NP-MRD: Showing NP-Card for flustramine F (NP0034809)

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Record Information

Version

2.0

Created at

2021-06-20 18:25:57 UTC

Updated at

2021-06-30 00:05:26 UTC

NP-MRD ID

NP0034809

Secondary Accession Numbers

None

Natural Product Identification

Common Name

flustramine F

Provided By

JEOL Database JEOL Logo

Description

Flustramine F belongs to the class of organic compounds known as pyrroloindoles. Pyrroloindoles are compounds containing a pyrroloindole moiety, which is a tricyclic heterocycle which consists of a pyrrole ring fused to an indole. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Indole is a bicyclic compound consisting of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring. flustramine F is found in Flustra foliacea. flustramine F was first documented in 2009 (Rochfort, S. J., et al.). Based on a literature review very few articles have been published on Flustramine F.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202120253D          

 45 47  0  0  0  0            999 V2000
   -4.9200    0.7579   -2.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3229   -2.4034   -2.8526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2007   -1.6383   -0.6565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8223   -0.8899   -1.3638 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8170   -0.5597   -2.4838 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.6911    1.2672   -0.9612 N   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2482    2.4046   -1.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7603    0.3829   -0.4432 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306202120253D          

 45 47  0  0  0  0            999 V2000
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   -3.9066   -0.0358   -2.6148 C   0  0  0  0  0  0  0  0  0  0  0  0
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 14 42  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0034809

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C([H])=C([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]12C3=C([H])C([H])=C(Br)C([H])=C3N(C(=O)C([H])([H])[H])[C@@]1([H])N(C([H])([H])[H])C([H])([H])C2([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C18H23BrN2O/c1-6-17(3,4)18-9-10-20(5)16(18)21(12(2)22)15-11-13(19)7-8-14(15)18/h6-8,11,16H,1,9-10H2,2-5H3/t16-,18-/m1/s1

> <INCHI_KEY>
FDLDLVGSFPJRLS-SJLPKXTDSA-N

> <FORMULA>
C18H23BrN2O

> <MOLECULAR_WEIGHT>
363.299

> <EXACT_MASS>
362.099376

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
35.93292960610734

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(3aR,8aR)-6-bromo-1-methyl-3a-(2-methylbut-3-en-2-yl)-1H,2H,3H,3aH,8H,8aH-pyrrolo[2,3-b]indol-8-yl]ethan-1-one

> <ALOGPS_LOGP>
3.64

> <JCHEM_LOGP>
3.6698423296666673

> <ALOGPS_LOGS>
-3.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.1813299308190475

> <JCHEM_POLAR_SURFACE_AREA>
23.55

> <JCHEM_REFRACTIVITY>
93.13390000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.41e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-[(3aR,8aR)-6-bromo-1-methyl-3a-(2-methylbut-3-en-2-yl)-2H,3H,8aH-pyrrolo[2,3-b]indol-8-yl]ethanone

