NP-MRD: Showing NP-Card for Dihydroneochinulin B (NP0011647)

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Record Information

Version

2.0

Created at

2021-01-05 21:16:26 UTC

Updated at

2021-07-15 17:09:31 UTC

NP-MRD ID

NP0011647

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Dihydroneochinulin B

Provided By

NPAtlas

Description

(3S)-3-{[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl}-6-methylidene-3,6-dihydropyrazine-2,5-diol belongs to the class of organic compounds known as 3-alkylindoles. 3-Alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 3-position. Dihydroneochinulin B is found in Aspergillus and Aspergillus effusus. Dihydroneochinulin B was first documented in 2013 (PMID: 23539310). Based on a literature review very few articles have been published on (3S)-3-{[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl}-6-methylidene-3,6-dihydropyrazine-2,5-diol.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242116573D          

 45 47  0  0  0  0            999 V2000
   -3.8887   -1.7880    0.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8251   -1.9943    0.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4646   -1.4423    0.4288 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4588   -2.2808   -0.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3308   -1.7464    1.9304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4067   -0.0021    0.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4844    0.7094   -0.2603 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2136    2.0052   -0.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3641    4.3517   -0.6863 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0244    0.5997   -0.3050 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.7205   -1.5399   -1.4222 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9230   -1.6366   -0.6334 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6999   -2.6845   -0.7519 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2153   -0.5580    0.2607 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3648    0.5671    0.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7112    1.5818    1.0575 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  3  0  0  0
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 17 42  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
M  END

     RDKit          3D

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M  END


  Mrv1652306242116573D          

 45 47  0  0  0  0            999 V2000
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   -2.8251   -1.9943    0.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  3  0  0  0
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M  END
> <DATABASE_ID>
NP0011647

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C([H])=C([H])C(C1=C(C2=C([H])C([H])=C([H])C([H])=C2N1[H])C([H])([H])[C@]1([H])N([H])C(=O)C(=C([H])[H])N([H])C1=O)(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C19H21N3O2/c1-5-19(3,4)16-13(12-8-6-7-9-14(12)21-16)10-15-18(24)20-11(2)17(23)22-15/h5-9,15,21H,1-2,10H2,3-4H3,(H,20,24)(H,22,23)/t15-/m0/s1

> <INCHI_KEY>
KEETUKMQVSFVNW-HNNXBMFYSA-N

> <FORMULA>
C19H21N3O2

> <MOLECULAR_WEIGHT>
323.396

> <EXACT_MASS>
323.163376928

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
35.41165587128534

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3S)-3-{[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl}-6-methylidenepiperazine-2,5-dione

> <ALOGPS_LOGP>
3.04

> <JCHEM_LOGP>
2.2435084539999997

> <ALOGPS_LOGS>
-4.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.452952442716153

