NP-MRD: Showing NP-Card for Demethoxyfumitremorgin C (NP0023192)

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Record Information

Version

2.0

Created at

2021-01-06 08:18:24 UTC

Updated at

2021-07-15 17:41:05 UTC

NP-MRD ID

NP0023192

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Demethoxyfumitremorgin C

Provided By

NPAtlas

Description

Demethoxyfumitremorgin C is found in Aspergillus and Aspergillus fumigatus. Demethoxyfumitremorgin C was first documented in 1996 (PMID: 8698635). Based on a literature review a small amount of articles have been published on demethoxyfumitremorgin C (PMID: 8698634).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242105403D          

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     RDKit          3D

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  Mrv1652306242105403D          

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 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26  5  1  0  0  0  0
 14  6  2  0  0  0  0
 26 16  1  0  0  0  0
 13  8  1  0  0  0  0
 23 19  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
  3 30  1  0  0  0  0
  3 31  1  0  0  0  0
  3 32  1  0  0  0  0
  4 33  1  0  0  0  0
  5 34  1  1  0  0  0
  7 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  1  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 49  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0023192

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N1C2=C([H])C([H])=C([H])C([H])=C2C2=C1[C@]([H])(C([H])=C(C([H])([H])[H])C([H])([H])[H])N1C(=O)[C@@]3([H])N(C(=O)[C@]1([H])C2([H])[H])C([H])([H])C([H])([H])C3([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C21H23N3O2/c1-12(2)10-17-19-14(13-6-3-4-7-15(13)22-19)11-18-20(25)23-9-5-8-16(23)21(26)24(17)18/h3-4,6-7,10,16-18,22H,5,8-9,11H2,1-2H3/t16-,17-,18-/m0/s1

> <INCHI_KEY>
LQXCSIKDOISJTI-BZSNNMDCSA-N

> <FORMULA>
C21H23N3O2

> <MOLECULAR_WEIGHT>
349.434

> <EXACT_MASS>
349.179026993

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
39.53216624264256

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,12S,15S)-12-(2-methylprop-1-en-1-yl)-10,13,19-triazapentacyclo[11.7.0.0^{3,11}.0^{4,9}.0^{15,19}]icosa-3(11),4,6,8-tetraene-14,20-dione

> <ALOGPS_LOGP>
2.16

> <JCHEM_LOGP>
2.270633594

> <ALOGPS_LOGS>
-2.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.79053622422078

