NP-MRD: Showing NP-Card for (+)-Batzelladine A (NP0083237)

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Record Information

Version

2.0

Created at

2022-04-29 04:16:50 UTC

Updated at

2022-04-29 04:16:50 UTC

NP-MRD ID

NP0083237

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(+)-Batzelladine A

Description

Batzelladine A belongs to the class of organic compounds known as hydropyrimidines. Hydropyrimidines are compounds containing a hydrogenated pyrimidine ring (i.E. Containing less than the maximum number of double bonds.). Batzelladine A is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. (+)-Batzelladine A is found in Batzella sp. and Monanchora arbuscula. (+)-Batzelladine A was first documented in 2001 (PMID: 11388864). Based on a literature review a small amount of articles have been published on batzelladine A (PMID: 17017806) (PMID: 16161173) (PMID: 15254627) (PMID: 15022233).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292206162D          

 55 59  0  0  1  0            999 V2000
   -4.5400    2.0661    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1797    1.3240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3568    1.2650    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.8942    1.9481    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2545    2.6902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4979    3.3210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7053    3.0922    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5071    2.2913    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.1016    1.7193    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0743    0.8947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8500    0.6139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5163    1.2617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1200    2.6345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6726    2.4057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2671    2.9778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0597    2.7489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6542    3.3210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4469    3.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0413    3.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8340    3.4354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0321    2.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4377    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6358    1.2617    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4284    1.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6266    0.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0321   -0.3400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2395   -0.1112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0413    0.6896    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6450   -0.6833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3925   -1.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2096   -0.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3543   -0.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0229    1.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8248    2.4057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8156    1.3761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4100    1.9481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2027    1.7193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7971    2.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5898    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1843    2.6345    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9769    2.4057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5714    2.9778    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.1750    1.6049    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1108    3.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0774    2.7493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3629    2.1251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7232    2.8673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5461    2.9263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9064    3.6685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7293    3.7275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0897    4.4696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9125    4.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.2729    5.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0958    5.3298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9  4  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  3 11  1  0  0  0  0
  8 12  1  6  0  0  0
 12 13  2  0  0  0  0
 12 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
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 24 23  1  6  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  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 28 30  1  0  0  0  0
 27 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 26 33  1  0  0  0  0
 25 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  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
  7 45  1  6  0  0  0
  5 46  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  1  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
M  END

     RDKit          3D

128132  0  0  0  0  0  0  0  0999 V2000
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   -7.5613   -0.2114    3.4639 N   0  0  0  0  0  0  0  0  0  0  0  0
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  4 58  1  0
  2  1  1  0
M  END


  Mrv1652304292206162D          

 55 59  0  0  1  0            999 V2000
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    5.3925   -1.0822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2096   -0.9688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3543   -0.1566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8248    2.4057    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1108    3.6642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
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 24 29  1  0  0  0  0
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 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 26 33  1  0  0  0  0
 25 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
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 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
  7 45  1  6  0  0  0
  5 46  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  1  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0083237

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCC[C@@H]1C[C@@H]2CC[C@H]3[C@H]([C@@H](C)N=C(N1)N23)C(=O)OCCCCCCCCC[C@H]1N=C(N)N2CCCC2=C1C(=O)OCCCCNC(N)=N

> <INCHI_IDENTIFIER>
InChI=1S/C42H73N9O4/c1-3-4-5-6-8-11-14-20-31-29-32-23-24-35-36(30(2)47-42(48-31)51(32)35)38(52)54-27-17-13-10-7-9-12-15-21-33-37(34-22-19-26-50(34)41(45)49-33)39(53)55-28-18-16-25-46-40(43)44/h30-33,35-36H,3-29H2,1-2H3,(H2,45,49)(H,47,48)(H4,43,44,46)/t30-,31-,32+,33-,35+,36+/m1/s1

> <INCHI_KEY>
WZGMBJKFYVONHF-LJQXCJTBSA-N

> <FORMULA>
C42H73N9O4

> <MOLECULAR_WEIGHT>
768.105

> <EXACT_MASS>
767.578551867

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
128

> <JCHEM_AVERAGE_POLARIZABILITY>
94.00712283001926

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
9-[(3R)-1-amino-4-[(4-carbamimidamidobutoxy)carbonyl]-3H,5H,6H,7H-pyrrolo[1,2-c]pyrimidin-3-yl]nonyl (1S,4S,5S,6R,10R)-6-methyl-10-nonyl-7,9,12-triazatricyclo[6.3.1.0^{4,12}]dodec-7-ene-5-carboxylate

