NP-MRD: Showing NP-Card for guatrypleumycine A (NP0333620)

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Record Information

Version

2.0

Created at

2024-07-17 14:46:29 UTC

Updated at

2026-02-04 10:06:36 UTC

NP-MRD ID

NP0333620

Natural Product DOI

https://doi.org/10.57994/3099

Secondary Accession Numbers

None

Natural Product Identification

Common Name

guatrypleumycine A

Description

Guatrypleumycine A belongs to the class of organic compounds known as leucine and derivatives. Leucine and derivatives are compounds containing leucine or a derivative thereof resulting from reaction of leucine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom. guatrypleumycine A was first documented in 2024 (PMID: 39653608). Based on a literature review very few articles have been published on guatrypleumycine A.

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 03312317202D          

 37 42  0  0  1  0            999 V2000
   -1.9156   -0.6497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7604   -1.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9810   -1.7306    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2584   -1.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2274   -0.5082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8088   -0.7180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3435   -1.8969    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6941   -1.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5044   -0.9948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6071   -0.1762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8603    0.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7906    0.9965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4677    1.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3979    2.2899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2144    1.1172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2841    0.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0309   -0.0555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2961   -0.4275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0072   -2.6436    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3578   -3.3904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5947   -3.2079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3173   -2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1620   -1.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -1.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5654   -1.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7207   -2.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0966   -3.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6051   -2.2702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8258   -2.5409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4498   -3.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2292   -2.8098    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8532   -3.3494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6326   -3.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2567   -3.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7878   -2.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3844   -1.9996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2946   -3.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  7  4  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  2  0  0  0  0
 11 18  1  0  0  0  0
  8 18  1  0  0  0  0
  7 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
  7 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
  3 28  1  1  0  0  0
  3 29  1  0  0  0  0
 19 29  1  0  0  0  0
 29 30  1  0  0  0  0
 31 30  1  0  0  0  0
 31 32  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 31 36  1  0  0  0  0
  2 36  1  0  0  0  0
 30 37  2  0  0  0  0
M  END


  Mrv2104 03312317202D          

 37 42  0  0  1  0            999 V2000
   -1.9156   -0.6497    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7604   -1.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9810   -1.7306    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2584   -1.3326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2274   -0.5082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8088   -0.7180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3435   -1.8969    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6941   -1.1501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5044   -0.9948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6071   -0.1762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8603    0.1744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7906    0.9965    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4677    1.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3979    2.2899    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2144    1.1172    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2841    0.2952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0309   -0.0555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2961   -0.4275    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0072   -2.6436    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3578   -3.3904    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5947   -3.2079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3173   -2.8098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1620   -1.9996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -1.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5654   -1.7306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7207   -2.5409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0966   -3.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6051   -2.2702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8258   -2.5409    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4498   -3.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2292   -2.8098    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8532   -3.3494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6326   -3.0788    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2567   -3.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7878   -2.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3844   -1.9996    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2946   -3.8908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  7  4  1  0  0  0  0
  7  8  1  1  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 10 16  1  0  0  0  0
 16 17  2  0  0  0  0
 11 18  1  0  0  0  0
  8 18  1  0  0  0  0
  7 19  1  0  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
  7 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 22 27  1  0  0  0  0
  3 28  1  1  0  0  0
  3 29  1  0  0  0  0
 19 29  1  0  0  0  0
 29 30  1  0  0  0  0
 31 30  1  0  0  0  0
 31 32  1  6  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 31 36  1  0  0  0  0
  2 36  1  0  0  0  0
 30 37  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0333620

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1([H])[C@]2([H])N(C(=O)[C@H](CC(C)C)NC2=O)[C@@]2([H])NC3=C(C=CC=C3)[C@@]12C1=NC2=C(N1)N=C(N)NC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H24N8O3/c1-9(2)7-12-18(33)30-13(16(31)24-12)8-22(10-5-3-4-6-11(10)25-20(22)30)19-26-14-15(27-19)28-21(23)29-17(14)32/h3-6,9,12-13,20,25H,7-8H2,1-2H3,(H,24,31)(H4,23,26,27,28,29,32)/t12-,13-,20+,22+/m0/s1

