NP-MRD: Showing NP-Card for 4-hydroxy-3-[(4-methoxyphenyl)methyl]-2,6,8,11,14,17,18,20,23-nonamethyl-12,24-bis(2-methylpropyl)-9,15-bis(sec-butyl)-3h,6h,9h,12h,15h,18h,21h,24h,27h,28h,29h,29ah-pyrrolo[1,2-a]1,4,7,10,13,16,19,22,25-nonaazacycloheptacosan-1,7,10,13,16,19,22,25-octone (NP0193032)

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Record Information

Version

2.0

Created at

2022-09-04 10:22:30 UTC

Updated at

2022-09-04 10:22:30 UTC

NP-MRD ID

NP0193032

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-hydroxy-3-[(4-methoxyphenyl)methyl]-2,6,8,11,14,17,18,20,23-nonamethyl-12,24-bis(2-methylpropyl)-9,15-bis(sec-butyl)-3h,6h,9h,12h,15h,18h,21h,24h,27h,28h,29h,29ah-pyrrolo[1,2-a]1,4,7,10,13,16,19,22,25-nonaazacycloheptacosan-1,7,10,13,16,19,22,25-octone

Description

9,15-Bis(butan-2-yl)-4-hydroxy-3-[(4-methoxyphenyl)methyl]-2,6,8,11,14,17,18,20,23-nonamethyl-12,24-bis(2-methylpropyl)-1H,2H,3H,6H,7H,8H,9H,10H,11H,12H,13H,14H,15H,16H,17H,18H,19H,20H,21H,22H,23H,24H,25H,27H,28H,29H,29aH-pyrrolo[1,2-a]1,4,7,10,13,16,19,22,25-nonaazacycloheptacosan-1,7,10,13,16,19,22,25-octone 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. 4-hydroxy-3-[(4-methoxyphenyl)methyl]-2,6,8,11,14,17,18,20,23-nonamethyl-12,24-bis(2-methylpropyl)-9,15-bis(sec-butyl)-3h,6h,9h,12h,15h,18h,21h,24h,27h,28h,29h,29ah-pyrrolo[1,2-a]1,4,7,10,13,16,19,22,25-nonaazacycloheptacosan-1,7,10,13,16,19,22,25-octone is found in Clonostachys rogersoniana. Based on a literature review very few articles have been published on 9,15-bis(butan-2-yl)-4-hydroxy-3-[(4-methoxyphenyl)methyl]-2,6,8,11,14,17,18,20,23-nonamethyl-12,24-bis(2-methylpropyl)-1H,2H,3H,6H,7H,8H,9H,10H,11H,12H,13H,14H,15H,16H,17H,18H,19H,20H,21H,22H,23H,24H,25H,27H,28H,29H,29aH-pyrrolo[1,2-a]1,4,7,10,13,16,19,22,25-nonaazacycloheptacosan-1,7,10,13,16,19,22,25-octone.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042212222D          

 73 75  0  0  0  0            999 V2000
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M  END

     RDKit          3D

162164  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309042212222D          

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    1.7438  -12.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2859  -10.9949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2713  -10.1701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3924   -8.8948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4070   -9.7197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0994   -8.4697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6409   -9.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3725   -9.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4507   -8.9345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9921   -9.5570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7190   -8.1544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2939   -7.4474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 39 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 46 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
 60 61  1  0  0  0  0
 61 62  1  0  0  0  0
 60 63  1  0  0  0  0
 63 64  2  0  0  0  0
 57 64  1  0  0  0  0
 55 65  1  0  0  0  0
 65 66  1  0  0  0  0
 65 67  2  0  0  0  0
 67 68  1  4  0  0  0
 68 69  1  0  0  0  0
 68 70  1  0  0  0  0
 70 71  2  0  0  0  0
 70 72  1  0  0  0  0
  5 72  1  0  0  0  0
 72 73  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0193032