> <ALOGPS_LOGP>
5.25

> <JCHEM_LOGP>
6.497826055000004

> <ALOGPS_LOGS>
-5.12

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA_STRONGEST_BASIC>
12.091048285853617

> <JCHEM_POLAR_SURFACE_AREA>
183.75000000000003

> <JCHEM_REFRACTIVITY>
229.83230000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
27

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.88e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
9-[(3R)-1-amino-4-[(4-carbamimidamidobutoxy)carbonyl]-3H,5H,6H,7H-pyrrolo[1,2-c]pyrimidin-3-yl]nonyl (1S,4S,5S,6R,10R)-6-methyl-10-nonyl-7,9,12-triazatricyclo[6.3.1.0^{4,12}]dodec-7-ene-5-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0      -8.475   3.857   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.802   2.471   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.266   2.361   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      -5.403   3.636   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -6.075   5.022   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -4.663   6.199   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -3.183   5.772   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.813   4.277   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -3.923   3.209   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.872   1.670   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.320   1.146   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.964   2.355   0.000  0.00  0.00           O+0
HETATM   14  O   UNK     0      -0.224   4.918   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       1.256   4.491   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.365   5.558   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.845   5.131   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.955   6.199   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.434   5.772   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.544   6.840   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.023   6.413   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.393   4.918   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.284   3.850   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.654   2.355   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.133   1.928   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.503   0.433   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0       9.393  -0.635   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0       7.914  -0.208   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0       7.544   1.287   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0       6.804  -1.275   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0      10.066  -2.020   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.591  -1.808   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.861  -0.292   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      11.243   2.996   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      10.873   4.491   0.000  0.00  0.00           O+0
HETATM   36  O   UNK     0      12.722   2.569   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      13.832   3.636   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      15.312   3.209   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      16.421   4.277   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      17.901   3.850   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0      19.011   4.918   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0      20.490   4.491   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0      21.600   5.558   0.000  0.00  0.00           N+0
HETATM   44  N   UNK     0      20.860   2.996   0.000  0.00  0.00           N+0
HETATM   45  C   UNK     0      -2.073   6.840   0.000  0.00  0.00           C+0
HETATM   46  N   UNK     0      -7.611   5.132   0.000  0.00  0.00           N+0
HETATM   47  C   UNK     0     -10.011   3.967   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -10.683   5.352   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -12.219   5.462   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0     -12.892   6.848   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0     -14.428   6.958   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -15.101   8.343   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0     -16.637   8.453   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0     -17.309   9.839   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0     -18.845   9.949   0.000  0.00  0.00           C+0
CONECT    1    2   46   47                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4   11                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6   46                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   45                                                  
CONECT    8    7    9   12                                                  
CONECT    9    8    4   10                                                  
CONECT   10    9   11                                                       
CONECT   11   10    3                                                       
CONECT   12    8   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26   34                                                  
CONECT   26   25   27   33                                                  
CONECT   27   26   28   31                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28   24                                                       
CONECT   30   28                                                            
CONECT   31   27   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   26                                                       
CONECT   34   25   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45    7                                                            
CONECT   46    5    1                                                       
CONECT   47    1   48                                                       
CONECT   48   47   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55                                                       
CONECT   55   54                                                            
MASTER        0    0    0    0    0    0    0    0   55    0  118    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₂H₇₃N₉O₄

Average Mass

768.1050 Da

Monoisotopic Mass

767.57855 Da

IUPAC Name

9-[(3R)-1-amino-4-[(4-carbamimidamidobutoxy)carbonyl]-3H,5H,6H,7H-pyrrolo[1,2-c]pyrimidin-3-yl]nonyl (1S,4S,5S,6R,10R)-6-methyl-10-nonyl-7,9,12-triazatricyclo[6.3.1.0^{4,12}]dodec-7-ene-5-carboxylate

Traditional Name

9-[(3R)-1-amino-4-[(4-carbamimidamidobutoxy)carbonyl]-3H,5H,6H,7H-pyrrolo[1,2-c]pyrimidin-3-yl]nonyl (1S,4S,5S,6R,10R)-6-methyl-10-nonyl-7,9,12-triazatricyclo[6.3.1.0^{4,12}]dodec-7-ene-5-carboxylate

