NP-MRD: Showing NP-Card for (-) Palau'amine (NP0039965)

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Record Information

Version

2.0

Created at

2021-06-20 22:14:58 UTC

Updated at

2021-06-30 00:13:35 UTC

NP-MRD ID

NP0039965

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(-) Palau'amine

Provided By

JEOL Database JEOL Logo

Description

(-) Palau'amine is found in Stylissa massa and Stylotella aurantium. (-) Palau'amine was first documented in 1998 (Kinnel, R. B., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100143D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306212100143D          

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    3.8360    1.8699    0.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9403    3.3517    0.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9921   -1.1799   -0.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  4 20  1  0  0  0  0
 14 19  1  0  0  0  0
  6  7  1  0  0  0  0
 13  9  1  0  0  0  0
 26 25  1  0  0  0  0
 20 21  1  0  0  0  0
 21 28  1  0  0  0  0
 28  3  1  0  0  0  0
  3  4  1  0  0  0  0
 25 23  2  0  0  0  0
 19 18  1  6  0  0  0
 23 22  1  0  0  0  0
 14 15  1  0  0  0  0
 21 22  1  6  0  0  0
 15 16  1  0  0  0  0
 18 16  2  0  0  0  0
 21 26  1  0  0  0  0
 16 17  1  0  0  0  0
  9 10  2  0  0  0  0
  7  8  2  0  0  0  0
 10 11  1  0  0  0  0
 26 27  1  0  0  0  0
 11 12  2  0  0  0  0
  3  2  1  0  0  0  0
 12 13  1  0  0  0  0
  4 35  1  6  0  0  0
  6 19  1  0  0  0  0
 20 45  1  1  0  0  0
 28 29  1  0  0  0  0
  9  7  1  0  0  0  0
  2  1  1  0  0  0  0
 13 14  1  0  0  0  0
 23 24  1  0  0  0  0
 26 49  1  1  0  0  0
 22 46  1  0  0  0  0
 14 41  1  1  0  0  0
 10 38  1  0  0  0  0
 11 39  1  0  0  0  0
 12 40  1  0  0  0  0
  5 36  1  0  0  0  0
  5 37  1  0  0  0  0
 28 51  1  6  0  0  0
  3 34  1  1  0  0  0
 15 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 27 50  1  0  0  0  0
  2 32  1  0  0  0  0
  2 33  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0039965

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])N=C(N([H])[H])N([H])[C@@]11[C@@]([H])(Cl)[C@]([H])(C([H])([H])N([H])[H])[C@@]2([H])C([H])([H])N3C(=O)C4=C([H])C([H])=C([H])N4[C@]4([H])N([H])C(=N[C@]34[C@]12[H])N([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C17H22ClN9O2/c18-10-6(4-19)7-5-27-11(28)8-2-1-3-26(8)12-17(27,25-14(20)22-12)9(7)16(10)13(29)23-15(21)24-16/h1-3,6-7,9-10,12-13,29H,4-5,19H2,(H3,20,22,25)(H3,21,23,24)/t6-,7-,9+,10+,12+,13+,16+,17-/m1/s1

> <INCHI_KEY>
VYOQBYCIIJYKJA-VORKOXQSSA-N

> <FORMULA>
C17H22ClN9O2

> <MOLECULAR_WEIGHT>
419.87

> <EXACT_MASS>
419.1584987

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
41.11898931837035

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1'R,4R,5S,5'S,14'S,15'S,16'S,18'S)-2,3'-diamino-15'-(aminomethyl)-16'-chloro-5-hydroxy-3,5-dihydro-2',4',6',12'-tetraazaspiro[imidazole-4,17'-pentacyclo[10.6.0.0^{1,5}.0^{6,10}.0^{14,18}]octadecane]-2',7',9'-trien-11'-one