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C1N(C)C(=O)C(CC(C)C)N(C)C(=O)C(C(C)CC)N(C)C(=O)C(C)N=C(O)C(CC2=CC=C(OC)C=C2)N(C)C(=O)C2CCCN2C(=O)C(CC(C)C)N(C)C(=O)CN(C)C(=O)C(C)N(C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C54H89N9O10/c1-19-34(7)45-53(71)57(12)37(10)49(67)56(11)31-44(64)58(13)43(29-33(5)6)52(70)63-27-21-22-40(63)50(68)59(14)41(30-38-23-25-39(73-18)26-24-38)47(65)55-36(9)48(66)61(16)46(35(8)20-2)54(72)60(15)42(28-32(3)4)51(69)62(45)17/h23-26,32-37,40-43,45-46H,19-22,27-31H2,1-18H3,(H,55,65)

> <INCHI_KEY>
JLHTWKAMOWZDGJ-UHFFFAOYSA-N

> <FORMULA>
C54H89N9O10

> <MOLECULAR_WEIGHT>
1024.359

> <EXACT_MASS>
1023.673240102

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
162

> <JCHEM_AVERAGE_POLARIZABILITY>
111.05376572804842

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9,15-bis(butan-2-yl)-4-hydroxy-3-[(4-methoxyphenyl)methyl]-2,6,8,11,14,17,18,20,23-nonamethyl-12,24-bis(2-methylpropyl)-1H,2H,3H,6H,7H,8H,9H,10H,11H,12H,13H,14H,15H,16H,17H,18H,19H,20H,21H,22H,23H,24H,25H,27H,28H,29H,29aH-pyrrolo[1,2-a]1,4,7,10,13,16,19,22,25-nonaazacycloheptacosan-1,7,10,13,16,19,22,25-octone

> <JCHEM_LOGP>
3.9315701333333326

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.452065715816632

> <JCHEM_PKA_STRONGEST_BASIC>
1.2494558795009996

> <JCHEM_POLAR_SURFACE_AREA>
204.3

> <JCHEM_REFRACTIVITY>
279.293

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-3-[(4-methoxyphenyl)methyl]-2,6,8,11,14,17,18,20,23-nonamethyl-12,24-bis(2-methylpropyl)-9,15-bis(sec-butyl)-3H,6H,9H,12H,15H,18H,21H,24H,27H,28H,29H,29aH-pyrrolo[1,2-a]1,4,7,10,13,16,19,22,25-nonaazacycloheptacosan-1,7,10,13,16,19,22,25-octone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0      12.956 -18.578   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      12.403 -17.140   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.882 -16.900   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.913 -18.097   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.330 -15.462   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      11.299 -14.265   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      12.820 -14.505   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0      10.747 -12.827   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       9.290 -12.326   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      12.066 -12.034   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      13.413 -12.780   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      14.733 -11.987   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      14.706 -10.447   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      16.080 -12.733   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.039 -10.494   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      13.359  -9.701   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0      10.692  -9.748   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       9.254 -10.300   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      11.193  -8.292   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      12.705  -7.997   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.715  -9.159   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.206  -6.541   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.717  -6.247   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.182  -7.130   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      10.683  -5.673   0.000  0.00  0.00           O+0
HETATM   26  N   UNK     0       8.671  -7.424   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0       7.924  -8.771   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.118  -5.986   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.087  -4.789   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.597  -5.746   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       6.045  -4.308   0.000  0.00  0.00           O+0
HETATM   32  N   UNK     0       5.628  -6.943   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0       5.923  -8.455   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.281  -6.197   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.962  -6.990   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       1.614  -6.244   0.000  0.00  0.00           O+0
HETATM   37  N   UNK     0       2.989  -8.530   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0       4.186  -9.499   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.477  -8.824   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.467  -7.662   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.045  -7.957   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.546  -9.413   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.056  -6.795   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.674 -10.594   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -0.420  -9.630   0.000  0.00  0.00           O+0
HETATM   46  N   UNK     0       1.987 -11.442   0.000  0.00  0.00           N+0
HETATM   47  C   UNK     0       1.148 -10.151   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -0.340 -10.550   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -0.420 -12.088   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       1.018 -12.640   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       1.570 -14.077   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       0.601 -15.274   0.000  0.00  0.00           O+0
HETATM   53  N   UNK     0       3.091 -14.318   0.000  0.00  0.00           N+0
HETATM   54  C   UNK     0       4.253 -13.307   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       3.119 -15.857   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       1.799 -16.651   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       1.826 -18.191   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       3.173 -18.937   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       3.201 -20.477   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       1.881 -21.270   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0       1.908 -22.810   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0       3.255 -23.556   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       0.534 -20.524   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       0.506 -18.984   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       4.466 -16.604   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0       4.493 -18.143   0.000  0.00  0.00           O+0
HETATM   67  N   UNK     0       5.786 -15.810   0.000  0.00  0.00           N+0
HETATM   68  C   UNK     0       6.796 -16.972   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       6.295 -18.428   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       8.308 -16.678   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0       9.319 -17.840   0.000  0.00  0.00           O+0
HETATM   72  N   UNK     0       8.809 -15.222   0.000  0.00  0.00           N+0
HETATM   73  C   UNK     0       8.015 -13.902   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   72                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12                                                            
CONECT   15   10   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   24                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22                                                            
CONECT   24   19   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   44                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   39   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   50                                                  
CONECT   47   46   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   46   51                                                  
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56   65                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58   64                                                  
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   61   63                                                  
CONECT   61   60   62                                                       
CONECT   62   61                                                            
CONECT   63   60   64                                                       
CONECT   64   63   57                                                       
CONECT   65   55   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65   68                                                       
CONECT   68   67   69   70                                                  
CONECT   69   68                                                            
CONECT   70   68   71   72                                                  
CONECT   71   70                                                            
CONECT   72   70    5   73                                                  
CONECT   73   72                                                            
MASTER        0    0    0    0    0    0    0    0   73    0  150    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₄H₈₉N₉O₁₀