> <JCHEM_VEBER_RULE>
1

$$$$

     RDKit          3D

 45 47  0  0  0  0  0  0  0  0999 V2000
   -4.9200    0.7579   -2.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9066   -0.0358   -2.6148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2979   -1.2245   -1.8496 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3229   -2.4034   -2.8526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2007   -1.6383   -0.6565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8223   -0.8899   -1.3638 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8170   -0.5597   -2.4838 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1408    0.4324   -1.8392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6911    1.2672   -0.9612 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2482    2.4046   -1.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7603    0.3829   -0.4432 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3801   -0.0654    0.9101 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4147    0.7000    2.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8079    2.1492    1.9039 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1592    0.2808    3.1939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0216   -1.4275    0.8548 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5095   -2.2265    1.8675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1681   -3.5453    1.5667 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5411   -4.6608    2.9209 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3267   -4.0547    0.2737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8480   -3.2462   -0.7373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2165   -1.9383   -0.4329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2634    1.5570   -2.8912 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4426    0.6455   -1.2951 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4732    0.1701   -3.5947 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0863   -3.3569   -2.3725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6190   -2.2560   -3.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3200   -2.5239   -3.2957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8525   -2.5641   -0.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2304   -1.8280   -0.9841 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2380   -0.8683    0.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2979   -0.0798   -3.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2823   -1.4356   -2.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8858   -0.0957   -1.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6994    1.0105   -2.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4415    3.0572   -2.0464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8480    2.1087   -2.5603 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8767    3.0164   -1.0380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7149    0.9103   -0.3601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7676    2.2418    1.3911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0294    2.6940    1.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9154    2.6040    2.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3533   -1.8441    2.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0425   -5.0794    0.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9498   -3.6472   -1.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  9  1  0
  9  8  1  0
  8  7  1  0
  7  6  1  0
 18 17  1  0
 18 19  1  0
 17 16  2  0
 12 13  1  0
 16 12  1  0
  9 10  1  0
 12 11  1  0
 11 39  1  1
  6 22  1  0
  6  3  1  6
  6 11  1  0
  3  2  1  6
 20 18  2  0
  3  4  1  0
 22 21  2  0
  3  5  1  0
 21 20  1  0
  2  1  2  3
 22 16  1  0
 13 14  1  0
 13 15  2  0
 20 44  1  0
 17 43  1  0
 21 45  1  0
  8 34  1  0
  8 35  1  0
  7 32  1  0
  7 33  1  0
 10 36  1  0
 10 37  1  0
 10 38  1  0
  2 25  1  0
  4 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  5 31  1  0
  1 23  1  0
  1 24  1  0
 14 40  1  0
 14 41  1  0
 14 42  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      -4.920   0.758  -2.239  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.907  -0.036  -2.615  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.298  -1.224  -1.850  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.323  -2.403  -2.853  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.201  -1.638  -0.657  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.822  -0.890  -1.364  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.817  -0.560  -2.484  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.141   0.432  -1.839  0.00  0.00           C+0
HETATM    9  N   UNK     0      -0.691   1.267  -0.961  0.00  0.00           N+0
HETATM   10  C   UNK     0      -1.248   2.405  -1.694  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.760   0.383  -0.443  0.00  0.00           C+0
HETATM   12  N   UNK     0      -1.380  -0.065   0.910  0.00  0.00           N+0
HETATM   13  C   UNK     0      -1.415   0.700   2.063  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.808   2.149   1.904  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.159   0.281   3.194  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.022  -1.428   0.855  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.509  -2.227   1.867  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.168  -3.545   1.567  0.00  0.00           C+0
HETATM   19 Br   UNK     0       0.541  -4.661   2.921  0.00  0.00          Br+0
HETATM   20  C   UNK     0      -0.327  -4.055   0.274  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.848  -3.246  -0.737  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.216  -1.938  -0.433  0.00  0.00           C+0
HETATM   23  H   UNK     0      -5.263   1.557  -2.891  0.00  0.00           H+0
HETATM   24  H   UNK     0      -5.443   0.646  -1.295  0.00  0.00           H+0
HETATM   25  H   UNK     0      -3.473   0.170  -3.595  0.00  0.00           H+0
HETATM   26  H   UNK     0      -3.086  -3.357  -2.373  0.00  0.00           H+0
HETATM   27  H   UNK     0      -2.619  -2.256  -3.679  0.00  0.00           H+0
HETATM   28  H   UNK     0      -4.320  -2.524  -3.296  0.00  0.00           H+0
HETATM   29  H   UNK     0      -3.853  -2.564  -0.186  0.00  0.00           H+0
HETATM   30  H   UNK     0      -5.230  -1.828  -0.984  0.00  0.00           H+0
HETATM   31  H   UNK     0      -4.238  -0.868   0.121  0.00  0.00           H+0
HETATM   32  H   UNK     0      -1.298  -0.080  -3.341  0.00  0.00           H+0
HETATM   33  H   UNK     0      -0.282  -1.436  -2.866  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.886  -0.096  -1.232  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.699   1.010  -2.584  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.442   3.057  -2.046  0.00  0.00           H+0
HETATM   37  H   UNK     0      -1.848   2.109  -2.560  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.877   3.016  -1.038  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.715   0.910  -0.360  0.00  0.00           H+0
HETATM   40  H   UNK     0      -2.768   2.242   1.391  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.029   2.694   1.366  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.915   2.604   2.894  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.353  -1.844   2.870  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.043  -5.079   0.048  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.950  -3.647  -1.740  0.00  0.00           H+0
CONECT    1    2   23   24                                                  
CONECT    2    3    1   25                                                  
CONECT    3    6    2    4    5                                             
CONECT    4    3   26   27   28                                             
CONECT    5    3   29   30   31                                             
CONECT    6    7   22    3   11                                             
CONECT    7    8    6   32   33                                             
CONECT    8    9    7   34   35                                             
CONECT    9   11    8   10                                                  
CONECT   10    9   36   37   38                                             
CONECT   11    9   12   39    6                                             
CONECT   12   13   16   11                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13   40   41   42                                             
CONECT   15   13                                                            
CONECT   16   17   12   22                                                  
CONECT   17   18   16   43                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   44                                                  
CONECT   21   22   20   45                                                  
CONECT   22    6   21   16                                                  
CONECT   23    1                                                            
CONECT   24    1                                                            
CONECT   25    2                                                            
CONECT   26    4                                                            
CONECT   27    4                                                            
CONECT   28    4                                                            
CONECT   29    5                                                            
CONECT   30    5                                                            
CONECT   31    5                                                            
CONECT   32    7                                                            
CONECT   33    7                                                            
CONECT   34    8                                                            
CONECT   35    8                                                            
CONECT   36   10                                                            
CONECT   37   10                                                            
CONECT   38   10                                                            
CONECT   39   11                                                            
CONECT   40   14                                                            
CONECT   41   14                                                            
CONECT   42   14                                                            
CONECT   43   17                                                            
CONECT   44   20                                                            
CONECT   45   21                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   94    0
END