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.64580576892118

> <JCHEM_PKA_STRONGEST_BASIC>
-1.0341816707544331

> <JCHEM_POLAR_SURFACE_AREA>
73.99000000000001

> <JCHEM_REFRACTIVITY>
93.90779999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S)-3-{[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl}-6-methylidenepiperazine-2,5-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 45 47  0  0  0  0  0  0  0  0999 V2000
   -3.8887   -1.7880    0.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8251   -1.9943    0.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4646   -1.4423    0.4288 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4588   -2.2808   -0.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3308   -1.7464    1.9304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4067   -0.0021    0.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4844    0.7094   -0.2603 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2136    2.0052   -0.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9483    3.1080   -0.7144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3641    4.3517   -0.6863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0562    4.5146   -0.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3475    3.3912    0.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9081    2.1445    0.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3867    0.8689    0.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0145    0.6704    0.7720 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0244    0.5997   -0.3050 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8951   -0.4111   -1.2862 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7205   -1.5399   -1.4222 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4184   -2.4510   -2.2168 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9230   -1.6366   -0.6334 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6999   -2.6845   -0.7519 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2153   -0.5580    0.2607 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3648    0.5671    0.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7112    1.5818    1.0575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8626   -2.1720    0.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8457   -1.2193    1.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9596   -2.5678   -0.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5168   -2.3009    0.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8101   -3.3561   -0.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4251   -1.9579   -1.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2393   -0.8042    2.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4618   -2.4180    2.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2104   -2.2803    2.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4246    0.3103   -0.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9842    3.0322   -1.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9623    5.2016   -0.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5824    5.5069   -0.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6820    3.4936    0.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3125    1.4291    1.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1065   -0.3002    1.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0100    1.5844   -0.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1159   -0.3029   -1.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4469   -3.4662   -1.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5905   -2.7523   -0.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0834   -0.6375    0.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  3  2  1  6
  3  4  1  0
  3  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  3
 20 22  1  0
 22 23  1  0
 23 24  2  0
 14  6  2  0
 23 16  1  0
 13  8  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  4 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  5 33  1  0
  7 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 12 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  6
 17 42  1  0
 21 43  1  0
 21 44  1  0
 22 45  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -3.889  -1.788   0.806  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.825  -1.994   0.042  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.465  -1.442   0.429  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.459  -2.281  -0.292  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.331  -1.746   1.930  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.407  -0.002   0.176  0.00  0.00           C+0
HETATM    7  N   UNK     0      -2.484   0.709  -0.260  0.00  0.00           N+0
HETATM    8  C   UNK     0      -2.214   2.005  -0.340  0.00  0.00           C+0
HETATM    9  C   UNK     0      -2.948   3.108  -0.714  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.364   4.352  -0.686  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.056   4.515  -0.290  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.348   3.391   0.079  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.908   2.144   0.059  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.387   0.869   0.387  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.014   0.670   0.772  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.024   0.600  -0.305  0.00  0.00           C+0
HETATM   17  N   UNK     0       1.895  -0.411  -1.286  0.00  0.00           N+0
HETATM   18  C   UNK     0       2.720  -1.540  -1.422  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.418  -2.451  -2.217  0.00  0.00           O+0
HETATM   20  C   UNK     0       3.923  -1.637  -0.633  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.700  -2.684  -0.752  0.00  0.00           C+0
HETATM   22  N   UNK     0       4.215  -0.558   0.261  0.00  0.00           N+0
HETATM   23  C   UNK     0       3.365   0.567   0.375  0.00  0.00           C+0
HETATM   24  O   UNK     0       3.711   1.582   1.058  0.00  0.00           O+0
HETATM   25  H   UNK     0      -4.863  -2.172   0.549  0.00  0.00           H+0
HETATM   26  H   UNK     0      -3.846  -1.219   1.739  0.00  0.00           H+0
HETATM   27  H   UNK     0      -2.960  -2.568  -0.865  0.00  0.00           H+0
HETATM   28  H   UNK     0       0.517  -2.301   0.214  0.00  0.00           H+0
HETATM   29  H   UNK     0      -0.810  -3.356  -0.356  0.00  0.00           H+0
HETATM   30  H   UNK     0      -0.425  -1.958  -1.347  0.00  0.00           H+0
HETATM   31  H   UNK     0      -1.239  -0.804   2.516  0.00  0.00           H+0
HETATM   32  H   UNK     0      -0.462  -2.418   2.099  0.00  0.00           H+0
HETATM   33  H   UNK     0      -2.210  -2.280   2.330  0.00  0.00           H+0
HETATM   34  H   UNK     0      -3.425   0.310  -0.509  0.00  0.00           H+0
HETATM   35  H   UNK     0      -3.984   3.032  -1.037  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.962   5.202  -0.986  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.582   5.507  -0.265  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.682   3.494   0.395  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.313   1.429   1.573  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.107  -0.300   1.364  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.010   1.584  -0.897  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.116  -0.303  -1.983  0.00  0.00           H+0
HETATM   43  H   UNK     0       4.447  -3.466  -1.429  0.00  0.00           H+0
HETATM   44  H   UNK     0       5.590  -2.752  -0.166  0.00  0.00           H+0
HETATM   45  H   UNK     0       5.083  -0.638   0.827  0.00  0.00           H+0
CONECT    1    2   25   26                                                  
CONECT    2    1    3   27                                                  
CONECT    3    2    4    5    6                                             
CONECT    4    3   28   29   30                                             
CONECT    5    3   31   32   33                                             
CONECT    6    3    7   14                                                  
CONECT    7    6    8   34                                                  
CONECT    8    7    9   13                                                  
CONECT    9    8   10   35                                                  
CONECT   10    9   11   36                                                  
CONECT   11   10   12   37                                                  
CONECT   12   11   13   38                                                  
CONECT   13   12   14    8                                                  
CONECT   14   13   15    6                                                  
CONECT   15   14   16   39   40                                             
CONECT   16   15   17   23   41                                             
CONECT   17   16   18   42                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20   43   44                                                  
CONECT   22   20   23   45                                                  
CONECT   23   22   24   16                                                  
CONECT   24   23                                                            
CONECT   25    1                                                            
CONECT   26    1                                                            
CONECT   27    2                                                            
CONECT   28    4                                                            
CONECT   29    4                                                            
CONECT   30    4                                                            
CONECT   31    5                                                            
CONECT   32    5                                                            
CONECT   33    5                                                            
CONECT   34    7                                                            
CONECT   35    9                                                            
CONECT   36   10                                                            
CONECT   37   11                                                            
CONECT   38   12                                                            
CONECT   39   15                                                            
CONECT   40   15                                                            
CONECT   41   16                                                            
CONECT   42   17                                                            
CONECT   43   21                                                            
CONECT   44   21                                                            
CONECT   45   22                                                            
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
   -3.8887   -1.7880    0.8062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8251   -1.9943    0.0421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4646   -1.4423    0.4288 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4588   -2.2808   -0.2917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3308   -1.7464    1.9304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4067   -0.0021    0.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4844    0.7094   -0.2603 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2136    2.0052   -0.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9483    3.1080   -0.7144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3641    4.3517   -0.6863 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0562    4.5146   -0.2899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3475    3.3912    0.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9081    2.1445    0.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3867    0.8689    0.3866 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0145    0.6704    0.7720 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0244    0.5997   -0.3050 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8951   -0.4111   -1.2862 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7205   -1.5399   -1.4222 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4184   -2.4510   -2.2168 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9230   -1.6366   -0.6334 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6999   -2.6845   -0.7519 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2153   -0.5580    0.2607 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3648    0.5671    0.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7112    1.5818    1.0575 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8626   -2.1720    0.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8457   -1.2193    1.7387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9596   -2.5678   -0.8646 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5168   -2.3009    0.2140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8101   -3.3561   -0.3562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4251   -1.9579   -1.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2393   -0.8042    2.5163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4618   -2.4180    2.0988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2104   -2.2803    2.3298 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4246    0.3103   -0.5094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9842    3.0322   -1.0366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9623    5.2016   -0.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5824    5.5069   -0.2649 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6820    3.4936    0.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3125    1.4291    1.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1065   -0.3002    1.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0100    1.5844   -0.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1159   -0.3029   -1.9826 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4469   -3.4662   -1.4291 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5905   -2.7523   -0.1656 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0834   -0.6375    0.8273 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  3  2  1  6
  3  4  1  0
  3  5  1  0
  3  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 18 20  1  0
 20 21  2  3
 20 22  1  0
 22 23  1  0
 23 24  2  0
 14  6  2  0
 23 16  1  0
 13  8  1  0
  1 25  1  0
  1 26  1  0
  2 27  1  0
  4 28  1  0
  4 29  1  0
  4 30  1  0
  5 31  1  0
  5 32  1  0
  5 33  1  0
  7 34  1  0
  9 35  1  0
 10 36  1  0
 11 37  1  0
 12 38  1  0
 15 39  1  0
 15 40  1  0
 16 41  1  6
 17 42  1  0
 21 43  1  0
 21 44  1  0
 22 45  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₁₉H₂₁N₃O₂