Average Mass

1024.3590 Da

Monoisotopic Mass

1023.67324 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCC(C)C1N(C)C(=O)C(CC(C)C)N(C)C(=O)C(C(C)CC)N(C)C(=O)C(C)N=C(O)C(CC2=CC=C(OC)C=C2)N(C)C(=O)C2CCCN2C(=O)C(CC(C)C)N(C)C(=O)CN(C)C(=O)C(C)N(C)C1=O

InChI Identifier

InChI=1S/C54H89N9O10/c1-19-34(7)45-53(71)57(12)37(10)49(67)56(11)31-44(64)58(13)43(29-33(5)6)52(70)63-27-21-22-40(63)50(68)59(14)41(30-38-23-25-39(73-18)26-24-38)47(65)55-36(9)48(66)61(16)46(35(8)20-2)54(72)60(15)42(28-32(3)4)51(69)62(45)17/h23-26,32-37,40-43,45-46H,19-22,27-31H2,1-18H3,(H,55,65)

InChI Key

JLHTWKAMOWZDGJ-UHFFFAOYSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Clonostachys rogersoniana	LOTUS Database	35616633

Chemical Taxonomy

Description

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
Macrolactam
Alpha-amino acid or derivatives
Phenoxy compound
Anisole
Phenol ether
Methoxybenzene
Alkyl aryl ether
Monocyclic benzene moiety
Benzenoid
Pyrrolidine
Tertiary carboxylic acid amide
Carboxamide group
Lactam
Secondary carboxylic acid amide
Ether
Azacycle
Organoheterocyclic compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxygen compound
Organic nitrogen compound
Carbonyl group
Organic oxide
Organopnictogen compound
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

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

72805023

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-hydroxy-3-[(4-methoxyphenyl)methyl]-2,6,8,11,14,17,18,20,23-nonamethyl-12,24-bis(2-methylpropyl)-9,15-bis(sec-butyl)-3h,6h,9h,12h,15h,18h,21h,24h,27h,28h,29h,29ah-pyrrolo[1,2-a]1,4,7,10,13,16,19,22,25-nonaazacycloheptacosan-1,7,10,13,16,19,22,25-octone (NP0193032)

MOL for NP0193032 (4-hydroxy-3-[(4-methoxyphenyl)methyl]-2,6,8,11,14,17,18,20,23-nonamethyl-12,24-bis(2-methylpropyl)-9,15-bis(sec-butyl)-3h,6h,9h,12h,15h,18h,21h,24h,27h,28h,29h,29ah-pyrrolo[1,2-a]1,4,7,10,13,16,19,22,25-nonaazacycloheptacosan-1,7,10,13,16,19,22,25-octone)