> <ALOGPS_LOGP>
-1.03

> <JCHEM_LOGP>
-1.6789692173333333

> <ALOGPS_LOGS>
-1.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
3

> <JCHEM_PKA>
17.601926212602663

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.851503588152166

> <JCHEM_PKA_STRONGEST_BASIC>
9.65760702928084

> <JCHEM_POLAR_SURFACE_AREA>
172.30999999999997

> <JCHEM_REFRACTIVITY>
102.07659999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.47e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1'R,4R,5S,5'S,14'S,15'S,16'S,18'S)-2,3'-diamino-15'-(aminomethyl)-16'-chloro-5-hydroxy-3,5-dihydro-2',4',6',12'-tetraazaspiro[imidazole-4,17'-pentacyclo[10.6.0.0^{1,5}.0^{6,10}.0^{14,18}]octadecane]-2',7',9'-trien-11'-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 51 56  0  0  0  0  0  0  0  0999 V2000
    2.5299   -4.4630    0.9406 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2749   -3.3904    0.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7631   -2.0259    0.7504 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3192   -1.7460    0.3825 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1503   -2.2436    1.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8103   -1.1479    1.0878 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0312   -1.1961    1.7170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4763   -2.2279    2.2110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6838    0.0859    1.8487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9123    0.3800    2.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0848    1.7844    2.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9593    2.3220    1.8063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1298    1.2826    1.4631 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8440    1.4093    0.7752 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0042    2.0207   -0.5288 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9644    1.0545   -1.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3285    1.4093   -2.6958 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5920   -0.1399   -1.1071 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2685    0.0140    0.3590 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2334   -0.2158    0.5756 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4211    0.2568   -0.2596 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1362    0.2105   -1.6938 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5198    1.3673   -2.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3981    1.4334   -3.5874 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9825    2.3038   -1.4958 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8649    1.7487   -0.1198 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9446    2.5068    0.6464 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5159   -0.8434    0.0573 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8555   -0.3453    1.1345 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8649   -5.3643    0.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7193   -4.4634    1.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3394   -3.4952    0.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1697   -3.4925   -0.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8667   -1.9558    1.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1470   -2.0313   -0.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3963   -2.3804    2.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2877   -3.1683    0.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5972   -0.3536    2.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9337    2.3409    2.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6885    3.3504    1.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1940    1.9702    1.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5740    2.8445   -0.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3491    0.7038   -3.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4497    2.3729   -2.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4522    0.0260    1.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2749   -0.2341   -2.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7160    2.2678   -4.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1875    0.6136   -4.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8360    1.8699    0.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9403    3.3517    0.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9921   -1.1799   -0.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0
  4  5  1  0
  5  6  1  0
  4 20  1  0
 14 19  1  0
  6  7  1  0
 13  9  1  0
 26 25  1  0
 20 21  1  0
 21 28  1  0
 28  3  1  0
  3  4  1  0
 25 23  2  0
 19 18  1  6
 23 22  1  0
 14 15  1  0
 21 22  1  6
 15 16  1  0
 18 16  2  0
 21 26  1  0
 16 17  1  0
  9 10  2  0
  7  8  2  0
 10 11  1  0
 26 27  1  0
 11 12  2  0
  3  2  1  0
 12 13  1  0
  4 35  1  6
  6 19  1  0
 20 45  1  1
 28 29  1  0
  9  7  1  0
  2  1  1  0
 13 14  1  0
 23 24  1  0
 26 49  1  1
 22 46  1  0
 14 41  1  1
 10 38  1  0
 11 39  1  0
 12 40  1  0
  5 36  1  0
  5 37  1  0
 28 51  1  6
  3 34  1  1
 15 42  1  0
 17 43  1  0
 17 44  1  0
 27 50  1  0
  2 32  1  0
  2 33  1  0
  1 30  1  0
  1 31  1  0
 24 47  1  0
 24 48  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  N   UNK     0       2.530  -4.463   0.941  0.00  0.00           N+0
HETATM    2  C   UNK     0       3.275  -3.390   0.294  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.763  -2.026   0.750  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.319  -1.746   0.383  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.150  -2.244   1.201  0.00  0.00           C+0
HETATM    6  N   UNK     0      -0.810  -1.148   1.088  0.00  0.00           N+0
HETATM    7  C   UNK     0      -2.031  -1.196   1.717  0.00  0.00           C+0
HETATM    8  O   UNK     0      -2.476  -2.228   2.211  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.684   0.086   1.849  0.00  0.00           C+0
HETATM   10  C   UNK     0      -3.912   0.380   2.417  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.085   1.784   2.389  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.959   2.322   1.806  0.00  0.00           C+0
HETATM   13  N   UNK     0      -2.130   1.283   1.463  0.00  0.00           N+0
HETATM   14  C   UNK     0      -0.844   1.409   0.775  0.00  0.00           C+0
HETATM   15  N   UNK     0      -1.004   2.021  -0.529  0.00  0.00           N+0
