NP-MRD: Showing NP-Card for (3s,6s,9s,15s,21s)-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 (NP0199636)

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Record Information

Version

2.0

Created at

2022-09-04 18:19:11 UTC

Updated at

2022-09-04 18:19:11 UTC

NP-MRD ID

NP0199636

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3s,6s,9s,15s,21s)-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

Cyclo[Gly-L-Leu-L-Pro-L-Leu-L-Trp-L-Pro-] belongs to the class of organic compounds known as cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone. (3s,6s,9s,15s,21s)-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. Based on a literature review very few articles have been published on Cyclo[Gly-L-Leu-L-Pro-L-Leu-L-Trp-L-Pro-].

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042220192D          

 48 52  0  0  1  0            999 V2000
    1.4103   -0.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7954    0.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3561    1.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6198    0.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0049    1.2864    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8293    1.3177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2686    0.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8835   -0.1102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0930    0.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4781    1.3804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3025    1.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7418    0.7134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6876    2.1413    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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M  END

     RDKit          3D

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  2 52  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  3 53  1  0
  3 54  1  0
  3 55  1  0
  8 59  1  0
  9 60  1  0
  9 61  1  0
 12 62  1  0
 13 63  1  6
 14 64  1  0
 14 65  1  0
 15 66  1  0
 15 67  1  0
 16 68  1  0
 16 69  1  0
 20 70  1  6
 21 71  1  0
 21 72  1  0
 23 73  1  0
 24 74  1  0
 26 75  1  0
 27 76  1  0
 28 77  1  0
 29 78  1  0
 33 79  1  0
M  END


  Mrv1652309042220192D          

 48 52  0  0  1  0            999 V2000
    1.4103   -0.2042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7954    0.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3561    1.2237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6198    0.5568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0049    1.2864    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8293    1.3177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2686    0.6194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8835   -0.1102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0930    0.6507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4781    1.3804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3025    1.4117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7418    0.7134    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6876    2.1413    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4874    2.3434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5425    3.1665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8622    3.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2482    2.8396    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6333    3.5692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4577    3.6006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1940    4.2675    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5790    4.9971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4034    5.0285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9134    4.3799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6877    4.6645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6564    5.4889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2481    6.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0460    6.8637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2523    7.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6606    6.5137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8627    5.7138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3696    4.2362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9302    4.9345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3153    5.6641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1058    4.9031    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6665    5.6014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0516    6.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6122    7.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8760    6.3624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7207    4.1735    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8963    4.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4570    4.8405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5113    3.4126    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7114    3.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6564    2.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3367    2.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9506    2.7143    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5655    1.9847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7411    1.9533    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
  5  4  1  1  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
 10  9  1  4  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 13 17  1  1  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 22 30  1  0  0  0  0
 25 30  1  0  0  0  0
 20 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  4  0  0  0
 32 34  1  0  0  0  0
 34 35  1  1  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
 34 39  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  4  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 42 46  1  1  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>
NP0199636

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)C[C@@H]1N=C(O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)N=C(O)CN=C(O)[C@@H]2CCCN2C(=O)[C@H](CC2=CNC3=CC=CC=C23)N=C1O

> <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)/t25-,26-,27-,28-,29-/m0/s1

> <INCHI_KEY>
RCSHMCFACQFAIQ-ZIUUJSQJSA-N

> <FORMULA>
C35H49N7O6

> <MOLECULAR_WEIGHT>
663.82

> <EXACT_MASS>
663.374432326

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
71.53340405574167

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6S,9S,15S,21S)-5,8,17,20-tetrahydroxy-3-[(1H-indol-3-yl)methyl]-6,15-bis(2-methylpropyl)-1,4,7,13,16,19-hexaazatricyclo[19.3.0.0^{9,13}]tetracosa-4,7,16,19-tetraene-2,14-dione

> <JCHEM_LOGP>
-0.3590325382728279

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
0.14909972326508747

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.5416674061320936

> <JCHEM_PKA_STRONGEST_BASIC>
8.13366379180698

> <JCHEM_POLAR_SURFACE_AREA>
186.77

> <JCHEM_REFRACTIVITY>
179.80820000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6S,9S,15S,21S)-5,8,17,20-tetrahydroxy-3-(1H-indol-3-ylmethyl)-6,15-bis(2-methylpropyl)-1,4,7,13,16,19-hexaazatricyclo[19.3.0.0^{9,13}]tetracosa-4,7,16,19-tetraene-2,14-dione