3D MOL for NP0193032 (4-hydroxy-3-[(4-methoxyphenyl)methyl]-2,6,8,11,14,17,18,20,23-nonamethyl-12,24-bis(2-methylpropyl)-9,15-bis(sec-butyl)-3h,6h,9h,12h,15h,18h,21h,24h,27h,28h,29h,29ah-pyrrolo[1,2-a]1,4,7,10,13,16,19,22,25-nonaazacycloheptacosan-1,7,10,13,16,19,22,25-octone)

3D SDF for NP0193032 (4-hydroxy-3-[(4-methoxyphenyl)methyl]-2,6,8,11,14,17,18,20,23-nonamethyl-12,24-bis(2-methylpropyl)-9,15-bis(sec-butyl)-3h,6h,9h,12h,15h,18h,21h,24h,27h,28h,29h,29ah-pyrrolo[1,2-a]1,4,7,10,13,16,19,22,25-nonaazacycloheptacosan-1,7,10,13,16,19,22,25-octone)

3D-SDF for NP0193032 (4-hydroxy-3-[(4-methoxyphenyl)methyl]-2,6,8,11,14,17,18,20,23-nonamethyl-12,24-bis(2-methylpropyl)-9,15-bis(sec-butyl)-3h,6h,9h,12h,15h,18h,21h,24h,27h,28h,29h,29ah-pyrrolo[1,2-a]1,4,7,10,13,16,19,22,25-nonaazacycloheptacosan-1,7,10,13,16,19,22,25-octone)

PDB for NP0193032 (4-hydroxy-3-[(4-methoxyphenyl)methyl]-2,6,8,11,14,17,18,20,23-nonamethyl-12,24-bis(2-methylpropyl)-9,15-bis(sec-butyl)-3h,6h,9h,12h,15h,18h,21h,24h,27h,28h,29h,29ah-pyrrolo[1,2-a]1,4,7,10,13,16,19,22,25-nonaazacycloheptacosan-1,7,10,13,16,19,22,25-octone)

3D PDB for NP0193032 (4-hydroxy-3-[(4-methoxyphenyl)methyl]-2,6,8,11,14,17,18,20,23-nonamethyl-12,24-bis(2-methylpropyl)-9,15-bis(sec-butyl)-3h,6h,9h,12h,15h,18h,21h,24h,27h,28h,29h,29ah-pyrrolo[1,2-a]1,4,7,10,13,16,19,22,25-nonaazacycloheptacosan-1,7,10,13,16,19,22,25-octone)

SMILES for NP0193032 (4-hydroxy-3-[(4-methoxyphenyl)methyl]-2,6,8,11,14,17,18,20,23-nonamethyl-12,24-bis(2-methylpropyl)-9,15-bis(sec-butyl)-3h,6h,9h,12h,15h,18h,21h,24h,27h,28h,29h,29ah-pyrrolo[1,2-a]1,4,7,10,13,16,19,22,25-nonaazacycloheptacosan-1,7,10,13,16,19,22,25-octone)

INCHI for NP0193032 (4-hydroxy-3-[(4-methoxyphenyl)methyl]-2,6,8,11,14,17,18,20,23-nonamethyl-12,24-bis(2-methylpropyl)-9,15-bis(sec-butyl)-3h,6h,9h,12h,15h,18h,21h,24h,27h,28h,29h,29ah-pyrrolo[1,2-a]1,4,7,10,13,16,19,22,25-nonaazacycloheptacosan-1,7,10,13,16,19,22,25-octone)

Structure for NP0193032 (4-hydroxy-3-[(4-methoxyphenyl)methyl]-2,6,8,11,14,17,18,20,23-nonamethyl-12,24-bis(2-methylpropyl)-9,15-bis(sec-butyl)-3h,6h,9h,12h,15h,18h,21h,24h,27h,28h,29h,29ah-pyrrolo[1,2-a]1,4,7,10,13,16,19,22,25-nonaazacycloheptacosan-1,7,10,13,16,19,22,25-octone)

3D Structure for NP0193032 (4-hydroxy-3-[(4-methoxyphenyl)methyl]-2,6,8,11,14,17,18,20,23-nonamethyl-12,24-bis(2-methylpropyl)-9,15-bis(sec-butyl)-3h,6h,9h,12h,15h,18h,21h,24h,27h,28h,29h,29ah-pyrrolo[1,2-a]1,4,7,10,13,16,19,22,25-nonaazacycloheptacosan-1,7,10,13,16,19,22,25-octone)