NP-MRD: Showing NP-Card for (3r,6r,9s,12r,15r)-12-[(2s)-butan-2-yl]-3-(1h-indol-3-ylmethyl)-6,9-diisopropyl-15-(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclodocosa-1,4,7,10,13,16,19-heptaene-2,5,8,11,14,17,20-heptol (NP0329076)

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Record Information

Version

2.0

Created at

2022-09-12 13:07:03 UTC

Updated at

2022-09-12 13:07:04 UTC

NP-MRD ID

NP0329076

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3r,6r,9s,12r,15r)-12-[(2s)-butan-2-yl]-3-(1h-indol-3-ylmethyl)-6,9-diisopropyl-15-(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclodocosa-1,4,7,10,13,16,19-heptaene-2,5,8,11,14,17,20-heptol

Description

(3R,6R,9S,12R,15R)-12-[(2S)-butan-2-yl]-3-[(1H-indol-3-yl)methyl]-15-(2-methylpropyl)-6,9-bis(propan-2-yl)-1,4,7,10,13,16,19-heptaazacyclodocosa-1,4,7,10,13,16,19-heptaene-2,5,8,11,14,17,20-heptol belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. (3r,6r,9s,12r,15r)-12-[(2s)-butan-2-yl]-3-(1h-indol-3-ylmethyl)-6,9-diisopropyl-15-(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclodocosa-1,4,7,10,13,16,19-heptaene-2,5,8,11,14,17,20-heptol is found in Clonostachys rosea. Based on a literature review very few articles have been published on (3R,6R,9S,12R,15R)-12-[(2S)-butan-2-yl]-3-[(1H-indol-3-yl)methyl]-15-(2-methylpropyl)-6,9-bis(propan-2-yl)-1,4,7,10,13,16,19-heptaazacyclodocosa-1,4,7,10,13,16,19-heptaene-2,5,8,11,14,17,20-heptol.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309122215072D          

 53 55  0  0  1  0            999 V2000
   13.5101   -9.0190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4060   -7.7928    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.9581   -8.4059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7031   -9.1905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2551   -9.8036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.9383  -11.5444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3441   -8.7490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 28 36  1  0  0  0  0
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  5 52  1  0  0  0  0
 52 53  1  4  0  0  0
M  END

     RDKit          3D

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 47103  1  6
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 50110  1  0
 41 95  1  0
 42 96  1  0
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 42 98  1  0
 43 99  1  0
 43100  1  0
 43101  1  0
M  END


  Mrv1652309122215072D          

 53 55  0  0  1  0            999 V2000
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   13.7650   -8.2344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.4060   -7.7928    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   13.2551   -9.8036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.1932  -10.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3441   -8.7490    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1630   -6.1981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2249   -5.2419    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6729   -4.6288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9278   -3.8442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4429   -3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9278   -2.5093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7125   -2.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4269   -2.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1414   -2.7643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1414   -3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4269   -4.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7125   -3.5893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6459   -4.7274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4528   -4.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0938   -4.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7499   -5.9535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0049   -5.1689    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3020   -6.5666    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.5569   -5.7820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3639   -5.6105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4707   -4.9615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1089   -6.3951    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.6610   -7.0082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2130   -6.3951    0.0000 O   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  1  0  0  0
  5  3  1  6  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  4  0  0  0
  7  9  1  0  0  0  0
  9 10  1  1  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  4  0  0  0
 15 17  1  0  0  0  0
 18 17  1  4  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 22  1  4  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  1  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 28 36  1  0  0  0  0
 31 36  1  0  0  0  0
 26 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  4  0  0  0
 38 40  1  0  0  0  0
 40 41  1  1  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
 40 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  4  0  0  0
 45 47  1  0  0  0  0
 47 48  1  1  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 47 51  1  0  0  0  0
 51 52  2  0  0  0  0
  5 52  1  0  0  0  0
 52 53  1  4  0  0  0
M  END
> <DATABASE_ID>
NP0329076

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](C)[C@H]1N=C(O)[C@@H](CC(C)C)N=C(O)CN=C(O)CCN=C(O)[C@@H](CC2=CNC3=CC=CC=C23)N=C(O)[C@H](N=C(O)[C@@H](N=C1O)C(C)C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C38H58N8O7/c1-9-23(8)33-38(53)45-32(22(6)7)37(52)44-31(21(4)5)36(51)43-28(17-24-18-40-26-13-11-10-12-25(24)26)34(49)39-15-14-29(47)41-19-30(48)42-27(16-20(2)3)35(50)46-33/h10-13,18,20-23,27-28,31-33,40H,9,14-17,19H2,1-8H3,(H,39,49)(H,41,47)(H,42,48)(H,43,51)(H,44,52)(H,45,53)(H,46,50)/t23-,27+,28+,31+,32-,33+/m0/s1

