NP-MRD: Showing NP-Card for lycopladine G (NP0038342)

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Record Information

Version

2.0

Created at

2021-06-20 21:03:32 UTC

Updated at

2021-06-30 00:11:05 UTC

NP-MRD ID

NP0038342

Secondary Accession Numbers

None

Natural Product Identification

Common Name

lycopladine G

Provided By

JEOL Database JEOL Logo

Description

lycopladine G is found in Lycopodium complanatum. lycopladine G was first documented in 2009 (Ishiuchi, K., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202123033D          

 54 57  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306202123033D          

 54 57  0  0  0  0            999 V2000
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   -0.7580    4.5843   -2.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6620    5.0377   -1.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8050    5.2554   -1.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9733    4.5379    0.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7613    4.7081    0.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3632    3.3272   -2.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6805    3.1997    0.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1566    4.1861   -1.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4982    2.0744   -1.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760    2.2000   -2.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7800    0.5426   -0.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3944   -0.0635   -1.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5382    0.7970   -2.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0  0  0  0
 14  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 25 26  1  0  0  0  0
 15 16  1  0  0  0  0
 22 20  1  0  0  0  0
 20 19  1  0  0  0  0
 15 13  1  0  0  0  0
 22 47  1  6  0  0  0
 12 21  1  0  0  0  0
 19 17  1  0  0  0  0
 16 17  1  0  0  0  0
 21 20  1  0  0  0  0
  9  7  1  0  0  0  0
 12 13  2  0  0  0  0
  7  8  2  0  0  0  0
 15 26  1  6  0  0  0
  7  6  1  0  0  0  0
 22 23  1  0  0  0  0
  6  5  1  0  0  0  0
 22 15  1  0  0  0  0
  5  3  1  0  0  0  0
  3  2  1  0  0  0  0
 24 25  1  0  0  0  0
  3  4  2  0  0  0  0
 24 23  1  0  0  0  0
 17 18  1  0  0  0  0
 12 11  1  0  0  0  0
  2  1  1  0  0  0  0
 24 50  1  0  0  0  0
 24 51  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
 26 54  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 20 44  1  1  0  0  0
 14 35  1  0  0  0  0
 10 34  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 17 38  1  1  0  0  0
  6 32  1  0  0  0  0
  6 33  1  0  0  0  0
  5 30  1  0  0  0  0
  5 31  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0038342

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N1C([H])([H])C([H])([H])C([H])([H])[C@]2([H])[C@]3([H])C([H])([H])C4=C(C([H])=C(C([H])=N4)C(=O)C([H])([H])C([H])([H])C(=O)OC([H])([H])[H])[C@]12C([H])([H])[C@]([H])(C([H])([H])[H])C3([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H28N2O3/c1-13-8-14-10-18-17(21(11-13)16(14)4-3-7-23-21)9-15(12-22-18)19(24)5-6-20(25)26-2/h9,12-14,16,23H,3-8,10-11H2,1-2H3/t13-,14+,16-,21-/m1/s1

> <INCHI_KEY>
AYWQLULMTJAHKZ-YGVKSYSMSA-N

> <FORMULA>
C21H28N2O3

> <MOLECULAR_WEIGHT>
356.466

> <EXACT_MASS>
356.20999277

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
39.683901410702816

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 4-[(1R,9S,10R,16R)-16-methyl-6,14-diazatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2(7),3,5-trien-4-yl]-4-oxobutanoate

> <ALOGPS_LOGP>
2.35

> <JCHEM_LOGP>
1.9544553699999987

> <ALOGPS_LOGS>
-4.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.19921221228007