> <INCHI_KEY>
WQONZMDOAPSIPU-CVXGCLLMSA-N

> <FORMULA>
C22H24N8O3

> <MOLECULAR_WEIGHT>
448.487

> <EXACT_MASS>
448.197136665

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
46.73136655258805

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,4S,7S,9S)-9-(2-amino-6-oxo-6,9-dihydro-1H-purin-8-yl)-4-(2-methylpropyl)-2,5,16-triazatetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-10(15),11,13-triene-3,6-dione

> <JCHEM_LOGP>
0.34948263233333327

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.471062459301931

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.708817049379814

> <JCHEM_PKA_STRONGEST_BASIC>
1.555106439088961

> <JCHEM_POLAR_SURFACE_AREA>
157.6

> <JCHEM_REFRACTIVITY>
129.91799999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(1R,4S,7S,9S)-9-(2-amino-6-oxo-1,9-dihydropurin-8-yl)-4-(2-methylpropyl)-2,5,16-triazatetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-10(15),11,13-triene-3,6-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 31-MAR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   31-MAR-23         0                                  
HETATM    1  O   UNK     0      -3.576  -1.213   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -3.286  -2.725   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.831  -3.231   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.482  -2.488   0.000  0.00  0.00           C+0
HETATM    5  H   UNK     0      -0.425  -0.949   0.000  0.00  0.00           H+0
HETATM    6  H   UNK     0      -1.510  -1.340   0.000  0.00  0.00           H+0
HETATM    7  C   UNK     0       0.641  -3.541   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.296  -2.147   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       2.808  -1.857   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       3.000  -0.329   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.606   0.326   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       1.476   1.860   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       2.740   2.740   0.000  0.00  0.00           C+0
HETATM   14  N   UNK     0       2.609   4.274   0.000  0.00  0.00           N+0
HETATM   15  N   UNK     0       4.134   2.085   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       4.264   0.551   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.658  -0.104   0.000  0.00  0.00           O+0
HETATM   18  N   UNK     0       0.553  -0.798   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      -0.013  -4.935   0.000  0.00  0.00           C+0
HETATM   20  H   UNK     0      -0.668  -6.329   0.000  0.00  0.00           H+0
HETATM   21  N   UNK     0       1.110  -5.988   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0       2.459  -5.245   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.169  -3.733   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.334  -2.725   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.789  -3.231   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.079  -4.743   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.914  -5.750   0.000  0.00  0.00           C+0
HETATM   28  H   UNK     0      -2.996  -4.238   0.000  0.00  0.00           H+0
HETATM   29  N   UNK     0      -1.541  -4.743   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      -2.706  -5.750   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.161  -5.245   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -5.326  -6.252   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.781  -5.747   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -7.946  -6.754   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -7.071  -4.235   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0      -4.451  -3.733   0.000  0.00  0.00           N+0
HETATM   37  O   UNK     0      -2.417  -7.263   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   36                                                  
CONECT    3    2    4   28   29                                             
CONECT    4    3    5    6    7                                             
CONECT    5    4                                                            
CONECT    6    4                                                            
CONECT    7    4    8   19   23                                             
CONECT    8    7    9   18                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   16                                                  
CONECT   11   10   12   18                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   10   17                                                  
CONECT   17   16                                                            
CONECT   18   11    8                                                       
CONECT   19    7   20   21   29                                             
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   27                                                  
CONECT   23   22    7   24                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   22                                                       
CONECT   28    3                                                            
CONECT   29    3   19   30                                                  
CONECT   30   29   31   37                                                  
CONECT   31   30   32   36                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33                                                            
CONECT   36   31    2                                                       
CONECT   37   30                                                            
MASTER        0    0    0    0    0    0    0    0   37    0   84    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₂₄N₈O₃

Average Mass

448.4870 Da

Monoisotopic Mass

448.19714 Da

IUPAC Name

(1R,4S,7S,9S)-9-(2-amino-6-oxo-6,9-dihydro-1H-purin-8-yl)-4-(2-methylpropyl)-2,5,16-triazatetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-10(15),11,13-triene-3,6-dione