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.183670647725453

> <JCHEM_PKA_STRONGEST_BASIC>
-3.670354685124544

> <JCHEM_POLAR_SURFACE_AREA>
56.410000000000004

> <JCHEM_REFRACTIVITY>
100.10659999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.59e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,12S,15S)-12-(2-methylprop-1-en-1-yl)-10,13,19-triazapentacyclo[11.7.0.0^{3,11}.0^{4,9}.0^{15,19}]icosa-3(11),4,6,8-tetraene-14,20-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 49 53  0  0  0  0  0  0  0  0999 V2000
   -0.7803    4.4151   -1.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6628    3.3145   -0.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4212    3.6387    1.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7607    2.0231   -0.6764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6398    0.9481    0.3067 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7382   -0.0355    0.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0794    0.1298    0.1023 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6880   -1.0644    0.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0024   -1.4678    0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3618   -2.7965    0.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3918   -3.7817    0.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0944   -3.3565    0.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7338   -2.0223    0.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5015   -1.3819    0.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1736   -1.9682    0.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7974   -0.8797    1.1245 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1654   -1.3958    1.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3948   -2.3285    2.0053 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2268   -0.8909    0.4110 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5524   -1.4148    0.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1947   -0.3717   -0.7527 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781    0.1901   -1.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0335    0.3734   -0.2938 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6421    0.5711   -0.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3179    1.0439   -1.8196 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6171    0.2297    0.2266 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3284    5.3312   -0.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1779    4.1257   -2.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8192    4.5595   -1.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2888    3.3866    1.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5182    3.1135    1.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2135    4.7188    1.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    1.8151   -1.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6498    1.4187    1.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5929    1.0276   -0.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8111   -0.7557   -0.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3821   -3.1443    0.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6443   -4.8315    0.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3279   -4.1036    0.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1890   -2.3683   -0.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1944   -2.7827    1.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3971   -0.6125    2.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4788   -2.3494   -0.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1332   -1.6069    1.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9215   -0.8153   -1.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6104    0.4214   -0.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1887    1.1200   -1.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6278   -0.6148   -2.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4106    1.2258    0.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  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  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26  5  1  0
 14  6  2  0
 26 16  1  0
 13  8  1  0
 23 19  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  5 34  1  1
  7 35  1  0
  9 36  1  0
 10 37  1  0
 11 38  1  0
 12 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  1
 20 43  1  0
 20 44  1  0
 21 45  1  0
 21 46  1  0
 22 47  1  0
 22 48  1  0
 23 49  1  1
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      -0.780   4.415  -1.302  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.663   3.314  -0.335  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.421   3.639   1.109  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.761   2.023  -0.676  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.640   0.948   0.307  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.738  -0.036   0.273  0.00  0.00           C+0
HETATM    7  N   UNK     0      -3.079   0.130   0.102  0.00  0.00           N+0
HETATM    8  C   UNK     0      -3.688  -1.064   0.145  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.002  -1.468   0.032  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.362  -2.797   0.117  0.00  0.00           C+0
HETATM   11  C   UNK     0      -4.392  -3.782   0.322  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.094  -3.357   0.432  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.734  -2.022   0.347  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.502  -1.382   0.429  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.174  -1.968   0.638  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.797  -0.880   1.125  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.165  -1.396   1.200  0.00  0.00           C+0
HETATM   18  O   UNK     0       2.395  -2.329   2.005  0.00  0.00           O+0
HETATM   19  N   UNK     0       3.227  -0.891   0.411  0.00  0.00           N+0
HETATM   20  C   UNK     0       4.552  -1.415   0.147  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.195  -0.372  -0.753  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.978   0.190  -1.464  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.034   0.373  -0.294  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.642   0.571  -0.683  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.318   1.044  -1.820  0.00  0.00           O+0
HETATM   26  N   UNK     0       0.617   0.230   0.227  0.00  0.00           N+0
HETATM   27  H   UNK     0      -0.328   5.331  -0.921  0.00  0.00           H+0
HETATM   28  H   UNK     0      -0.178   4.126  -2.212  0.00  0.00           H+0
HETATM   29  H   UNK     0      -1.819   4.559  -1.671  0.00  0.00           H+0
HETATM   30  H   UNK     0      -1.289   3.387   1.744  0.00  0.00           H+0
HETATM   31  H   UNK     0       0.518   3.114   1.447  0.00  0.00           H+0
HETATM   32  H   UNK     0      -0.214   4.719   1.232  0.00  0.00           H+0
HETATM   33  H   UNK     0      -0.936   1.815  -1.727  0.00  0.00           H+0
HETATM   34  H   UNK     0      -0.650   1.419   1.334  0.00  0.00           H+0
HETATM   35  H   UNK     0      -3.593   1.028  -0.043  0.00  0.00           H+0
HETATM   36  H   UNK     0      -5.811  -0.756  -0.130  0.00  0.00           H+0
HETATM   37  H   UNK     0      -6.382  -3.144   0.032  0.00  0.00           H+0
HETATM   38  H   UNK     0      -4.644  -4.832   0.393  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.328  -4.104   0.592  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.189  -2.368  -0.330  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.194  -2.783   1.386  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.397  -0.613   2.149  0.00  0.00           H+0
HETATM   43  H   UNK     0       4.479  -2.349  -0.450  0.00  0.00           H+0
HETATM   44  H   UNK     0       5.133  -1.607   1.061  0.00  0.00           H+0
HETATM   45  H   UNK     0       5.922  -0.815  -1.457  0.00  0.00           H+0
HETATM   46  H   UNK     0       5.610   0.421  -0.126  0.00  0.00           H+0
HETATM   47  H   UNK     0       4.189   1.120  -1.999  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.628  -0.615  -2.156  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.411   1.226   0.291  0.00  0.00           H+0
CONECT    1    2   27   28   29                                             
CONECT    2    1    3    4                                                  
CONECT    3    2   30   31   32                                             
CONECT    4    2    5   33                                                  
CONECT    5    4    6   26   34                                             
CONECT    6    5    7   14                                                  
CONECT    7    6    8   35                                                  
CONECT    8    7    9   13                                                  
CONECT    9    8   10   36                                                  
CONECT   10    9   11   37                                                  
CONECT   11   10   12   38                                                  
CONECT   12   11   13   39                                                  
CONECT   13   12   14    8                                                  
CONECT   14   13   15    6                                                  
CONECT   15   14   16   40   41                                             
CONECT   16   15   17   26   42                                             
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   23                                                  
CONECT   20   19   21   43   44                                             
CONECT   21   20   22   45   46                                             
CONECT   22   21   23   47   48                                             
CONECT   23   22   24   19   49                                             
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24    5   16                                                  
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    3                                                            
CONECT   31    3                                                            
CONECT   32    3                                                            
CONECT   33    4                                                            
CONECT   34    5                                                            
CONECT   35    7                                                            
CONECT   36    9                                                            
CONECT   37   10                                                            
CONECT   38   11                                                            
CONECT   39   12                                                            
CONECT   40   15                                                            
CONECT   41   15                                                            
CONECT   42   16                                                            
CONECT   43   20                                                            
CONECT   44   20                                                            
CONECT   45   21                                                            
CONECT   46   21                                                            
CONECT   47   22                                                            
CONECT   48   22                                                            
CONECT   49   23                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  106    0
END

