NP-MRD: Showing NP-Card for 5,8,17,20-tetrahydroxy-3-(1h-indol-3-ylmethyl)-6,15-bis(2-methylpropyl)-1,4,7,13,16,19-hexaazatricyclo[19.3.0.0⁹,¹³]tetracosa-4,7,16,19-tetraene-2,14-dione (NP0156142)

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Record Information

Version

2.0

Created at

2022-09-02 13:18:46 UTC

Updated at

2022-09-02 13:18:46 UTC

NP-MRD ID

NP0156142

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5,8,17,20-tetrahydroxy-3-(1h-indol-3-ylmethyl)-6,15-bis(2-methylpropyl)-1,4,7,13,16,19-hexaazatricyclo[19.3.0.0⁹,¹³]tetracosa-4,7,16,19-tetraene-2,14-dione

Description

5,8,17,20-Tetrahydroxy-3-[(1H-indol-3-yl)methyl]-6,15-bis(2-methylpropyl)-1,4,7,13,16,19-hexaazatricyclo[19.3.0.0⁹,¹³]Tetracosa-4,7,16,19-tetraene-2,14-dione 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. 5,8,17,20-tetrahydroxy-3-(1h-indol-3-ylmethyl)-6,15-bis(2-methylpropyl)-1,4,7,13,16,19-hexaazatricyclo[19.3.0.0⁹,¹³]tetracosa-4,7,16,19-tetraene-2,14-dione is found in Gypsophila arabica. 5,8,17,20-Tetrahydroxy-3-[(1H-indol-3-yl)methyl]-6,15-bis(2-methylpropyl)-1,4,7,13,16,19-hexaazatricyclo[19.3.0.0⁹,¹³]Tetracosa-4,7,16,19-tetraene-2,14-dione is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004241517532D          

 48 52  0  0  0  0            999 V2000
    4.5574    7.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3025    8.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8545    8.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4955    8.4824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9435    7.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1365    8.0408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8816    8.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4336    9.4386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.6621    9.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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  3 55  1  0
  4 56  1  0
  4 57  1  0
  5 58  1  6
  6 59  1  0
  9 60  1  1
 10 61  1  0
 10 62  1  0
 11 63  1  0
 11 64  1  0
 12 65  1  0
 12 66  1  0
 16 67  1  6
 17 68  1  0
 17 69  1  0
 18 70  1  0
 19 71  1  0
 19 72  1  0
 19 73  1  0
 20 74  1  0
 20 75  1  0
 20 76  1  0
 21 77  1  0
 24 78  1  0
 24 79  1  0
 25 80  1  0
 28 81  1  1
 29 82  1  0
 29 83  1  0
 30 84  1  0
 30 85  1  0
 31 86  1  0
 31 87  1  0
 35 88  1  1
 36 89  1  0
 36 90  1  0
 38 91  1  0
 39 92  1  0
 41 93  1  0
 42 94  1  0
 43 95  1  0
 44 96  1  0
 46 97  1  0
M  END


  Mrv1533004241517532D          

 48 52  0  0  0  0            999 V2000
    4.5574    7.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3025    8.3109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8545    8.9240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4955    8.4824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9435    7.8693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1365    8.0408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8816    8.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4336    9.4386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0746    8.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6621    9.7115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1449    9.5399    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0354    8.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5226    8.3839    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2844    8.5554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5393    9.3400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8364    7.9423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6434    8.1139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8983    8.8985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7053    9.0700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3463    9.5116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5815    7.1577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1335    6.5446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9405    6.7161    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8786    5.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0716    5.5885    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1833    4.8038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3687    4.1908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9903    4.6323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4028    3.9178    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2098    4.0894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1003    4.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5423    5.2454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3493    5.0739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6043    4.2893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9013    5.6870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7083    5.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9633    4.7308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4783    4.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9633    3.3960    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7479    3.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4623    3.2384    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1768    3.6509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1768    4.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4623    4.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7479    4.4759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6464    6.4716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1984    7.0847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0054    6.9132    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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 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
  9 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 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
 31 32  1  0  0  0  0
 28 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 37 45  1  0  0  0  0
 40 45  1  0  0  0  0
 35 46  1  0  0  0  0
 46 47  1  0  0  0  0
  5 47  1  0  0  0  0
 47 48  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0156142