> <INCHI_KEY>
SOJGRXXKOSJGJN-DSIZKETASA-N

> <FORMULA>
C38H58N8O7

> <MOLECULAR_WEIGHT>
738.931

> <EXACT_MASS>
738.44284624

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
111

> <JCHEM_AVERAGE_POLARIZABILITY>
78.85017858926435

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,6R,9S,12R,15R)-12-[(2S)-butan-2-yl]-3-[(1H-indol-3-yl)methyl]-15-(2-methylpropyl)-6,9-bis(propan-2-yl)-1,4,7,10,13,16,19-heptaazacyclodocosa-1,4,7,10,13,16,19-heptaene-2,5,8,11,14,17,20-heptol

> <JCHEM_LOGP>
5.558714860417513

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.3140231317002877

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.274096147957711

> <JCHEM_PKA_STRONGEST_BASIC>
5.178205084263426

> <JCHEM_POLAR_SURFACE_AREA>
243.91999999999993

> <JCHEM_REFRACTIVITY>
201.41220000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3R,6R,9S,12R,15R)-12-[(2S)-butan-2-yl]-3-(1H-indol-3-ylmethyl)-6,9-diisopropyl-15-(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclodocosa-1,4,7,10,13,16,19-heptaene-2,5,8,11,14,17,20-heptol

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-SEP-22         0                                  
HETATM    1  C   UNK     0      25.219 -16.836   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      25.695 -15.371   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      24.664 -14.226   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      25.140 -12.762   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      23.158 -14.547   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      24.188 -15.691   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      23.712 -17.156   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      24.743 -18.300   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      22.206 -17.476   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      21.730 -18.941   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      22.761 -20.085   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      22.285 -21.550   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      24.267 -19.765   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0      21.176 -16.331   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0      19.669 -16.652   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      19.193 -18.116   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      18.639 -15.507   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      17.133 -15.827   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      16.102 -14.683   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      16.578 -13.218   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      14.596 -15.003   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.565 -13.859   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      14.041 -12.394   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      13.011 -11.250   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      11.504 -11.570   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      13.487  -9.785   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.456  -8.641   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      12.932  -7.176   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      12.027  -5.930   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0      12.932  -4.684   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0      14.397  -5.160   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      15.730  -4.390   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      17.064  -5.160   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      17.064  -6.700   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      15.730  -7.470   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      14.397  -6.700   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0      14.993  -9.465   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0      16.023 -10.609   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      15.547 -12.074   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      17.530 -10.289   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      18.006  -8.824   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      19.512  -8.504   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      16.975  -7.680   0.000  0.00  0.00           C+0
HETATM   44  N   UNK     0      18.560 -11.433   0.000  0.00  0.00           N+0
HETATM   45  C   UNK     0      20.067 -11.113   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      20.542  -9.649   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      21.097 -12.258   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      21.573 -10.793   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      23.079 -10.473   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      21.412  -9.262   0.000  0.00  0.00           C+0
HETATM   51  N   UNK     0      22.603 -11.938   0.000  0.00  0.00           N+0
HETATM   52  C   UNK     0      23.634 -13.082   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      24.664 -11.938   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   52                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    9   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   37                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   36                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   28   31                                                  
CONECT   37   26   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   44                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   40   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   51                                                  
CONECT   48   47   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48                                                            
CONECT   51   47   52                                                       
CONECT   52   51    5   53                                                  
CONECT   53   52                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  110    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₅₈N₈O₇

Average Mass

738.9310 Da

Monoisotopic Mass

738.44285 Da

IUPAC Name

(3R,6R,9S,12R,15R)-12-[(2S)-butan-2-yl]-3-[(1H-indol-3-yl)methyl]-15-(2-methylpropyl)-6,9-bis(propan-2-yl)-1,4,7,10,13,16,19-heptaazacyclodocosa-1,4,7,10,13,16,19-heptaene-2,5,8,11,14,17,20-heptol

Traditional Name

(3R,6R,9S,12R,15R)-12-[(2S)-butan-2-yl]-3-(1H-indol-3-ylmethyl)-6,9-diisopropyl-15-(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclodocosa-1,4,7,10,13,16,19-heptaene-2,5,8,11,14,17,20-heptol

CAS Registry Number

Not Available

SMILES

CC[C@H](C)[C@H]1N=C(O)[C@@H](CC(C)C)N=C(O)CN=C(O)CCN=C(O)[C@@H](CC2=CNC3=CC=CC=C23)N=C(O)[C@H](N=C(O)[C@@H](N=C1O)C(C)C)C(C)C

