NP-MRD: Showing NP-Card for Noducyclamide A4 (NP0332611)

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Record Information

Version

1.0

Created at

2024-03-11 22:38:13 UTC

Updated at

2024-03-11 23:16:13 UTC

NP-MRD ID

NP0332611

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Noducyclamide A4

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 03112422382D          

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    7.1447   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  4  3  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
  9 13  1  0  0  0  0
  8 14  2  0  0  0  0
  7 15  1  0  0  0  0
 16 15  1  0  0  0  0
 16 17  1  6  0  0  0
 16 18  1  0  0  0  0
  6 18  1  0  0  0  0
  5 19  2  0  0  0  0
  4 20  1  1  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
  2 25  1  0  0  0  0
 26 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 32 31  1  0  0  0  0
 32 33  1  1  0  0  0
 33 34  1  0  0  0  0
 35 34  1  0  0  0  0
 35 36  1  6  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 35 39  1  0  0  0  0
 39 40  1  0  0  0  0
 41 40  1  0  0  0  0
 41 42  1  6  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 41 45  1  1  0  0  0
 45 46  1  0  0  0  0
 47 46  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 50 49  1  0  0  0  0
 50 51  1  6  0  0  0
 51 52  1  0  0  0  0
 52 53  2  0  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 55 57  1  0  0  0  0
 57 58  2  0  0  0  0
 52 58  1  0  0  0  0
 50 59  1  1  0  0  0
 59 60  1  0  0  0  0
 10 60  1  0  0  0  0
 60 61  2  0  0  0  0
 49 62  2  0  0  0  0
 47 63  1  6  0  0  0
 63 64  1  0  0  0  0
 64 65  1  0  0  0  0
 64 66  1  0  0  0  0
 46 67  2  0  0  0  0
 40 68  2  0  0  0  0
 34 69  2  0  0  0  0
 32 70  1  6  0  0  0
 70 71  1  0  0  0  0
 71 72  1  0  0  0  0
 71 73  1  0  0  0  0
 31 74  2  0  0  0  0
 28 75  2  0  0  0  0
 26 76  1  6  0  0  0
 76 77  1  0  0  0  0
 77 78  1  0  0  0  0
 78 79  1  0  0  0  0
 79 80  1  0  0  0  0
 80 81  1  0  0  0  0
 81 82  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0332611

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCC[C@@H]1CC(=O)N[C@@H](CCC(N)=O)C(=O)N2C[C@H](O)C[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC2=CC=C(O)C=C2)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C58H93N11O13/c1-10-11-12-13-14-16-37-28-47(73)62-40(22-23-46(59)72)57(81)69-31-39(71)29-45(69)58(82)68-24-15-17-44(68)54(78)64-43(27-36-18-20-38(70)21-19-36)52(76)63-42(26-33(4)5)53(77)66-50(35(8)9)56(80)67-49(34(6)7)55(79)65-41(25-32(2)3)51(75)60-30-48(74)61-37/h18-21,32-35,37,39-45,49-50,70-71H,10-17,22-31H2,1-9H3,(H2,59,72)(H,60,75)(H,61,74)(H,62,73)(H,63,76)(H,64,78)(H,65,79)(H,66,77)(H,67,80)/t37-,39-,40+,41?,42-,43?,44+,45+,49-,50?/m1/s1

> <INCHI_KEY>
NWYPXVGEYZDCRN-WBCICHBTSA-N

> <FORMULA>
C58H93N11O13

> <MOLECULAR_WEIGHT>
1152.446

> <EXACT_MASS>
1151.695432099

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
175

> <JCHEM_AVERAGE_POLARIZABILITY>
123.05909392541614

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(3S,5R,9S,13R,19S,22R,25S,28R,31S,34S)-13-heptyl-5-hydroxy-31-[(4-hydroxyphenyl)methyl]-19,28-bis(2-methylpropyl)-2,8,11,15,18,21,24,27,30,33-decaoxo-22,25-bis(propan-2-yl)-1,7,10,14,17,20,23,26,29,32-decaazatricyclo[32.3.0.0^{3,7}]heptatriacontan-9-yl]propanamide

