazacycloheptatriacontan-25-yl]propanamide

CAS Registry Number

Not Available

SMILES

CCCCCCC[C@@H]1CC(=O)N[C@@H](C(C)C)C(=O)N[C@H]([C@@H](O)C(C)C)C(=O)N[C@@H](C)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](CCC(N)=O)C(=O)N(C)[C@@H]([C@@H](C)CC)C(=O)N[C@H](CC(N)=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N2C[C@H](O)C[C@H]2C(=O)N[C@H](C(C)C)C(=O)N[C@@H]([C@@H](C)O)C(=O)N1

InChI Identifier

InChI=1S/C64H112N14O18/c1-16-18-19-20-21-22-38-26-46(84)72-47(31(5)6)58(90)76-51(53(85)33(9)10)61(93)67-35(12)54(86)70-41(25-30(3)4)55(87)69-40(23-24-44(65)82)63(95)77(15)52(34(11)17-2)62(94)71-42(28-45(66)83)56(88)75-50(37(14)80)64(96)78-29-39(81)27-43(78)57(89)73-48(32(7)8)59(91)74-49(36(13)79)60(92)68-38/h30-43,47-53,79-81,85H,16-29H2,1-15H3,(H2,65,82)(H2,66,83)(H,67,93)(H,68,92)(H,69,87)(H,70,86)(H,71,94)(H,72,84)(H,73,89)(H,74,91)(H,75,88)(H,76,90)/t34-,35-,36+,37+,38+,39+,40-,41+,42+,43-,47-,48+,49-,50-,51+,52-,53-/m0/s1

InChI Key

OEZSZHBVZQZGTM-GGMNOJBWSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
TOCSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	chinsoon@osi.lv	Latvian Institute of Organic synthesis	Chin-Soon Phan	2024-08-26	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	chinsoon@osi.lv	Latvian Institute of Organic synthesis	Chin-Soon Phan	2024-08-26	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	chinsoon@osi.lv	Latvian Institute of Organic synthesis	Chin-Soon Phan	2024-08-26	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	chinsoon@osi.lv	Latvian Institute of Organic synthesis	Chin-Soon Phan	2024-08-26	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, C2D6OS, experimental)	chinsoon@osi.lv	Latvian Institute of Organic synthesis	Chin-Soon Phan	2024-08-26	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	chinsoon@osi.lv	Latvian Institute of Organic synthesis	Chin-Soon Phan	2024-08-26	View Spectrum
TOCSY NMR	[¹H, ¹H] NMR Spectrum (2D, 600 MHz, C2D6OS, experimental)	chinsoon@osi.lv	Latvian Institute of Organic synthesis	Chin-Soon Phan	2024-03-11	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
sp. NIES-3585		Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as oligopeptides. These are organic compounds containing a sequence of between three and ten alpha-amino acids joined by peptide bonds.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Oligopeptides

Alternative Parents

Substituents

Alpha-oligopeptide
Glutamine or derivatives
Leucine or derivatives
Isoleucine or derivatives
Asparagine or derivatives
Valine or derivatives
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alanine or derivatives
Alpha-amino acid or derivatives
N-substituted-alpha-amino acid
Pyrrolidine-2-carboxamide
Pyrrolidine carboxylic acid or derivatives
N-acylpyrrolidine
Fatty acyl
N-acyl-amine
Fatty amide
Tertiary carboxylic acid amide
Pyrrolidine
Secondary alcohol
Lactam
Carboxamide group
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
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	-3.5	ChemAxon
pKa (Strongest Acidic)	11.22	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	16	ChemAxon
Polar Surface Area	498.72 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	346.24 m³·mol⁻¹	ChemAxon
Polarizability	146.12 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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Mehjabin JJ, Phan CS, Okino T: Noducyclamides A1-A4, B1, and B2 from the Cyanobacterium Nodularia sp. NIES-3585. J Nat Prod. 2024 Apr 26;87(4):984-993. doi: 10.1021/acs.jnatprod.3c01272. Epub 2024 Apr 8. [PubMed:38587271 ]

Showing NP-Card for Noducyclamide B2 (NP0332613)

MOL for NP0332613 (Noducyclamide B2)

3D MOL for NP0332613 (Noducyclamide B2)

3D SDF for NP0332613 (Noducyclamide B2)

3D-SDF for NP0332613 (Noducyclamide B2)

PDB for NP0332613 (Noducyclamide B2)

3D PDB for NP0332613 (Noducyclamide B2)

SMILES for NP0332613 (Noducyclamide B2)

INCHI for NP0332613 (Noducyclamide B2)

Structure for NP0332613 (Noducyclamide B2)

3D Structure for NP0332613 (Noducyclamide B2)