CAS Registry Number

Not Available

SMILES

CCCCCCCCC[C@@H]1C[C@@H]2CC[C@H]3[C@H]([C@@H](C)N=C(N1)N23)C(=O)OCCCCCCCCC[C@H]1N=C(N)N2CCCC2=C1C(=O)OCCCCNC(N)=N

InChI Identifier

InChI=1S/C42H73N9O4/c1-3-4-5-6-8-11-14-20-31-29-32-23-24-35-36(30(2)47-42(48-31)51(32)35)38(52)54-27-17-13-10-7-9-12-15-21-33-37(34-22-19-26-50(34)41(45)49-33)39(53)55-28-18-16-25-46-40(43)44/h30-33,35-36H,3-29H2,1-2H3,(H2,45,49)(H,47,48)(H4,43,44,46)/t30-,31-,32+,33-,35+,36+/m1/s1

InChI Key

WZGMBJKFYVONHF-LJQXCJTBSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Batzella sp.	-	KNApSAcK
Monanchora arbuscula	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hydropyrimidines. Hydropyrimidines are compounds containing a hydrogenated pyrimidine ring (i.E. Containing less than the maximum number of double bonds.).

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazines

Sub Class

Pyrimidines and pyrimidine derivatives

Direct Parent

Hydropyrimidines

Alternative Parents

Substituents

1,3-diazinane
Dicarboxylic acid or derivatives
Hydropyrimidine
1,4,5,6-tetrahydropyrimidine
Vinylogous amide
Pyrrolidine
Enoate ester
Alpha,beta-unsaturated carboxylic ester
Carboxylic acid ester
Guanidine
Carboxylic acid derivative
Azacycle
Organic 1,3-dipolar compound
Carboximidamide
Propargyl-type 1,3-dipolar organic compound
Carbonyl group
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organonitrogen compound
Organooxygen compound
Organic nitrogen compound
Organic oxygen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

organic heterotricyclic compound (CHEBI:65466 )
carboxylic ester (CHEBI:65466 )
guanidines (CHEBI:65466 )
alkaloid (CHEBI:65466 )
pyrrolopyrimidine (CHEBI:65466 )

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	5.25	ALOGPS
logP	6.5	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Basic)	12.09	ChemAxon
Physiological Charge	3	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	183.75 Å²	ChemAxon
Rotatable Bond Count	27	ChemAxon
Refractivity	229.83 m³·mol⁻¹	ChemAxon
Polarizability	94.01 Å³	ChemAxon
Number of Rings	5	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

C00050272

Chemspider ID

24636828

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

12148763

PDB ID

Not Available

ChEBI ID

65466

Good Scents ID

Not Available

References

General References

Arnold MA, Day KA, Duron SG, Gin DY: Total synthesis of (+)-batzelladine A and (-)-batzelladine D via [4 + 2]-annulation of vinyl carbodiimides with N-alkyl imines. J Am Chem Soc. 2006 Oct 11;128(40):13255-60. doi: 10.1021/ja063860+. [PubMed:17017806 ]
Shimokawa J, Ishiwata T, Shirai K, Koshino H, Tanatani A, Nakata T, Hashimoto Y, Nagasawa K: Total synthesis of (+)-batzelladine A and (-)-batzelladine D, and identification of their target protein. Chemistry. 2005 Nov 18;11(23):6878-88. doi: 10.1002/chem.200500852. [PubMed:16161173 ]
Elliott MC, Long MS: Studies towards the total synthesis of batzelladine A. Org Biomol Chem. 2004 Jul 21;2(14):2003-11. doi: 10.1039/b404679j. Epub 2004 Jun 28. [PubMed:15254627 ]
Shimokawa J, Shirai K, Tanatani A, Hashimoto Y, Nagasawa K: Enantioselective total synthesis of batzelladine A. Angew Chem Int Ed Engl. 2004 Mar 12;43(12):1559-62. doi: 10.1002/anie.200353200. [PubMed:15022233 ]
Duron SG, Gin DY: Synthesis and determination of absolute configuration of the bicyclic guanidine core of batzelladine A. Org Lett. 2001 May 17;3(10):1551-4. doi: 10.1021/ol015848m. [PubMed:11388864 ]

Showing NP-Card for (+)-Batzelladine A (NP0083237)

MOL for NP0083237 ((+)-Batzelladine A)

3D MOL for NP0083237 ((+)-Batzelladine A)

3D SDF for NP0083237 ((+)-Batzelladine A)

3D-SDF for NP0083237 ((+)-Batzelladine A)

PDB for NP0083237 ((+)-Batzelladine A)

3D PDB for NP0083237 ((+)-Batzelladine A)

SMILES for NP0083237 ((+)-Batzelladine A)

INCHI for NP0083237 ((+)-Batzelladine A)

Structure for NP0083237 ((+)-Batzelladine A)

3D Structure for NP0083237 ((+)-Batzelladine A)