> <JCHEM_PKA_STRONGEST_BASIC>
9.144428433410667

> <JCHEM_POLAR_SURFACE_AREA>
68.29

> <JCHEM_REFRACTIVITY>
98.77049999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.65e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 4-[(1R,9S,10R,16R)-16-methyl-6,14-diazatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2(7),3,5-trien-4-yl]-4-oxobutanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 54 57  0  0  0  0  0  0  0  0999 V2000
   -4.4373   -4.4182    3.9103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0386   -4.4365    3.6249 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6572   -3.5408    2.6721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4132   -2.8070    2.0494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1655   -3.6296    2.4543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6411   -2.4067    1.7056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6783   -1.1592    2.5724 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8730   -1.2139    3.7853 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4437    0.1618    1.9353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6222    1.3124    2.6873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4414    2.5672    2.2074 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0582    2.6979    0.9130 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1792    1.5989    0.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0411    0.3152    0.6099 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5790    1.7961   -1.3875 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7261    1.7630   -2.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6998    2.9152   -1.9138 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8557    2.9403   -2.9153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9842    4.2749   -1.8803 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3371    4.2757   -1.0816 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1098    4.1181    0.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2588    3.1721   -1.6233 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6831    3.2383   -1.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5112    2.0747   -1.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    0.7479   -1.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4576    0.7097   -1.8841 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7450   -3.4293    4.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0117   -4.7100    3.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6308   -5.1452    4.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9711   -4.5317    1.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6645   -3.7315    3.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2340   -2.2426    0.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4021   -2.5851    1.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9310    1.2664    3.7291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1149   -0.5474   -0.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4640    1.8206   -3.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2500    0.8060   -2.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1451    2.7332   -0.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4972    3.1194   -3.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3948    1.9871   -2.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5696    3.7316   -2.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7580    4.5843   -2.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6620    5.0377   -1.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8050    5.2554   -1.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9733    4.5379    0.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7613    4.7081    0.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3632    3.3272   -2.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6805    3.1997    0.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1566    4.1861   -1.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4982    2.0744   -1.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760    2.2000   -2.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7800    0.5426   -0.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3944   -0.0635   -1.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5382    0.7970   -2.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0
 14  9  2  0
  9 10  1  0
 10 11  2  0
 25 26  1  0
 15 16  1  0
 22 20  1  0
 20 19  1  0
 15 13  1  0
 22 47  1  6
 12 21  1  0
 19 17  1  0
 16 17  1  0
 21 20  1  0
  9  7  1  0
 12 13  2  0
  7  8  2  0
 15 26  1  6
  7  6  1  0
 22 23  1  0
  6  5  1  0
 22 15  1  0
  5  3  1  0
  3  2  1  0
 24 25  1  0
  3  4  2  0
 24 23  1  0
 17 18  1  0
 12 11  1  0
  2  1  1  0
 24 50  1  0
 24 51  1  0
 25 52  1  0
 25 53  1  0
 26 54  1  0
 23 48  1  0
 23 49  1  0
 21 45  1  0
 21 46  1  0
 20 44  1  1
 14 35  1  0
 10 34  1  0
 16 36  1  0
 16 37  1  0
 19 42  1  0
 19 43  1  0
 17 38  1  1
  6 32  1  0
  6 33  1  0
  5 30  1  0
  5 31  1  0
 18 39  1  0
 18 40  1  0
 18 41  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -4.437  -4.418   3.910  0.00  0.00           C+0
HETATM    2  O   UNK     0      -3.039  -4.436   3.625  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.657  -3.541   2.672  0.00  0.00           C+0
HETATM    4  O   UNK     0      -3.413  -2.807   2.049  0.00  0.00           O+0
HETATM    5  C   UNK     0      -1.165  -3.630   2.454  0.00  0.00           C+0
HETATM    6  C   UNK     0      -0.641  -2.407   1.706  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.678  -1.159   2.572  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.873  -1.214   3.785  0.00  0.00           O+0
HETATM    9  C   UNK     0      -0.444   0.162   1.935  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.622   1.312   2.687  0.00  0.00           C+0
HETATM   11  N   UNK     0      -0.441   2.567   2.207  0.00  0.00           N+0
HETATM   12  C   UNK     0      -0.058   2.698   0.913  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.179   1.599   0.077  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.041   0.315   0.610  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.579   1.796  -1.387  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.726   1.763  -2.240  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.700   2.915  -1.914  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.856   2.940  -2.915  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.984   4.275  -1.880  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.337   4.276  -1.082  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.110   4.118   0.432  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.259   3.172  -1.623  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.683   3.238  -1.048  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.511   2.075  -1.579  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.809   0.748  -1.315  0.00  0.00           C+0
