NP-MRD: Showing NP-Card for 1,4,7,10,13,16-hexahydroxy-9,12-bis(hydroxymethyl)-18-(1h-indol-3-ylmethyl)-15-(2-methylpropyl)-3h,6h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-19-one (NP0262110)

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Record Information

Version

2.0

Created at

2022-09-08 04:44:28 UTC

Updated at

2022-09-08 04:44:29 UTC

NP-MRD ID

NP0262110

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1,4,7,10,13,16-hexahydroxy-9,12-bis(hydroxymethyl)-18-(1h-indol-3-ylmethyl)-15-(2-methylpropyl)-3h,6h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-19-one

Description

1,4,7,10,13,16-Hexahydroxy-9,12-bis(hydroxymethyl)-18-[(1H-indol-3-yl)methyl]-15-(2-methylpropyl)-3H,6H,9H,12H,15H,18H,19H,21H,22H,23H,23aH-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-19-one 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. 1,4,7,10,13,16-hexahydroxy-9,12-bis(hydroxymethyl)-18-(1h-indol-3-ylmethyl)-15-(2-methylpropyl)-3h,6h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-19-one is found in Gypsophila arabica. 1,4,7,10,13,16-Hexahydroxy-9,12-bis(hydroxymethyl)-18-[(1H-indol-3-yl)methyl]-15-(2-methylpropyl)-3H,6H,9H,12H,15H,18H,19H,21H,22H,23H,23aH-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-19-one is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 04121517042D          

 49 52  0  0  0  0            999 V2000
    3.8741    7.9449    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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  4 58  1  0
  5 59  1  1
  6 60  1  0
  9 61  1  1
 10 62  1  0
 10 63  1  0
 11 64  1  0
 12 65  1  0
 15 66  1  1
 16 67  1  0
 16 68  1  0
 17 69  1  0
 18 70  1  0
 21 71  1  0
 21 72  1  0
 22 73  1  0
 25 74  1  0
 25 75  1  0
 26 76  1  0
 29 77  1  1
 30 78  1  0
 30 79  1  0
 31 80  1  0
 31 81  1  0
 32 82  1  0
 32 83  1  0
 36 84  1  1
 37 85  1  0
 37 86  1  0
 39 87  1  0
 40 88  1  0
 42 89  1  0
 43 90  1  0
 44 91  1  0
 45 92  1  0
 47 93  1  0
M  END


  Mrv0541 04121517042D          

 49 52  0  0  0  0            999 V2000
    3.8741    7.9449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7390    8.7587    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3762    9.2827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9666    9.0486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3293    8.5246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5446    9.6394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2528   10.0626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5199   11.2892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.5368   10.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4261   10.9402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3002    9.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9528   10.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8421   11.1321    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4109    8.9923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2124    8.7967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7826    9.3930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4438    8.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8737    7.4085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2204    6.6600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0421    6.5860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7456    5.9853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9239    6.0593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5549    5.3214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0093    4.6329    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2687    5.2721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7831    4.6271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5554    4.9170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5822    5.5167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7232    5.9606    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5301    5.7891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0151    5.1216    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0822    6.4022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8891    6.2306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1441    5.4460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6592    4.7786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1441    4.1111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9287    4.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6432    3.9536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3576    4.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3576    5.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6432    5.6036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9287    5.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8272    7.1868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4645    7.7108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2369    7.4209    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
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 15 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 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
 32 33  1  0  0  0  0
 29 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 38 46  1  0  0  0  0
 41 46  1  0  0  0  0
 36 47  1  0  0  0  0
 47 48  1  0  0  0  0
  5 48  1  0  0  0  0
 48 49  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0262110