> <JCHEM_LOGP>
0.7697470479999974

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.642433145213902

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.50029954584192

> <JCHEM_PKA_STRONGEST_BASIC>
-5.958331586759135

> <JCHEM_POLAR_SURFACE_AREA>
356.96999999999997

> <JCHEM_REFRACTIVITY>
301.8804000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-[(3S,5R,9S,13R,19S,22R,25S,28R,31S,34S)-13-heptyl-5-hydroxy-31-[(4-hydroxyphenyl)methyl]-22,25-diisopropyl-19,28-bis(2-methylpropyl)-2,8,11,15,18,21,24,27,30,33-decaoxo-1,7,10,14,17,20,23,26,29,32-decaazatricyclo[32.3.0.0^{3,7}]heptatriacontan-9-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       9.336  -6.930   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       8.002  -9.240   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      10.669 -12.320   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      10.669 -13.860   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.248 -14.765   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       8.772 -16.230   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       7.232 -16.230   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.756 -17.694   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.002 -18.600   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.248 -17.694   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       8.030 -13.822   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      12.134 -14.336   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.039 -13.090   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      14.579 -13.090   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      12.134 -11.844   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       8.002 -12.320   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.337  -9.240   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      13.337  -7.700   0.000  0.00  0.00           N+0
HETATM   24  O   UNK     0      14.670 -10.010   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0       5.335  -4.620   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0       4.001  -0.770   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0      -0.000  -0.000   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   39  N   UNK     0      -0.000  -3.080   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0      -0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.000  -6.160   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   45  N   UNK     0       1.334  -6.930   0.000  0.00  0.00           N+0
HETATM   46  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   48  N   UNK     0       4.001 -10.010   0.000  0.00  0.00           N+0
HETATM   49  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       4.001 -13.090   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       4.001 -14.630   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       5.335 -15.400   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       5.335 -16.940   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       4.001 -17.710   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       4.001 -19.250   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0       2.667 -16.940   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       2.667 -15.400   0.000  0.00  0.00           C+0
HETATM   59  N   UNK     0       5.335 -13.860   0.000  0.00  0.00           N+0
HETATM   60  C   UNK     0       6.756 -14.765   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0       7.623 -13.492   0.000  0.00  0.00           O+0
HETATM   62  O   UNK     0       2.667 -12.320   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0       1.334 -10.010   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       1.960 -12.957   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0      -0.000 -12.320   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
HETATM   68  O   UNK     0      -1.532  -4.459   0.000  0.00  0.00           O+0
HETATM   69  O   UNK     0      -2.667  -0.000   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0       1.334   0.770   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0      -0.000   1.540   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0      -0.000   3.080   0.000  0.00  0.00           C+0
HETATM   74  O   UNK     0       2.667   1.540   0.000  0.00  0.00           O+0
HETATM   75  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   76  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      13.337  -4.620   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      14.670  -5.390   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0      16.004  -4.620   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   25                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   20                                                  
CONECT    5    4    6   19                                                  
CONECT    6    5    7   18                                                  
CONECT    7    6    8   15                                                  
CONECT    8    7    9   14                                                  
CONECT    9    8   10   13                                                  
CONECT   10    9   11   60                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    9                                                       
CONECT   14    8                                                            
CONECT   15    7   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16    6                                                       
CONECT   19    5                                                            
CONECT   20    4   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25    2   26                                                       
CONECT   26   25   27   76                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   75                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   74                                                  
CONECT   32   31   33   70                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   69                                                  
CONECT   35   34   36   39                                                  
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   35   40                                                       
CONECT   40   39   41   68                                                  
CONECT   41   40   42   45                                                  
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   41   46                                                       
CONECT   46   45   47   67                                                  
CONECT   47   46   48   63                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   62                                                  
CONECT   50   49   51   59                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53   58                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58                                                       
CONECT   58   57   52                                                       
CONECT   59   50   60                                                       
CONECT   60   59   10   61                                                  
CONECT   61   60                                                            
CONECT   62   49                                                            
CONECT   63   47   64                                                       
CONECT   64   63   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64                                                            
CONECT   67   46                                                            
CONECT   68   40                                                            
CONECT   69   34                                                            
CONECT   70   32   71                                                       
CONECT   71   70   72   73                                                  
CONECT   72   71                                                            
CONECT   73   71                                                            
CONECT   74   31                                                            
CONECT   75   28                                                            
CONECT   76   26   77                                                       
CONECT   77   76   78                                                       
CONECT   78   77   79                                                       
CONECT   79   78   80                                                       
CONECT   80   79   81                                                       
CONECT   81   80   82                                                       
CONECT   82   81                                                            
MASTER        0    0    0    0    0    0    0    0   82    0  170    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₈H₉₃N₁₁O₁₃