Traditional Name

(1R,4S,7S,9S)-9-(2-amino-6-oxo-1,9-dihydropurin-8-yl)-4-(2-methylpropyl)-2,5,16-triazatetracyclo[7.7.0.0^{2,7}.0^{10,15}]hexadeca-10(15),11,13-triene-3,6-dione

CAS Registry Number

Not Available

SMILES

[H]C1([H])[C@]2([H])N(C(=O)[C@H](CC(C)C)NC2=O)[C@@]2([H])NC3=C(C=CC=C3)[C@@]12C1=NC2=C(N1)N=C(N)NC2=O

InChI Identifier

InChI=1S/C22H24N8O3/c1-9(2)7-12-18(33)30-13(16(31)24-12)8-22(10-5-3-4-6-11(10)25-20(22)30)19-26-14-15(27-19)28-21(23)29-17(14)32/h3-6,9,12-13,20,25H,7-8H2,1-2H3,(H,24,31)(H4,23,26,27,28,29,32)/t12-,13-,20+,22+/m0/s1

InChI Key

WQONZMDOAPSIPU-CVXGCLLMSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	[email protected]	Philipps-Universität Marburg	Daniel Ostendorff	2024-07-17	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, C2D6OS, experimental)	[email protected]	Philipps-Universität Marburg	Daniel Ostendorff	2024-07-17	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 126 MHz, C2D6OS, experimental)	[email protected]	Philipps-Universität Marburg	Daniel Ostendorff	2024-07-17	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, C2D6OS, experimental)	[email protected]	Philipps-Universität Marburg	Daniel Ostendorff	2024-07-17	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, C2D6OS, experimental)	[email protected]	Philipps-Universität Marburg	Daniel Ostendorff	2024-07-17	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 126 MHz, C2D6OS, experimental)	[email protected]	Philipps-Universität Marburg	Daniel Ostendorff	2024-07-17	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 500.0, Dimethylsulfoxide-d6, simulated)	[email protected]	Not Available	Not Available	2026-02-04	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125.0, Dimethylsulfoxide-d6, simulated)	[email protected]	Not Available	Not Available	2026-02-04	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Streptomyces albofaciens		Not Available
Streptomyces albofaciens		Not Available

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as leucine and derivatives. These are compounds containing leucine or a derivative thereof resulting from reaction of leucine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Amino acids, peptides, and analogues

Direct Parent

Leucine and derivatives

Alternative Parents

Substituents

Leucine or derivatives
N-acyl-alpha amino acid or derivatives
Pyrroloindole
Alpha-amino acid amide
6-oxopurine
Purine
Dihydroindole
Indole or derivatives
Indole
Imidazopyrimidine
2,5-dioxopiperazine
Pyrrolidine-2-carboxamide
Pyrrolidine carboxylic acid or derivatives
N-acylpyrrolidine
Dioxopiperazine
N-alkylpiperazine
Secondary aliphatic/aromatic amine
Pyrimidone
Fatty acyl
Benzenoid
Pyrimidine
Piperazine
N-acyl-amine
1,6-dihydropyrimidine
Hydropyrimidine
Fatty amide
1,4-diazinane
Heteroaromatic compound
Vinylogous amide
Tertiary carboxylic acid amide
Pyrroline
Pyrrolidine
Pyrrole
Imidazole
Azole
Lactam
Guanidine
Carboxamide group
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Secondary amine
Secondary aliphatic amine
Amidine
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Amine
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	0.35	ChemAxon
pKa (Strongest Acidic)	8.71	ChemAxon
pKa (Strongest Basic)	1.56	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	157.6 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	129.92 m³·mol⁻¹	ChemAxon
Polarizability	46.73 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

Showing NP-Card for guatrypleumycine A (NP0333620)

MOL for NP0333620 (guatrypleumycine A)

3D MOL for NP0333620 (guatrypleumycine A)

3D SDF for NP0333620 (guatrypleumycine A)

3D-SDF for NP0333620 (guatrypleumycine A)

PDB for NP0333620 (guatrypleumycine A)

3D PDB for NP0333620 (guatrypleumycine A)

SMILES for NP0333620 (guatrypleumycine A)

INCHI for NP0333620 (guatrypleumycine A)

Structure for NP0333620 (guatrypleumycine A)

3D Structure for NP0333620 (guatrypleumycine A)