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C32H44N8O9/c1-17(2)10-21-28(45)38-22(11-18-12-33-20-7-4-3-6-19(18)20)32(49)40-9-5-8-25(40)31(48)35-13-26(43)34-14-27(44)36-23(15-41)29(46)39-24(16-42)30(47)37-21/h3-4,6-7,12,17,21-25,33,41-42H,5,8-11,13-16H2,1-2H3,(H,34,43)(H,35,48)(H,36,44)(H,37,47)(H,38,45)(H,39,46)

> <INCHI_KEY>
UIYXVCKLYOHIGF-UHFFFAOYSA-N

> <FORMULA>
C32H44N8O9

> <MOLECULAR_WEIGHT>
684.751

> <EXACT_MASS>
684.323125029

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
69.92301250686185

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9,12-bis(hydroxymethyl)-18-[(1H-indol-3-yl)methyl]-15-(2-methylpropyl)-docosahydro-1H-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosane-1,4,7,10,13,16,19-heptone

> <ALOGPS_LOGP>
-0.64

> <JCHEM_LOGP>
-3.7051173046666666

> <ALOGPS_LOGS>
-2.99

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.740024640324696

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.296005349133521

> <JCHEM_PKA_STRONGEST_BASIC>
-2.8443948022805348

> <JCHEM_POLAR_SURFACE_AREA>
251.16

> <JCHEM_REFRACTIVITY>
172.24959999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.95e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9,12-bis(hydroxymethyl)-18-(1H-indol-3-ylmethyl)-15-(2-methylpropyl)-hexadecahydropyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosane-1,4,7,10,13,16,19-heptone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 12-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   12-APR-15         0                                  
HETATM    1  C   UNK     0       7.232  14.830   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.979  16.350   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.169  17.328   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.538  16.891   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.348  15.913   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       2.906  16.454   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       2.883  17.994   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.205  18.783   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.538  18.744   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.515  20.283   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.837  21.073   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0       0.216  17.954   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      -1.002  18.896   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -0.795  20.422   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0      -2.427  18.312   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.645  19.254   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -3.439  20.780   0.000  0.00  0.00           O+0
HETATM   18  N   UNK     0      -2.634  16.786   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      -4.130  16.421   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -5.194  17.534   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -4.562  14.942   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      -3.497  13.829   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      -4.145  12.432   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -5.679  12.294   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -3.258  11.173   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0      -1.725  11.311   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      -1.036   9.933   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.884   8.648   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.502   9.841   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.462   8.637   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.903   9.178   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       2.953  10.298   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0       1.350  11.126   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0       2.856  10.806   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       3.761   9.560   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       3.887  11.951   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.393  11.631   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.869  10.166   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       4.964   8.920   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0       5.869   7.674   0.000  0.00  0.00           N+0
HETATM   41  C   UNK     0       7.334   8.150   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.667   7.380   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      10.001   8.150   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      10.001   9.690   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       8.667  10.460   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       7.334   9.690   0.000  0.00  0.00           C+0
HETATM   47  N   UNK     0       3.411  13.415   0.000  0.00  0.00           N+0
HETATM   48  C   UNK     0       4.600  14.393   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       6.042  13.852   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   48                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    9   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   15   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   33                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   29   34                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   47                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   46                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   46                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   38   41                                                  
CONECT   47   36   48                                                       
CONECT   48   47    5   49                                                  
CONECT   49   48                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  104    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₂H₄₄N₈O₉

Average Mass

684.7510 Da

Monoisotopic Mass

684.32313 Da

IUPAC Name

9,12-bis(hydroxymethyl)-18-[(1H-indol-3-yl)methyl]-15-(2-methylpropyl)-docosahydro-1H-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosane-1,4,7,10,13,16,19-heptone

Traditional Name

9,12-bis(hydroxymethyl)-18-(1H-indol-3-ylmethyl)-15-(2-methylpropyl)-hexadecahydropyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosane-1,4,7,10,13,16,19-heptone