HETATM   16  C   UNK     0      -0.964   1.054  -1.462  0.00  0.00           C+0
HETATM   17  N   UNK     0      -1.329   1.409  -2.696  0.00  0.00           N+0
HETATM   18  N   UNK     0      -0.592  -0.140  -1.107  0.00  0.00           N+0
HETATM   19  C   UNK     0      -0.269   0.014   0.359  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.233  -0.216   0.576  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.421   0.257  -0.260  0.00  0.00           C+0
HETATM   22  N   UNK     0       2.136   0.211  -1.694  0.00  0.00           N+0
HETATM   23  C   UNK     0       2.520   1.367  -2.260  0.00  0.00           C+0
HETATM   24  N   UNK     0       2.398   1.433  -3.587  0.00  0.00           N+0
HETATM   25  N   UNK     0       2.982   2.304  -1.496  0.00  0.00           N+0
HETATM   26  C   UNK     0       2.865   1.749  -0.120  0.00  0.00           C+0
HETATM   27  O   UNK     0       1.945   2.507   0.646  0.00  0.00           O+0
HETATM   28  C   UNK     0       3.516  -0.843   0.057  0.00  0.00           C+0
HETATM   29 Cl   UNK     0       4.856  -0.345   1.135  0.00  0.00          Cl+0
HETATM   30  H   UNK     0       2.865  -5.364   0.598  0.00  0.00           H+0
HETATM   31  H   UNK     0       2.719  -4.463   1.944  0.00  0.00           H+0
HETATM   32  H   UNK     0       4.339  -3.495   0.530  0.00  0.00           H+0
HETATM   33  H   UNK     0       3.170  -3.493  -0.792  0.00  0.00           H+0
HETATM   34  H   UNK     0       2.867  -1.956   1.843  0.00  0.00           H+0
HETATM   35  H   UNK     0       1.147  -2.031  -0.666  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.396  -2.380   2.260  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.288  -3.168   0.814  0.00  0.00           H+0
HETATM   38  H   UNK     0      -4.597  -0.354   2.825  0.00  0.00           H+0
HETATM   39  H   UNK     0      -4.934   2.341   2.765  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.688   3.350   1.607  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.194   1.970   1.449  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.574   2.845  -0.631  0.00  0.00           H+0
HETATM   43  H   UNK     0      -1.349   0.704  -3.419  0.00  0.00           H+0
HETATM   44  H   UNK     0      -1.450   2.373  -2.965  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.452   0.026   1.630  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.275  -0.234  -2.009  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.716   2.268  -4.060  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.188   0.614  -4.134  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.836   1.870   0.360  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.940   3.352   0.158  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.992  -1.180  -0.871  0.00  0.00           H+0
CONECT    1    2   30   31                                                  
CONECT    2    3    1   32   33                                             
CONECT    3   28    4    2   34                                             
CONECT    4    5   20    3   35                                             
CONECT    5    4    6   36   37                                             
CONECT    6    5    7   19                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9   13   10    7                                                  
CONECT   10    9   11   38                                                  
CONECT   11   10   12   39                                                  
CONECT   12   11   13   40                                                  
CONECT   13    9   12   14                                                  
CONECT   14   19   15   13   41                                             
CONECT   15   14   16   42                                                  
CONECT   16   15   18   17                                                  
CONECT   17   16   43   44                                                  
CONECT   18   19   16                                                       
CONECT   19   20   14   18    6                                             
CONECT   20   19    4   21   45                                             
CONECT   21   20   28   22   26                                             
CONECT   22   23   21   46                                                  
CONECT   23   25   22   24                                                  
CONECT   24   23   47   48                                                  
CONECT   25   26   23                                                       
CONECT   26   25   21   27   49                                             
CONECT   27   26   50                                                       
CONECT   28   21    3   29   51                                             
CONECT   29   28                                                            
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    2                                                            
CONECT   33    2                                                            
CONECT   34    3                                                            
CONECT   35    4                                                            
CONECT   36    5                                                            
CONECT   37    5                                                            
CONECT   38   10                                                            
CONECT   39   11                                                            
CONECT   40   12                                                            
CONECT   41   14                                                            
CONECT   42   15                                                            
CONECT   43   17                                                            
CONECT   44   17                                                            
CONECT   45   20                                                            
CONECT   46   22                                                            
CONECT   47   24                                                            
CONECT   48   24                                                            
CONECT   49   26                                                            
CONECT   50   27                                                            
CONECT   51   28                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  112    0
END