Average Mass

1152.4460 Da

Monoisotopic Mass

1151.69543 Da

IUPAC Name

3-[(3S,5R,9S,13R,19S,22R,25S,28R,31S,34S)-13-heptyl-5-hydroxy-31-[(4-hydroxyphenyl)methyl]-19,28-bis(2-methylpropyl)-2,8,11,15,18,21,24,27,30,33-decaoxo-22,25-bis(propan-2-yl)-1,7,10,14,17,20,23,26,29,32-decaazatricyclo[32.3.0.0^{3,7}]heptatriacontan-9-yl]propanamide

Traditional Name

3-[(3S,5R,9S,13R,19S,22R,25S,28R,31S,34S)-13-heptyl-5-hydroxy-31-[(4-hydroxyphenyl)methyl]-22,25-diisopropyl-19,28-bis(2-methylpropyl)-2,8,11,15,18,21,24,27,30,33-decaoxo-1,7,10,14,17,20,23,26,29,32-decaazatricyclo[32.3.0.0^{3,7}]heptatriacontan-9-yl]propanamide

CAS Registry Number

Not Available

SMILES

CCCCCCC[C@@H]1CC(=O)N[C@@H](CCC(N)=O)C(=O)N2C[C@H](O)C[C@H]2C(=O)N2CCC[C@H]2C(=O)N[C@@H](CC2=CC=C(O)C=C2)C(=O)N[C@H](CC(C)C)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)NCC(=O)N1

InChI Identifier

InChI=1S/C58H93N11O13/c1-10-11-12-13-14-16-37-28-47(73)62-40(22-23-46(59)72)57(81)69-31-39(71)29-45(69)58(82)68-24-15-17-44(68)54(78)64-43(27-36-18-20-38(70)21-19-36)52(76)63-42(26-33(4)5)53(77)66-50(35(8)9)56(80)67-49(34(6)7)55(79)65-41(25-32(2)3)51(75)60-30-48(74)61-37/h18-21,32-35,37,39-45,49-50,70-71H,10-17,22-31H2,1-9H3,(H2,59,72)(H,60,75)(H,61,74)(H,62,73)(H,63,76)(H,64,78)(H,65,79)(H,66,77)(H,67,80)/t37-,39-,40+,41?,42-,43?,44+,45+,49-,50?/m1/s1

InChI Key

NWYPXVGEYZDCRN-WBCICHBTSA-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	2024-03-11	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

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	0.77	ChemAxon
pKa (Strongest Acidic)	9.5	ChemAxon
pKa (Strongest Basic)	-6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	356.97 Å²	ChemAxon
Rotatable Bond Count	17	ChemAxon
Refractivity	301.88 m³·mol⁻¹	ChemAxon
Polarizability	123.06 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

Not Available

References

General References

Not Available

Showing NP-Card for Noducyclamide A4 (NP0332611)

MOL for NP0332611 (Noducyclamide A4)

3D MOL for NP0332611 (Noducyclamide A4)

3D SDF for NP0332611 (Noducyclamide A4)

3D-SDF for NP0332611 (Noducyclamide A4)

PDB for NP0332611 (Noducyclamide A4)

3D PDB for NP0332611 (Noducyclamide A4)

SMILES for NP0332611 (Noducyclamide A4)

INCHI for NP0332611 (Noducyclamide A4)

Structure for NP0332611 (Noducyclamide A4)

3D Structure for NP0332611 (Noducyclamide A4)