NP-MRD: Showing NP-Card for (-)-Batzelladine J (NP0078331)

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Record Information

Version

2.0

Created at

2022-04-28 23:25:53 UTC

Updated at

2022-04-28 23:25:53 UTC

NP-MRD ID

NP0078331

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-)-Batzelladine J

Description

7-[(4S,6R,10S)-11-[(4-carbamimidamidobutoxy)carbonyl]-10-methyl-7,9,12-triazatricyclo[6.3.1.0⁴,¹²]Dodeca-1(11),8-dien-6-yl]heptyl (1S,6S,10R)-10-heptyl-6-methyl-7,9,12-triazatricyclo[6.3.1.0⁴,¹²]Dodeca-4,7-diene-5-carboxylate belongs to the class of organic compounds known as diazinanes. These are organic compounds containing diazinane, a six-membered saturated heterocycle containing four carbon atoms and two nitrogen atoms. (-)-Batzelladine J is found in Monanchora arbuscula and Monanchora unguifera. Based on a literature review very few articles have been published on 7-[(4S,6R,10S)-11-[(4-carbamimidamidobutoxy)carbonyl]-10-methyl-7,9,12-triazatricyclo[6.3.1.0⁴,¹²]Dodeca-1(11),8-dien-6-yl]heptyl (1S,6S,10R)-10-heptyl-6-methyl-7,9,12-triazatricyclo[6.3.1.0⁴,¹²]Dodeca-4,7-diene-5-carboxylate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292201252D          

 54 59  0  0  1  0            999 V2000
    2.1958   -7.0811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0242   -7.8880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2396   -8.1430    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6265   -7.5909    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7980   -6.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5827   -6.5290    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9182   -5.7754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7387   -5.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9102   -6.6686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247   -7.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247   -7.9061    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9102   -8.3186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3392   -8.3186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3392   -6.6686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3392   -5.8436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0536   -7.0811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7681   -6.6686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4826   -7.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1971   -6.6686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9115   -7.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6260   -6.6686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3405   -7.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0549   -6.6686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7694   -7.0811    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.7694   -7.9061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4839   -8.3186    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.1984   -7.9061    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1984   -7.0811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4839   -6.6686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1545   -6.8441    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7676   -7.3962    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.5961   -8.2032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8115   -8.4581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4759   -9.2118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6554   -9.1255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2092   -8.7552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0376   -9.5622    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9938   -8.5002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.1653   -7.6933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9499   -7.4383    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1215   -6.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9061   -6.3764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0776   -5.5695    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   17.8622   -5.3145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0338   -4.5075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.4753   -5.8665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.5522   -7.1412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1581   -7.8459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7712   -7.2938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5558   -7.5488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1689   -6.9967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9535   -7.2517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5666   -6.6997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3512   -6.9546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  6  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  1  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 12  1  0  0  0  0
 11 13  1  6  0  0  0
 10 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 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  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  1  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
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 27 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 26 35  1  0  0  0  0
 32 36  1  0  0  0  0
 36 37  2  0  0  0  0
 36 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  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
 31 47  1  1  0  0  0
  4 48  1  6  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
M  END

     RDKit          3D

121126  0  0  0  0  0  0  0  0999 V2000
   13.0722   -2.9290    2.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6530   -2.1314    2.9810 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3711   -1.3039    3.9158 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2866   -0.2589    4.2069 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1939   -1.4292    4.6650 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8779   -1.4136    4.1243 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3876   -0.1153    3.5790 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1513    0.4019    2.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0697   -0.5135    1.2105 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7338   -0.6689    0.8251 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8524    0.2838    0.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2155    1.4739    0.3927 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4786   -0.1250    0.0509 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6847    0.8590   -0.3103 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8031    2.3751   -0.4030 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5770    2.7255   -1.3382 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6121    1.6636   -0.9842 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3199    1.4387   -1.5743 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0186    0.0737   -2.1551 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2849    0.2048   -3.6536 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5782    1.0881   -4.5098 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2717    1.0835   -5.0662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0691    0.9783   -4.5613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7011   -0.2177   -4.0473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4775   -0.9856   -2.8612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7569   -0.4691   -1.4925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1107   -0.2107   -1.2941 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9210    0.7734   -1.7432 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4622    1.6920   -2.4474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3665    0.7469   -1.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8030   -0.2491   -0.6704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1614   -1.4694   -0.0495 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.5074   -1.4260    0.4318 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -8.7059   -0.4554    0.5173 C   0  0  1  0  0  0  0  0  0  0  0  0
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  -11.3214    0.6554    3.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7822   -0.6713    3.6249 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1172   -0.5343    4.3066 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.2139   -0.0398    3.4018 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4547   -0.9664    2.2372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3402    0.7029   -0.2634 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0903    0.7719   -0.6679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5703    1.8404   -1.4418 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1994    1.8452   -1.8909 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5315    3.1829   -1.6047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1699   -0.2319   -0.3172 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8796   -1.0189   -1.7217 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0917   -1.5434    0.0512 C   0  0  1  0  0  0  0  0  0  0  0  0
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   12.1961    0.5664    2.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6350    0.0145    0.3829 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5854   -1.4735    1.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6939    2.8613    0.5573 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6824    2.6023   -1.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2742    3.7361   -0.9853 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8984    2.8033   -2.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4102    1.8814    0.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4805    1.5763   -0.7815 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0847    2.1988   -2.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9803   -0.1202   -1.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4333    0.2644   -3.7670 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1344   -0.8829   -4.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7938    2.2029   -4.1690 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3090    1.1708   -5.4883 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3071    0.2346   -5.9492 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2597    1.9755   -5.8986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7843    1.3983   -5.3922 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1933   -1.9351   -2.9564 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2164   -3.0210    0.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9585   -1.5999    1.9943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9723   -2.1632   -0.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9919   -1.8830    1.8855 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1759   -0.2173    2.0641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8537   -1.2741   -0.2561 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4324   -1.3205    1.4882 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7358    0.1015    0.4793 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7543    1.6403    2.0891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1954    0.3304    3.1594 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0785    1.1125    2.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  0
M  END