RDKit          3D

51 56  0  0  0  0  0  0  0  0999 V2000
    2.5299   -4.4630    0.9406 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2749   -3.3904    0.2939 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7631   -2.0259    0.7504 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3192   -1.7460    0.3825 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1503   -2.2436    1.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8103   -1.1479    1.0878 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0312   -1.1961    1.7170 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4763   -2.2279    2.2110 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6838    0.0859    1.8487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9123    0.3800    2.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0848    1.7844    2.3889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9593    2.3220    1.8063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1298    1.2826    1.4631 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8440    1.4093    0.7752 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0042    2.0207   -0.5288 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9644    1.0545   -1.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3285    1.4093   -2.6958 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5920   -0.1399   -1.1071 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2685    0.0140    0.3590 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2334   -0.2158    0.5756 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4211    0.2568   -0.2596 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1362    0.2105   -1.6938 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5198    1.3673   -2.2601 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3981    1.4334   -3.5874 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9825    2.3038   -1.4958 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8649    1.7487   -0.1198 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9446    2.5068    0.6464 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5159   -0.8434    0.0573 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8555   -0.3453    1.1345 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8649   -5.3643    0.5981 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7193   -4.4634    1.9436 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3394   -3.4952    0.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1697   -3.4925   -0.7921 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8667   -1.9558    1.8432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1470   -2.0313   -0.6658 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3963   -2.3804    2.2597 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2877   -3.1683    0.8140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5972   -0.3536    2.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9337    2.3409    2.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6885    3.3504    1.6067 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1940    1.9702    1.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5740    2.8445   -0.6314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3491    0.7038   -3.4192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4497    2.3729   -2.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4522    0.0260    1.6299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2749   -0.2341   -2.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7160    2.2678   -4.0600 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1875    0.6136   -4.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8360    1.8699    0.3597 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9403    3.3517    0.1576 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9921   -1.1799   -0.8711 H   0  0  0  0  0  0  0  0  0  0  0  0
 19 20  1  0
  4  5  1  0
  5  6  1  0
  4 20  1  0
 14 19  1  0
  6  7  1  0
 13  9  1  0
 26 25  1  0
 20 21  1  0
 21 28  1  0
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  3  4  1  0
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 19 18  1  6
 23 22  1  0
 14 15  1  0
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 15 16  1  0
 18 16  2  0
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  9 10  2  0
  7  8  2  0
 10 11  1  0
 26 27  1  0
 11 12  2  0
  3  2  1  0
 12 13  1  0
  4 35  1  6
  6 19  1  0
 20 45  1  1
 28 29  1  0
  9  7  1  0
  2  1  1  0
 13 14  1  0
 23 24  1  0
 26 49  1  1
 22 46  1  0
 14 41  1  1
 10 38  1  0
 11 39  1  0
 12 40  1  0
  5 36  1  0
  5 37  1  0
 28 51  1  6
  3 34  1  1
 15 42  1  0
 17 43  1  0
 17 44  1  0
 27 50  1  0
  2 32  1  0
  2 33  1  0
  1 30  1  0
  1 31  1  0
 24 47  1  0
 24 48  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₇H₂₂ClN₉O₂

Average Mass

419.8700 Da

Monoisotopic Mass

419.15850 Da

IUPAC Name

(1'R,4R,5S,5'S,14'S,15'S,16'S,18'S)-2,3'-diamino-15'-(aminomethyl)-16'-chloro-5-hydroxy-3,5-dihydro-2',4',6',12'-tetraazaspiro[imidazole-4,17'-pentacyclo[10.6.0.0^{1,5}.0^{6,10}.0^{14,18}]octadecane]-2',7',9'-trien-11'-one

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]O[C@]1([H])N=C(N([H])[H])N([H])[C@@]11[C@@]([H])(Cl)[C@]([H])(C([H])([H])N([H])[H])[C@@]2([H])C([H])([H])N3C(=O)C4=C([H])C([H])=C([H])N4[C@]4([H])N([H])C(=N[C@]34[C@]12[H])N([H])[H]

InChI Identifier

InChI=1S/C17H22ClN9O2/c18-10-6(4-19)7-5-27-11(28)8-2-1-3-26(8)12-17(27,25-14(20)22-12)9(7)16(10)13(29)23-15(21)24-16/h1-3,6-7,9-10,12-13,29H,4-5,19H2,(H3,20,22,25)(H3,21,23,24)/t6-,7-,9+,10+,12+,13+,16+,17-/m1/s1

InChI Key

VYOQBYCIIJYKJA-VORKOXQSSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, 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
Stylissa massa	LOTUS Database	35616633
Stylotella aurantium	JEOL database	Kinnel, R. B., et al, J. Org. Chem., 63, 3281 (1998)

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	-1	ALOGPS
logP	-1.7	ChemAxon
logS	-1.9	ALOGPS
pKa (Strongest Acidic)	11.85	ChemAxon
pKa (Strongest Basic)	9.66	ChemAxon
Physiological Charge	3	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	172.31 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	102.08 m³·mol⁻¹	ChemAxon
Polarizability	41.12 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

Not Available

References

General References

Kinnel, R. B., et al. (1998). Kinnel, R. B., et al, J. Org. Chem., 63, 3281 (1998). J. Org. Chem..

Showing NP-Card for (-) Palau'amine (NP0039965)

MOL for NP0039965 ((-) Palau'amine)

3D MOL for NP0039965 ((-) Palau'amine)

3D SDF for NP0039965 ((-) Palau'amine)

3D-SDF for NP0039965 ((-) Palau'amine)

PDB for NP0039965 ((-) Palau'amine)

3D PDB for NP0039965 ((-) Palau'amine)

SMILES for NP0039965 ((-) Palau'amine)

INCHI for NP0039965 ((-) Palau'amine)

Structure for NP0039965 ((-) Palau'amine)

3D Structure for NP0039965 ((-) Palau'amine)