Average Mass

323.3960 Da

Monoisotopic Mass

323.16338 Da

IUPAC Name

(3S)-3-{[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl}-6-methylidenepiperazine-2,5-dione

Traditional Name

(3S)-3-{[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl}-6-methylidenepiperazine-2,5-dione

CAS Registry Number

Not Available

SMILES

CC(C)(C=C)C1=C(C[C@@H]2NC(=O)C(=C)NC2=O)C2=CC=CC=C2N1

InChI Identifier

InChI=1S/C19H21N3O2/c1-5-19(3,4)16-13(12-8-6-7-9-14(12)21-16)10-15-18(24)20-11(2)17(23)22-15/h5-9,15,21H,1-2,10H2,3-4H3,(H,20,24)(H,22,23)/t15-/m0/s1

InChI Key

KEETUKMQVSFVNW-HNNXBMFYSA-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
Aspergillus	NPAtlas	23539310
Aspergillus effusus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 3-alkylindoles. 3-Alkylindoles are compounds containing an indole moiety that carries an alkyl chain at the 3-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indoles

Direct Parent

3-alkylindoles

Alternative Parents

Substituents

3-alkylindole
Substituted pyrrole
Benzenoid
Pyrrole
Heteroaromatic compound
Cyclic carboximidic acid
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Azacycle
Hydrocarbon derivative
Organopnictogen compound
Organic oxygen compound
Organic nitrogen compound
Organonitrogen compound
Organooxygen 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	3.04	ALOGPS
logP	2.24	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	11.65	ChemAxon
pKa (Strongest Basic)	-1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	73.99 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	93.91 m³·mol⁻¹	ChemAxon
Polarizability	35.41 Å³	ChemAxon
Number of Rings	3	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

NPAtlas ID

NPA019706

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

30771002

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139588581

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Gao H, Zhu T, Li D, Gu Q, Liu W: Prenylated indole diketopiperazine alkaloids from a mangrove rhizosphere soil derived fungus Aspergillus effuses H1-1. Arch Pharm Res. 2013 Aug;36(8):952-6. doi: 10.1007/s12272-013-0107-5. Epub 2013 Mar 29. [PubMed:23539310 ]

Showing NP-Card for Dihydroneochinulin B (NP0011647)

MOL for NP0011647 (Dihydroneochinulin B)

3D MOL for NP0011647 (Dihydroneochinulin B)

3D SDF for NP0011647 (Dihydroneochinulin B)

3D-SDF for NP0011647 (Dihydroneochinulin B)

PDB for NP0011647 (Dihydroneochinulin B)

3D PDB for NP0011647 (Dihydroneochinulin B)

SMILES for NP0011647 (Dihydroneochinulin B)

INCHI for NP0011647 (Dihydroneochinulin B)

Structure for NP0011647 (Dihydroneochinulin B)

3D Structure for NP0011647 (Dihydroneochinulin B)