HETATM   26  N   UNK     0       1.458   0.710  -1.884  0.00  0.00           N+0
HETATM   27  H   UNK     0      -4.745  -3.429   4.264  0.00  0.00           H+0
HETATM   28  H   UNK     0      -5.012  -4.710   3.026  0.00  0.00           H+0
HETATM   29  H   UNK     0      -4.631  -5.145   4.704  0.00  0.00           H+0
HETATM   30  H   UNK     0      -0.971  -4.532   1.864  0.00  0.00           H+0
HETATM   31  H   UNK     0      -0.665  -3.732   3.423  0.00  0.00           H+0
HETATM   32  H   UNK     0      -1.234  -2.243   0.799  0.00  0.00           H+0
HETATM   33  H   UNK     0       0.402  -2.585   1.421  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.931   1.266   3.729  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.115  -0.547  -0.032  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.464   1.821  -3.306  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.250   0.806  -2.107  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.145   2.733  -0.928  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.497   3.119  -3.935  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.395   1.987  -2.909  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.570   3.732  -2.663  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.758   4.584  -2.910  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.662   5.038  -1.477  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.805   5.255  -1.247  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.973   4.538   0.964  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.761   4.708   0.742  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.363   3.327  -2.709  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.680   3.200   0.046  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.157   4.186  -1.330  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.498   2.074  -1.103  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.676   2.200  -2.657  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.780   0.543  -0.239  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.394  -0.064  -1.762  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.538   0.797  -2.898  0.00  0.00           H+0
CONECT    1    2   27   28   29                                             
CONECT    2    3    1                                                       
CONECT    3    5    2    4                                                  
CONECT    4    3                                                            
CONECT    5    6    3   30   31                                             
CONECT    6    7    5   32   33                                             
CONECT    7    9    8    6                                                  
CONECT    8    7                                                            
CONECT    9   14   10    7                                                  
CONECT   10    9   11   34                                                  
CONECT   11   10   12                                                       
CONECT   12   21   13   11                                                  
CONECT   13   14   15   12                                                  
CONECT   14   13    9   35                                                  
CONECT   15   16   13   26   22                                             
CONECT   16   15   17   36   37                                             
CONECT   17   19   16   18   38                                             
CONECT   18   17   39   40   41                                             
CONECT   19   20   17   42   43                                             
CONECT   20   22   19   21   44                                             
CONECT   21   12   20   45   46                                             
CONECT   22   20   47   23   15                                             
CONECT   23   22   24   48   49                                             
CONECT   24   25   23   50   51                                             
CONECT   25   26   24   52   53                                             
CONECT   26   25   15   54                                                  
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    5                                                            
CONECT   31    5                                                            
CONECT   32    6                                                            
CONECT   33    6                                                            
CONECT   34   10                                                            
CONECT   35   14                                                            
CONECT   36   16                                                            
CONECT   37   16                                                            
CONECT   38   17                                                            
CONECT   39   18                                                            
CONECT   40   18                                                            
CONECT   41   18                                                            
CONECT   42   19                                                            
CONECT   43   19                                                            
CONECT   44   20                                                            
CONECT   45   21                                                            
CONECT   46   21                                                            
CONECT   47   22                                                            
CONECT   48   23                                                            
CONECT   49   23                                                            
CONECT   50   24                                                            
CONECT   51   24                                                            
CONECT   52   25                                                            
CONECT   53   25                                                            
CONECT   54   26                                                            
MASTER        0    0    0    0    0    0    0    0   54    0  114    0
END