CAS Registry Number

Not Available

SMILES

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

InChI Identifier

InChI=1S/C32H44N8O9/c1-17(2)10-21-28(45)38-22(11-18-12-33-20-7-4-3-6-19(18)20)32(49)40-9-5-8-25(40)31(48)35-13-26(43)34-14-27(44)36-23(15-41)29(46)39-24(16-42)30(47)37-21/h3-4,6-7,12,17,21-25,33,41-42H,5,8-11,13-16H2,1-2H3,(H,34,43)(H,35,48)(H,36,44)(H,37,47)(H,38,45)(H,39,46)

InChI Key

UIYXVCKLYOHIGF-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
Substituted pyrrole
Benzenoid
Pyrrole
Pyrrolidine
Heteroaromatic compound
Tertiary carboxylic acid amide
Secondary carboxylic acid amide
Lactam
Carboxamide group
Azacycle
Organoheterocyclic compound
Organic nitrogen compound
Alcohol
Primary alcohol
Organooxygen compound
Organonitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organic oxygen 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	-0.64	ALOGPS
logP	-3.7	ChemAxon
logS	-3	ALOGPS
pKa (Strongest Acidic)	11.3	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	251.16 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	172.25 m³·mol⁻¹	ChemAxon
Polarizability	69.92 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

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 1,4,7,10,13,16-hexahydroxy-9,12-bis(hydroxymethyl)-18-(1h-indol-3-ylmethyl)-15-(2-methylpropyl)-3h,6h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-19-one (NP0262110)

MOL for NP0262110 (1,4,7,10,13,16-hexahydroxy-9,12-bis(hydroxymethyl)-18-(1h-indol-3-ylmethyl)-15-(2-methylpropyl)-3h,6h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-19-one)

3D MOL for NP0262110 (1,4,7,10,13,16-hexahydroxy-9,12-bis(hydroxymethyl)-18-(1h-indol-3-ylmethyl)-15-(2-methylpropyl)-3h,6h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-19-one)

3D SDF for NP0262110 (1,4,7,10,13,16-hexahydroxy-9,12-bis(hydroxymethyl)-18-(1h-indol-3-ylmethyl)-15-(2-methylpropyl)-3h,6h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-19-one)

3D-SDF for NP0262110 (1,4,7,10,13,16-hexahydroxy-9,12-bis(hydroxymethyl)-18-(1h-indol-3-ylmethyl)-15-(2-methylpropyl)-3h,6h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-19-one)

PDB for NP0262110 (1,4,7,10,13,16-hexahydroxy-9,12-bis(hydroxymethyl)-18-(1h-indol-3-ylmethyl)-15-(2-methylpropyl)-3h,6h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-19-one)

3D PDB for NP0262110 (1,4,7,10,13,16-hexahydroxy-9,12-bis(hydroxymethyl)-18-(1h-indol-3-ylmethyl)-15-(2-methylpropyl)-3h,6h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-19-one)

SMILES for NP0262110 (1,4,7,10,13,16-hexahydroxy-9,12-bis(hydroxymethyl)-18-(1h-indol-3-ylmethyl)-15-(2-methylpropyl)-3h,6h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-19-one)

INCHI for NP0262110 (1,4,7,10,13,16-hexahydroxy-9,12-bis(hydroxymethyl)-18-(1h-indol-3-ylmethyl)-15-(2-methylpropyl)-3h,6h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-19-one)

Structure for NP0262110 (1,4,7,10,13,16-hexahydroxy-9,12-bis(hydroxymethyl)-18-(1h-indol-3-ylmethyl)-15-(2-methylpropyl)-3h,6h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-19-one)

3D Structure for NP0262110 (1,4,7,10,13,16-hexahydroxy-9,12-bis(hydroxymethyl)-18-(1h-indol-3-ylmethyl)-15-(2-methylpropyl)-3h,6h,9h,12h,15h,18h,21h,22h,23h,23ah-pyrrolo[1,2-a]1,4,7,10,13,16,19-heptaazacyclohenicosan-19-one)