InChI Identifier

InChI=1S/C38H58N8O7/c1-9-23(8)33-38(53)45-32(22(6)7)37(52)44-31(21(4)5)36(51)43-28(17-24-18-40-26-13-11-10-12-25(24)26)34(49)39-15-14-29(47)41-19-30(48)42-27(16-20(2)3)35(50)46-33/h10-13,18,20-23,27-28,31-33,40H,9,14-17,19H2,1-8H3,(H,39,49)(H,41,47)(H,42,48)(H,43,51)(H,44,52)(H,45,53)(H,46,50)/t23-,27+,28+,31+,32-,33+/m0/s1

InChI Key

SOJGRXXKOSJGJN-DSIZKETASA-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 rosea	LOTUS Database	35616633

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Hybrid peptides

Direct Parent

Hybrid peptides

Alternative Parents

Substituents

Cyclic hybrid peptide
Alpha-oligopeptide
Macrolactam
Beta amino acid or derivatives
3-alkylindole
Alpha-amino acid or derivatives
Indole or derivatives
Indole
Benzenoid
Substituted pyrrole
Heteroaromatic compound
Pyrrole
Secondary carboxylic acid amide
Lactam
Carboxamide group
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
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	5.56	ChemAxon
pKa (Strongest Acidic)	2.27	ChemAxon
pKa (Strongest Basic)	5.18	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	8	ChemAxon
Polar Surface Area	243.92 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	201.41 m³·mol⁻¹	ChemAxon
Polarizability	78.85 Å³	ChemAxon
Number of Rings	3	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

146682314

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3r,6r,9s,12r,15r)-12-[(2s)-butan-2-yl]-3-(1h-indol-3-ylmethyl)-6,9-diisopropyl-15-(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclodocosa-1,4,7,10,13,16,19-heptaene-2,5,8,11,14,17,20-heptol (NP0329076)

MOL for NP0329076 ((3r,6r,9s,12r,15r)-12-[(2s)-butan-2-yl]-3-(1h-indol-3-ylmethyl)-6,9-diisopropyl-15-(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclodocosa-1,4,7,10,13,16,19-heptaene-2,5,8,11,14,17,20-heptol)

3D MOL for NP0329076 ((3r,6r,9s,12r,15r)-12-[(2s)-butan-2-yl]-3-(1h-indol-3-ylmethyl)-6,9-diisopropyl-15-(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclodocosa-1,4,7,10,13,16,19-heptaene-2,5,8,11,14,17,20-heptol)

3D SDF for NP0329076 ((3r,6r,9s,12r,15r)-12-[(2s)-butan-2-yl]-3-(1h-indol-3-ylmethyl)-6,9-diisopropyl-15-(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclodocosa-1,4,7,10,13,16,19-heptaene-2,5,8,11,14,17,20-heptol)

3D-SDF for NP0329076 ((3r,6r,9s,12r,15r)-12-[(2s)-butan-2-yl]-3-(1h-indol-3-ylmethyl)-6,9-diisopropyl-15-(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclodocosa-1,4,7,10,13,16,19-heptaene-2,5,8,11,14,17,20-heptol)

PDB for NP0329076 ((3r,6r,9s,12r,15r)-12-[(2s)-butan-2-yl]-3-(1h-indol-3-ylmethyl)-6,9-diisopropyl-15-(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclodocosa-1,4,7,10,13,16,19-heptaene-2,5,8,11,14,17,20-heptol)

3D PDB for NP0329076 ((3r,6r,9s,12r,15r)-12-[(2s)-butan-2-yl]-3-(1h-indol-3-ylmethyl)-6,9-diisopropyl-15-(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclodocosa-1,4,7,10,13,16,19-heptaene-2,5,8,11,14,17,20-heptol)

SMILES for NP0329076 ((3r,6r,9s,12r,15r)-12-[(2s)-butan-2-yl]-3-(1h-indol-3-ylmethyl)-6,9-diisopropyl-15-(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclodocosa-1,4,7,10,13,16,19-heptaene-2,5,8,11,14,17,20-heptol)

INCHI for NP0329076 ((3r,6r,9s,12r,15r)-12-[(2s)-butan-2-yl]-3-(1h-indol-3-ylmethyl)-6,9-diisopropyl-15-(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclodocosa-1,4,7,10,13,16,19-heptaene-2,5,8,11,14,17,20-heptol)

Structure for NP0329076 ((3r,6r,9s,12r,15r)-12-[(2s)-butan-2-yl]-3-(1h-indol-3-ylmethyl)-6,9-diisopropyl-15-(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclodocosa-1,4,7,10,13,16,19-heptaene-2,5,8,11,14,17,20-heptol)

3D Structure for NP0329076 ((3r,6r,9s,12r,15r)-12-[(2s)-butan-2-yl]-3-(1h-indol-3-ylmethyl)-6,9-diisopropyl-15-(2-methylpropyl)-1,4,7,10,13,16,19-heptaazacyclodocosa-1,4,7,10,13,16,19-heptaene-2,5,8,11,14,17,20-heptol)