  Mrv1652304292201252D          

 54 59  0  0  1  0            999 V2000
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  6  1  1  6  0  0  0
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 26 35  1  0  0  0  0
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 31 47  1  1  0  0  0
  4 48  1  6  0  0  0
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 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0078331

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCC[C@@H]1C[C@@H]2CCC3=C([C@H](C)NC(=N1)N23)C(=O)OCCCCCCC[C@@H]1C[C@@H]2CCC3=C([C@H](C)NC(=N1)N23)C(=O)OCCCCNC(N)=N

> <INCHI_IDENTIFIER>
InChI=1S/C41H67N9O4/c1-4-5-6-8-11-16-29-25-31-18-20-33-35(27(2)45-40(47-29)49(31)33)37(51)53-23-14-10-7-9-12-17-30-26-32-19-21-34-36(28(3)46-41(48-30)50(32)34)38(52)54-24-15-13-22-44-39(42)43/h27-32H,4-26H2,1-3H3,(H,45,47)(H,46,48)(H4,42,43,44)/t27-,28-,29+,30+,31-,32-/m0/s1

> <INCHI_KEY>
LEKBWNKNEQMBQD-XPCOYVNDSA-N

> <FORMULA>
C41H67N9O4

> <MOLECULAR_WEIGHT>
750.046

> <EXACT_MASS>
749.531601673

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
121

> <JCHEM_AVERAGE_POLARIZABILITY>
91.68489757289944

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-[(4S,6R,10S)-11-[(4-carbamimidamidobutoxy)carbonyl]-10-methyl-7,9,12-triazatricyclo[6.3.1.0^{4,12}]dodeca-1(11),7-dien-6-yl]heptyl (1S,6S,10R)-10-heptyl-6-methyl-7,9,12-triazatricyclo[6.3.1.0^{4,12}]dodeca-4,8-diene-5-carboxylate

> <ALOGPS_LOGP>
4.96

> <JCHEM_LOGP>
5.3194163119999995

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA_STRONGEST_BASIC>
11.998906405507242