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)CC1NC(=O)C2CCCN2C(=O)C(CC(C)C)NC(=O)CNC(=O)C2CCCN2C(=O)C(CC2=CNC3=CC=CC=C23)NC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H49N7O6/c1-20(2)15-25-31(44)40-27(17-22-18-36-24-10-6-5-9-23(22)24)35(48)41-13-7-11-28(41)32(45)37-19-30(43)38-26(16-21(3)4)34(47)42-14-8-12-29(42)33(46)39-25/h5-6,9-10,18,20-21,25-29,36H,7-8,11-17,19H2,1-4H3,(H,37,45)(H,38,43)(H,39,46)(H,40,44)

> <INCHI_KEY>
RCSHMCFACQFAIQ-UHFFFAOYSA-N

> <FORMULA>
C35H49N7O6

> <MOLECULAR_WEIGHT>
663.82

> <EXACT_MASS>
663.374432326

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
70.47494079131499

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(1H-indol-3-yl)methyl]-6,15-bis(2-methylpropyl)-1,4,7,13,16,19-hexaazatricyclo[19.3.0.0⁹,¹³]tetracosane-2,5,8,14,17,20-hexone

> <ALOGPS_LOGP>
2.04

> <JCHEM_LOGP>
1.0207616023333312

> <ALOGPS_LOGS>
-3.73

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.186163786239833

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.675564880303055

> <JCHEM_PKA_STRONGEST_BASIC>
-2.970992118099496

> <JCHEM_POLAR_SURFACE_AREA>
172.81

> <JCHEM_REFRACTIVITY>
177.72139999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.23e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(1H-indol-3-ylmethyl)-6,15-bis(2-methylpropyl)-1,4,7,13,16,19-hexaazatricyclo[19.3.0.0⁹,¹³]tetracosane-2,5,8,14,17,20-hexone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 24-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-APR-15         0                                  
HETATM    1  C   UNK     0       8.507  14.049   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.031  15.514   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       9.062  16.658   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.525  15.834   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.495  14.689   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       3.988  15.010   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       3.512  16.474   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.543  17.619   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       2.006  16.794   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.236  18.128   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.270  17.808   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.066  16.514   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       0.975  15.650   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      -0.531  15.970   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.007  17.435   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.561  14.826   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.068  15.146   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.544  16.610   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -5.050  16.931   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.513  17.755   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      -1.085  13.361   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      -2.116  12.217   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -3.622  12.537   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -1.640  10.752   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      -0.134  10.432   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0       0.342   8.967   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      -0.688   7.823   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       1.849   8.647   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.619   7.313   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.125   7.634   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       3.921   8.928   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0       2.879   9.791   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0       4.385   9.471   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       4.861   8.007   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       5.416  10.616   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.922  10.296   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       7.398   8.831   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.493   7.585   0.000  0.00  0.00           C+0
HETATM   39  N   UNK     0       7.398   6.339   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0       8.863   6.815   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.196   6.045   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      11.530   6.815   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      11.530   8.355   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      10.196   9.125   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       8.863   8.355   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0       4.940  12.080   0.000  0.00  0.00           N+0
HETATM   47  C   UNK     0       5.970  13.225   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       7.477  12.905   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   47                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   13                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12    9   14                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   16   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   32                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   28   33                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   46                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   45                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41   45                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   37   40                                                  
CONECT   46   35   47                                                       
CONECT   47   46    5   48                                                  
CONECT   48   47                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  104    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₄₉N₇O₆

Average Mass

663.8200 Da

Monoisotopic Mass

663.37443 Da

IUPAC Name

3-[(1H-indol-3-yl)methyl]-6,15-bis(2-methylpropyl)-1,4,7,13,16,19-hexaazatricyclo[19.3.0.0⁹,¹³]tetracosane-2,5,8,14,17,20-hexone

Traditional Name

3-(1H-indol-3-ylmethyl)-6,15-bis(2-methylpropyl)-1,4,7,13,16,19-hexaazatricyclo[19.3.0.0⁹,¹³]tetracosane-2,5,8,14,17,20-hexone

CAS Registry Number

Not Available

SMILES

CC(C)CC1NC(=O)C2CCCN2C(=O)C(CC(C)C)NC(=O)CNC(=O)C2CCCN2C(=O)C(CC2=CNC3=CC=CC=C23)NC1=O

InChI Identifier

InChI=1S/C35H49N7O6/c1-20(2)15-25-31(44)40-27(17-22-18-36-24-10-6-5-9-23(22)24)35(48)41-13-7-11-28(41)32(45)37-19-30(43)38-26(16-21(3)4)34(47)42-14-8-12-29(42)33(46)39-25/h5-6,9-10,18,20-21,25-29,36H,7-8,11-17,19H2,1-4H3,(H,37,45)(H,38,43)(H,39,46)(H,40,44)