RDKit          3D

49 53  0  0  0  0  0  0  0  0999 V2000
   -0.7803    4.4151   -1.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6628    3.3145   -0.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4212    3.6387    1.1089 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7607    2.0231   -0.6764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6398    0.9481    0.3067 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7382   -0.0355    0.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0794    0.1298    0.1023 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6880   -1.0644    0.1454 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0024   -1.4678    0.0317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3618   -2.7965    0.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3918   -3.7817    0.3224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0944   -3.3565    0.4320 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7338   -2.0223    0.3468 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5015   -1.3819    0.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1736   -1.9682    0.6378 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7974   -0.8797    1.1245 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1654   -1.3958    1.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3948   -2.3285    2.0053 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2268   -0.8909    0.4110 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5524   -1.4148    0.1472 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1947   -0.3717   -0.7527 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781    0.1901   -1.4637 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0335    0.3734   -0.2938 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6421    0.5711   -0.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3179    1.0439   -1.8196 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6171    0.2297    0.2266 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3284    5.3312   -0.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1779    4.1257   -2.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8192    4.5595   -1.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2888    3.3866    1.7445 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5182    3.1135    1.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2135    4.7188    1.2321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355    1.8151   -1.7269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6498    1.4187    1.3340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5929    1.0276   -0.0425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8111   -0.7557   -0.1295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3821   -3.1443    0.0316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6443   -4.8315    0.3930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3279   -4.1036    0.5917 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1890   -2.3683   -0.3295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1944   -2.7827    1.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3971   -0.6125    2.1487 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4788   -2.3494   -0.4501 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1332   -1.6069    1.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9215   -0.8153   -1.4570 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6104    0.4214   -0.1264 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1887    1.1200   -1.9988 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6278   -0.6148   -2.1563 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4106    1.2258    0.2908 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  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  2  0
 17 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 24 26  1  0
 26  5  1  0
 14  6  2  0
 26 16  1  0
 13  8  1  0
 23 19  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  5 34  1  1
  7 35  1  0
  9 36  1  0
 10 37  1  0
 11 38  1  0
 12 39  1  0
 15 40  1  0
 15 41  1  0
 16 42  1  1
 20 43  1  0
 20 44  1  0
 21 45  1  0
 21 46  1  0
 22 47  1  0
 22 48  1  0
 23 49  1  1
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₁H₂₃N₃O₂