RDKit          3D

45 47  0  0  0  0  0  0  0  0999 V2000
   -4.9200    0.7579   -2.2392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9066   -0.0358   -2.6148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2979   -1.2245   -1.8496 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -4.2007   -1.6383   -0.6565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8223   -0.8899   -1.3638 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8170   -0.5597   -2.4838 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1408    0.4324   -1.8392 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6911    1.2672   -0.9612 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2482    2.4046   -1.6941 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7603    0.3829   -0.4432 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3801   -0.0654    0.9101 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8525   -2.5641   -0.1858 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.2380   -0.8683    0.1213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2979   -0.0798   -3.3414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2823   -1.4356   -2.8660 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8858   -0.0957   -1.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6994    1.0105   -2.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0294    2.6940    1.3659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9154    2.6040    2.8940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3533   -1.8441    2.8699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0425   -5.0794    0.0476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9498   -3.6472   -1.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  9  1  0
  9  8  1  0
  8  7  1  0
  7  6  1  0
 18 17  1  0
 18 19  1  0
 17 16  2  0
 12 13  1  0
 16 12  1  0
  9 10  1  0
 12 11  1  0
 11 39  1  1
  6 22  1  0
  6  3  1  6
  6 11  1  0
  3  2  1  6
 20 18  2  0
  3  4  1  0
 22 21  2  0
  3  5  1  0
 21 20  1  0
  2  1  2  3
 22 16  1  0
 13 14  1  0
 13 15  2  0
 20 44  1  0
 17 43  1  0
 21 45  1  0
  8 34  1  0
  8 35  1  0
  7 32  1  0
  7 33  1  0
 10 36  1  0
 10 37  1  0
 10 38  1  0
  2 25  1  0
  4 26  1  0
  4 27  1  0
  4 28  1  0
  5 29  1  0
  5 30  1  0
  5 31  1  0
  1 23  1  0
  1 24  1  0
 14 40  1  0
 14 41  1  0
 14 42  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₁₈H₂₃BrN₂O

Average Mass

363.2990 Da

Monoisotopic Mass

362.09938 Da

IUPAC Name

1-[(3aR,8aR)-6-bromo-1-methyl-3a-(2-methylbut-3-en-2-yl)-1H,2H,3H,3aH,8H,8aH-pyrrolo[2,3-b]indol-8-yl]ethan-1-one

Traditional Name

1-[(3aR,8aR)-6-bromo-1-methyl-3a-(2-methylbut-3-en-2-yl)-2H,3H,8aH-pyrrolo[2,3-b]indol-8-yl]ethanone

CAS Registry Number

Not Available

SMILES

[H]C([H])=C([H])C(C([H])([H])[H])(C([H])([H])[H])[C@]12C3=C([H])C([H])=C(Br)C([H])=C3N(C(=O)C([H])([H])[H])[C@@]1([H])N(C([H])([H])[H])C([H])([H])C2([H])[H]

InChI Identifier

InChI=1S/C18H23BrN2O/c1-6-17(3,4)18-9-10-20(5)16(18)21(12(2)22)15-11-13(19)7-8-14(15)18/h6-8,11,16H,1,9-10H2,2-5H3/t16-,18-/m1/s1

InChI Key

FDLDLVGSFPJRLS-SJLPKXTDSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, 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
Flustra foliacea	JEOL database	Rochfort, S. J., et al, J. Nat. Prod. 72, 1773 (2009)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrroloindoles. Pyrroloindoles are compounds containing a pyrroloindole moiety, which is a tricyclic heterocycle which consists of a pyrrole ring fused to an indole. Pyrrole is 5-membered ring consisting of four carbon atoms and one nitrogen atom. Indole is a bicyclic compound consisting of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Pyrroloindoles

Direct Parent

Pyrroloindoles

Alternative Parents

Substituents

Pyrroloindole
Indole
Aryl bromide
Aryl halide
N-alkylpyrrolidine
Benzenoid
Pyrrole
Pyrrolidine
Tertiary carboxylic acid amide
Acetamide
Amino acid or derivatives
Carboxamide group
Tertiary amine
Carboxylic acid derivative
Azacycle
Hydrocarbon derivative
Amine
Organooxygen compound
Organonitrogen compound
Organobromide
Organohalogen compound
Organic oxide
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	3.64	ALOGPS
logP	3.67	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Basic)	6.18	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	23.55 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	93.13 m³·mol⁻¹	ChemAxon
Polarizability	35.93 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

24657207

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44557710

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Rochfort, S. J., et al. (2009). Rochfort, S. J., et al, J. Nat. Prod. 72, 1773 (2009). J. Nat. Prod..

Showing NP-Card for flustramine F (NP0034809)

MOL for NP0034809 (flustramine F)

3D MOL for NP0034809 (flustramine F)

3D SDF for NP0034809 (flustramine F)

3D-SDF for NP0034809 (flustramine F)

PDB for NP0034809 (flustramine F)

3D PDB for NP0034809 (flustramine F)

SMILES for NP0034809 (flustramine F)

INCHI for NP0034809 (flustramine F)

Structure for NP0034809 (flustramine F)

3D Structure for NP0034809 (flustramine F)