> <JCHEM_POLAR_SURFACE_AREA>
169.76000000000002

> <JCHEM_REFRACTIVITY>
224.595

> <JCHEM_ROTATABLE_BOND_COUNT>
23

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.28e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
7-[(4S,6R,10S)-11-[(4-carbamimidamidobutoxy)carbonyl]-10-methyl-7,9,12-triazatricyclo[6.3.1.0^{4,12}]dodeca-1(11),7-dien-6-yl]heptyl (1S,6S,10R)-10-heptyl-6-methyl-7,9,12-triazatricyclo[6.3.1.0^{4,12}]dodeca-4,8-diene-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  N   UNK     0       4.099 -13.218   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0       3.779 -14.724   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       2.314 -15.200   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       1.170 -14.170   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.490 -12.663   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.954 -12.188   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.581 -10.781   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.112 -10.942   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.432 -12.448   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.766 -13.218   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.766 -14.758   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       5.432 -15.528   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       8.100 -15.528   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.100 -12.448   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       8.100 -10.908   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0       9.433 -13.218   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      10.767 -12.448   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.101 -13.218   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      13.435 -12.448   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      14.768 -13.218   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      16.102 -12.448   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      17.436 -13.218   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      18.769 -12.448   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      20.103 -13.218   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      20.103 -14.758   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      21.437 -15.528   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      22.770 -14.758   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      22.770 -13.218   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0      21.437 -12.448   0.000  0.00  0.00           N+0
HETATM   30  N   UNK     0      24.555 -12.776   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0      25.700 -13.806   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      25.379 -15.313   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      23.915 -15.788   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      23.288 -17.195   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      21.757 -17.034   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      26.524 -16.343   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      26.204 -17.849   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0      27.988 -15.867   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      28.309 -14.361   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      29.773 -13.885   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      30.093 -12.379   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      31.558 -11.903   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0      31.878 -10.396   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0      33.343  -9.920   0.000  0.00  0.00           C+0
HETATM   45  N   UNK     0      33.663  -8.414   0.000  0.00  0.00           N+0
HETATM   46  N   UNK     0      34.487 -10.951   0.000  0.00  0.00           N+0
HETATM   47  C   UNK     0      27.164 -13.330   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -0.295 -14.646   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -1.440 -13.615   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -2.904 -14.091   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      -4.049 -13.061   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      -5.513 -13.536   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -6.658 -12.506   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -8.122 -12.982   0.000  0.00  0.00           C+0
CONECT    1    2    6    9                                                  
CONECT    2    1    3   12                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   48                                                  
CONECT    5    4    6                                                       
CONECT    6    5    1    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8    1   10                                                  
CONECT   10    9   11   14                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11    2                                                       
CONECT   13   11                                                            
CONECT   14   10   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   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                                                       
CONECT   26   25   27   35                                                  
CONECT   27   26   28   33                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28   24                                                       
CONECT   30   28   31                                                       
CONECT   31   30   32   47                                                  
CONECT   32   31   33   36                                                  
CONECT   33   32   27   34                                                  
CONECT   34   33   35                                                       
CONECT   35   34   26                                                       
CONECT   36   32   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   31                                                            
CONECT   48    4   49                                                       
CONECT   49   48   50                                                       
CONECT   50   49   51                                                       
CONECT   51   50   52                                                       
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  118    0
END

View in JSmol

Synonyms

Value	Source
7-[(4S,6R,10S)-11-[(4-Carbamimidamidobutoxy)carbonyl]-10-methyl-7,9,12-triazatricyclo[6.3.1.0,]dodeca-1(11),8-dien-6-yl]heptyl (1S,6S,10R)-10-heptyl-6-methyl-7,9,12-triazatricyclo[6.3.1.0,]dodeca-4,7-diene-5-carboxylic acid	Generator

Chemical Formula

C₄₁H₆₇N₉O₄

Average Mass

750.0460 Da

Monoisotopic Mass

749.53160 Da

IUPAC Name

7-[(4S,6R,10S)-11-[(4-carbamimidamidobutoxy)carbonyl]-10-methyl-7,9,12-triazatricyclo[6.3.1.0^{4,12}]dodeca-1(11),7-dien-6-yl]heptyl (1S,6S,10R)-10-heptyl-6-methyl-7,9,12-triazatricyclo[6.3.1.0^{4,12}]dodeca-4,8-diene-5-carboxylate

Traditional Name

CAS Registry Number

Not Available

SMILES

CCCCCCC[C@@H]1C[C@@H]2CCC3=C([C@H](C)NC(=N1)N23)C(=O)OCCCCCCC[C@@H]1C[C@@H]2CCC3=C([C@H](C)NC(=N1)N23)C(=O)OCCCCNC(N)=N

InChI Identifier

InChI=1S/C41H67N9O4/c1-4-5-6-8-11-16-29-25-31-18-20-33-35(27(2)45-40(47-29)49(31)33)37(51)53-23-14-10-7-9-12-17-30-26-32-19-21-34-36(28(3)46-41(48-30)50(32)34)38(52)54-24-15-13-22-44-39(42)43/h27-32H,4-26H2,1-3H3,(H,45,47)(H,46,48)(H4,42,43,44)/t27-,28-,29+,30+,31-,32-/m0/s1

InChI Key

LEKBWNKNEQMBQD-XPCOYVNDSA-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
Monanchora arbuscula	LOTUS Database	35616633
Monanchora unguifera	-	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diazinanes. These are organic compounds containing diazinane, a six-membered saturated heterocycle containing four carbon atoms and two nitrogen atoms.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazinanes

Sub Class

Not Available

Direct Parent

Diazinanes

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic 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	4.96	ALOGPS
logP	5.32	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Basic)	12	ChemAxon
Physiological Charge	3	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	169.76 Å²	ChemAxon
Rotatable Bond Count	23	ChemAxon
Refractivity	224.6 m³·mol⁻¹	ChemAxon
Polarizability	91.68 Å³	ChemAxon
Number of Rings	6	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

162847455

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for (-)-Batzelladine J (NP0078331)

MOL for NP0078331 ((-)-Batzelladine J)

3D MOL for NP0078331 ((-)-Batzelladine J)

3D SDF for NP0078331 ((-)-Batzelladine J)

3D-SDF for NP0078331 ((-)-Batzelladine J)

PDB for NP0078331 ((-)-Batzelladine J)

3D PDB for NP0078331 ((-)-Batzelladine J)

SMILES for NP0078331 ((-)-Batzelladine J)

INCHI for NP0078331 ((-)-Batzelladine J)

Structure for NP0078331 ((-)-Batzelladine J)

3D Structure for NP0078331 ((-)-Batzelladine J)