Average Mass

349.4340 Da

Monoisotopic Mass

349.17903 Da

IUPAC Name

(1S,12S,15S)-12-(2-methylprop-1-en-1-yl)-10,13,19-triazapentacyclo[11.7.0.0^{3,11}.0^{4,9}.0^{15,19}]icosa-3(11),4,6,8-tetraene-14,20-dione

Traditional Name

(1S,12S,15S)-12-(2-methylprop-1-en-1-yl)-10,13,19-triazapentacyclo[11.7.0.0^{3,11}.0^{4,9}.0^{15,19}]icosa-3(11),4,6,8-tetraene-14,20-dione

CAS Registry Number

Not Available

SMILES

CC(C)=C[C@@H]1N2[C@@H](CC3=C1NC1=CC=CC=C31)C(=O)N1CCC[C@H]1C2=O

InChI Identifier

InChI=1S/C21H23N3O2/c1-12(2)10-17-19-14(13-6-3-4-7-15(13)22-19)11-18-20(25)23-9-5-8-16(23)21(26)24(17)18/h3-4,6-7,10,16-18,22H,5,8-9,11H2,1-2H3/t16-,17-,18-/m0/s1

InChI Key

LQXCSIKDOISJTI-BZSNNMDCSA-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	8698635
Aspergillus fumigatus	LOTUS Database	35616633

Species Where Detected

Species Name	Source	Reference
Aspergillus fumigatus BM 939	KNApSAcK Database	22123792

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	2.16	ALOGPS
logP	2.27	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	15.18	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	56.41 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	100.11 m³·mol⁻¹	ChemAxon
Polarizability	39.53 Å³	ChemAxon
Number of Rings	5	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

NPA014999

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00016232

Chemspider ID

8513355

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10337896

PDB ID

Not Available

ChEBI ID

72767

Good Scents ID

Not Available

References

General References

Cui CB, Kakeya H, Osada H: Novel mammalian cell cycle inhibitors, tryprostatins A, B and other diketopiperazines produced by Aspergillus fumigatus. II. Physico-chemical properties and structures. J Antibiot (Tokyo). 1996 Jun;49(6):534-40. doi: 10.7164/antibiotics.49.534. [PubMed:8698635 ]
Cui CB, Kakeya H, Okada G, Onose R, Osada H: Novel mammalian cell cycle inhibitors, tryprostatins A, B and other diketopiperazines produced by Aspergillus fumigatus. I. Taxonomy, fermentation, isolation and biological properties. J Antibiot (Tokyo). 1996 Jun;49(6):527-33. doi: 10.7164/antibiotics.49.527. [PubMed:8698634 ]

Showing NP-Card for Demethoxyfumitremorgin C (NP0023192)

MOL for NP0023192 (Demethoxyfumitremorgin C)

3D MOL for NP0023192 (Demethoxyfumitremorgin C)

3D SDF for NP0023192 (Demethoxyfumitremorgin C)

3D-SDF for NP0023192 (Demethoxyfumitremorgin C)

PDB for NP0023192 (Demethoxyfumitremorgin C)

3D PDB for NP0023192 (Demethoxyfumitremorgin C)

SMILES for NP0023192 (Demethoxyfumitremorgin C)

INCHI for NP0023192 (Demethoxyfumitremorgin C)

Structure for NP0023192 (Demethoxyfumitremorgin C)

3D Structure for NP0023192 (Demethoxyfumitremorgin C)