RDKit          3D

54 57  0  0  0  0  0  0  0  0999 V2000
   -4.4373   -4.4182    3.9103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0386   -4.4365    3.6249 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.3371    4.2757   -1.0816 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.2588    3.1721   -1.6233 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6831    3.2383   -1.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5112    2.0747   -1.5791 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4576    0.7097   -1.8841 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7450   -3.4293    4.2645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0117   -4.7100    3.0256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6308   -5.1452    4.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9711   -4.5317    1.8641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6645   -3.7315    3.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2340   -2.2426    0.7993 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4021   -2.5851    1.4214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9310    1.2664    3.7291 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1149   -0.5474   -0.0320 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4640    1.8206   -3.3061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2500    0.8060   -2.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1451    2.7332   -0.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4972    3.1194   -3.9346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3948    1.9871   -2.9085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5696    3.7316   -2.6634 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7580    4.5843   -2.9099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6620    5.0377   -1.4770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8050    5.2554   -1.2472 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9733    4.5379    0.9638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7613    4.7081    0.7422 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3632    3.3272   -2.7088 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6805    3.1997    0.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1566    4.1861   -1.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4982    2.0744   -1.1031 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760    2.2000   -2.6567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7800    0.5426   -0.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3944   -0.0635   -1.7623 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5382    0.7970   -2.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
 13 14  1  0
 14  9  2  0
  9 10  1  0
 10 11  2  0
 25 26  1  0
 15 16  1  0
 22 20  1  0
 20 19  1  0
 15 13  1  0
 22 47  1  6
 12 21  1  0
 19 17  1  0
 16 17  1  0
 21 20  1  0
  9  7  1  0
 12 13  2  0
  7  8  2  0
 15 26  1  6
  7  6  1  0
 22 23  1  0
  6  5  1  0
 22 15  1  0
  5  3  1  0
  3  2  1  0
 24 25  1  0
  3  4  2  0
 24 23  1  0
 17 18  1  0
 12 11  1  0
  2  1  1  0
 24 50  1  0
 24 51  1  0
 25 52  1  0
 25 53  1  0
 26 54  1  0
 23 48  1  0
 23 49  1  0
 21 45  1  0
 21 46  1  0
 20 44  1  1
 14 35  1  0
 10 34  1  0
 16 36  1  0
 16 37  1  0
 19 42  1  0
 19 43  1  0
 17 38  1  1
  6 32  1  0
  6 33  1  0
  5 30  1  0
  5 31  1  0
 18 39  1  0
 18 40  1  0
 18 41  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₁H₂₈N₂O₃

Average Mass

356.4660 Da

Monoisotopic Mass

356.20999 Da

IUPAC Name

methyl 4-[(1R,9S,10R,16R)-16-methyl-6,14-diazatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2(7),3,5-trien-4-yl]-4-oxobutanoate

Traditional Name

methyl 4-[(1R,9S,10R,16R)-16-methyl-6,14-diazatetracyclo[7.5.3.0^{1,10}.0^{2,7}]heptadeca-2(7),3,5-trien-4-yl]-4-oxobutanoate

CAS Registry Number

Not Available

SMILES

[H]N1C([H])([H])C([H])([H])C([H])([H])[C@]2([H])[C@]3([H])C([H])([H])C4=C(C([H])=C(C([H])=N4)C(=O)C([H])([H])C([H])([H])C(=O)OC([H])([H])[H])[C@]12C([H])([H])[C@]([H])(C([H])([H])[H])C3([H])[H]

InChI Identifier

InChI=1S/C21H28N2O3/c1-13-8-14-10-18-17(21(11-13)16(14)4-3-7-23-21)9-15(12-22-18)19(24)5-6-20(25)26-2/h9,12-14,16,23H,3-8,10-11H2,1-2H3/t13-,14+,16-,21-/m1/s1

InChI Key

AYWQLULMTJAHKZ-YGVKSYSMSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Diphasiastrum complanatum	JEOL database	Ishiuchi, K., et al, Tetrahedron Lett. 50, 4221 (2009)

Chemical Taxonomy

Classification

Not classified

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	2.35	ALOGPS
logP	1.95	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	13.2	ChemAxon
pKa (Strongest Basic)	9.14	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	68.29 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	98.77 m³·mol⁻¹	ChemAxon
Polarizability	39.68 Å³	ChemAxon
Number of Rings	4	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

Not Available

References

General References

Ishiuchi, K., et al. (2009). Ishiuchi, K., et al, Tetrahedron Lett. 50, 4221 (2009). Tetrahedron Lett.

Showing NP-Card for lycopladine G (NP0038342)

MOL for NP0038342 (lycopladine G)

3D MOL for NP0038342 (lycopladine G)

3D SDF for NP0038342 (lycopladine G)

3D-SDF for NP0038342 (lycopladine G)

PDB for NP0038342 (lycopladine G)

3D PDB for NP0038342 (lycopladine G)

SMILES for NP0038342 (lycopladine G)

INCHI for NP0038342 (lycopladine G)

Structure for NP0038342 (lycopladine G)

3D Structure for NP0038342 (lycopladine G)