> <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       2.633  -0.381   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.351   0.981   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.531   2.284   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.890   1.039   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.609   2.401   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       7.148   2.460   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       7.968   1.156   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       7.249  -0.206   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       9.507   1.215   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      10.226   2.577   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      11.765   2.635   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      12.585   1.332   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      12.483   3.997   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.977   4.374   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      14.079   5.911   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.809   6.335   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      11.663   5.301   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      12.382   6.663   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      13.921   6.721   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      11.562   7.966   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      12.281   9.328   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      13.820   9.386   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      14.772   8.176   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0      16.217   8.707   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      16.159  10.246   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      17.263  11.319   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      16.886  12.812   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      15.404  13.232   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      14.300  12.159   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      14.677  10.666   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0      10.023   7.908   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0       9.203   9.211   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       9.922  10.573   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       7.664   9.153   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       6.844  10.456   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       7.563  11.818   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       6.743  13.121   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.102  11.876   0.000  0.00  0.00           C+0
HETATM   39  N   UNK     0       6.945   7.791   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0       5.407   7.732   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       4.586   9.036   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       4.688   6.370   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.195   5.993   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       3.092   4.456   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       4.362   4.032   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0       5.508   5.067   0.000  0.00  0.00           N+0
HETATM   47  C   UNK     0       4.789   3.705   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       3.250   3.646   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                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   17                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   13   18                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   31                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   30                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   26   30                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   22   25                                                  
CONECT   31   20   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   39                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36                                                            
CONECT   39   34   40                                                       
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43   46                                                  
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   42   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

(3S,6S,9S,15S,21S)-5,8,17,20-tetrahydroxy-3-[(1H-indol-3-yl)methyl]-6,15-bis(2-methylpropyl)-1,4,7,13,16,19-hexaazatricyclo[19.3.0.0^{9,13}]tetracosa-4,7,16,19-tetraene-2,14-dione

Traditional Name

(3S,6S,9S,15S,21S)-5,8,17,20-tetrahydroxy-3-(1H-indol-3-ylmethyl)-6,15-bis(2-methylpropyl)-1,4,7,13,16,19-hexaazatricyclo[19.3.0.0^{9,13}]tetracosa-4,7,16,19-tetraene-2,14-dione

CAS Registry Number

Not Available

SMILES

CC(C)C[C@@H]1N=C(O)[C@@H]2CCCN2C(=O)[C@H](CC(C)C)N=C(O)CN=C(O)[C@@H]2CCCN2C(=O)[C@H](CC2=CNC3=CC=CC=C23)N=C1O

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)/t25-,26-,27-,28-,29-/m0/s1

InChI Key

RCSHMCFACQFAIQ-ZIUUJSQJSA-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 cyclic peptides. Cyclic peptides are compounds containing a cyclic moiety bearing a peptide backbone.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Cyclic peptides

Alternative Parents

Substituents

Cyclic alpha peptide
Alpha-amino acid or derivatives
3-alkylindole
Indole
Indole or derivatives
Substituted pyrrole
Benzenoid
Pyrrole
Heteroaromatic compound
Pyrrolidine
Cyclic carboximidic acid
Tertiary carboxylic acid amide
Carboxamide group
Lactam
Organoheterocyclic compound
Azacycle
Polyol
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
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	-0.36	ChemAxon
pKa (Strongest Acidic)	-0.54	ChemAxon
pKa (Strongest Basic)	8.13	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	186.77 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	179.81 m³·mol⁻¹	ChemAxon
Polarizability	71.53 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

102476188

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3s,6s,9s,15s,21s)-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 (NP0199636)

MOL for NP0199636 ((3s,6s,9s,15s,21s)-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 NP0199636 ((3s,6s,9s,15s,21s)-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 NP0199636 ((3s,6s,9s,15s,21s)-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 NP0199636 ((3s,6s,9s,15s,21s)-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 NP0199636 ((3s,6s,9s,15s,21s)-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 NP0199636 ((3s,6s,9s,15s,21s)-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 NP0199636 ((3s,6s,9s,15s,21s)-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 NP0199636 ((3s,6s,9s,15s,21s)-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 NP0199636 ((3s,6s,9s,15s,21s)-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 NP0199636 ((3s,6s,9s,15s,21s)-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)