InChI Key

RCSHMCFACQFAIQ-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
Gypsophila arabica	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
Cyclic alpha peptide
Macrolactam
Alpha-amino acid or derivatives
3-alkylindole
Indole
Indole or derivatives
Benzenoid
Substituted pyrrole
Heteroaromatic compound
Pyrrole
Pyrrolidine
Tertiary carboxylic acid amide
Carboxamide group
Lactam
Secondary carboxylic acid amide
Azacycle
Organoheterocyclic compound
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen compound
Organic nitrogen 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	2.04	ALOGPS
logP	1.02	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	10.68	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	172.81 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	177.72 m³·mol⁻¹	ChemAxon
Polarizability	70.47 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5,8,17,20-tetrahydroxy-3-(1h-indol-3-ylmethyl)-6,15-bis(2-methylpropyl)-1,4,7,13,16,19-hexaazatricyclo[19.3.0.0⁹,¹³]tetracosa-4,7,16,19-tetraene-2,14-dione (NP0156142)

MOL for NP0156142 (5,8,17,20-tetrahydroxy-3-(1h-indol-3-ylmethyl)-6,15-bis(2-methylpropyl)-1,4,7,13,16,19-hexaazatricyclo[19.3.0.0⁹,¹³]tetracosa-4,7,16,19-tetraene-2,14-dione)

3D MOL for NP0156142 (5,8,17,20-tetrahydroxy-3-(1h-indol-3-ylmethyl)-6,15-bis(2-methylpropyl)-1,4,7,13,16,19-hexaazatricyclo[19.3.0.0⁹,¹³]tetracosa-4,7,16,19-tetraene-2,14-dione)

3D SDF for NP0156142 (5,8,17,20-tetrahydroxy-3-(1h-indol-3-ylmethyl)-6,15-bis(2-methylpropyl)-1,4,7,13,16,19-hexaazatricyclo[19.3.0.0⁹,¹³]tetracosa-4,7,16,19-tetraene-2,14-dione)

3D-SDF for NP0156142 (5,8,17,20-tetrahydroxy-3-(1h-indol-3-ylmethyl)-6,15-bis(2-methylpropyl)-1,4,7,13,16,19-hexaazatricyclo[19.3.0.0⁹,¹³]tetracosa-4,7,16,19-tetraene-2,14-dione)

PDB for NP0156142 (5,8,17,20-tetrahydroxy-3-(1h-indol-3-ylmethyl)-6,15-bis(2-methylpropyl)-1,4,7,13,16,19-hexaazatricyclo[19.3.0.0⁹,¹³]tetracosa-4,7,16,19-tetraene-2,14-dione)

3D PDB for NP0156142 (5,8,17,20-tetrahydroxy-3-(1h-indol-3-ylmethyl)-6,15-bis(2-methylpropyl)-1,4,7,13,16,19-hexaazatricyclo[19.3.0.0⁹,¹³]tetracosa-4,7,16,19-tetraene-2,14-dione)

SMILES for NP0156142 (5,8,17,20-tetrahydroxy-3-(1h-indol-3-ylmethyl)-6,15-bis(2-methylpropyl)-1,4,7,13,16,19-hexaazatricyclo[19.3.0.0⁹,¹³]tetracosa-4,7,16,19-tetraene-2,14-dione)

INCHI for NP0156142 (5,8,17,20-tetrahydroxy-3-(1h-indol-3-ylmethyl)-6,15-bis(2-methylpropyl)-1,4,7,13,16,19-hexaazatricyclo[19.3.0.0⁹,¹³]tetracosa-4,7,16,19-tetraene-2,14-dione)

Structure for NP0156142 (5,8,17,20-tetrahydroxy-3-(1h-indol-3-ylmethyl)-6,15-bis(2-methylpropyl)-1,4,7,13,16,19-hexaazatricyclo[19.3.0.0⁹,¹³]tetracosa-4,7,16,19-tetraene-2,14-dione)

3D Structure for NP0156142 (5,8,17,20-tetrahydroxy-3-(1h-indol-3-ylmethyl)-6,15-bis(2-methylpropyl)-1,4,7,13,16,19-hexaazatricyclo[19.3.0.0⁹,¹³]tetracosa-4,7,16,19-tetraene-2,14-dione)