NP-MRD: Showing NP-Card for Taichunamide A (NP0014971)

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Record Information

Version

2.0

Created at

2021-01-06 00:07:13 UTC

Updated at

2021-07-15 17:18:41 UTC

NP-MRD ID

NP0014971

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Taichunamide A

Provided By

NPAtlas

Description

Taichunamide A belongs to the class of organic compounds known as 2,2-dimethyl-1-benzopyrans. These are organic compounds containing a 1-benzopyran moiety that carries two methyl groups at the 2-position. Taichunamide A is found in Aspergillus taichungensis. Based on a literature review very few articles have been published on Taichunamide A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242117123D          

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M  END

     RDKit          3D

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  Mrv1652306242117123D          

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  2  1  1  6  0  0  0
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 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  0  0  0  0
 15 16  1  0  0  0  0
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 31 32  2  0  0  0  0
  7 33  1  0  0  0  0
 33  2  1  0  0  0  0
 11  6  2  0  0  0  0
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 30 60  1  0  0  0  0
 30 61  1  0  0  0  0
 30 62  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0014971

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N1C2=C3C([H])=C([H])C(OC3=C([H])C([H])=C2[C@@]11C(=O)C(C([H])([H])[H])(C([H])([H])[H])[C@@]2([H])C([H])([H])[C@]34N(C(=O)[C@]2(N([H])C3=O)C1([H])[H])C([H])([H])C([H])([H])C4([H])[H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H29N3O4/c1-22(2)10-8-14-16(33-22)7-6-15-18(14)27-25(15)13-26-17(23(3,4)19(25)30)12-24(20(31)28-26)9-5-11-29(24)21(26)32/h6-8,10,17,27H,5,9,11-13H2,1-4H3,(H,28,31)/t17-,24+,25+,26+/m1/s1

> <INCHI_KEY>
DHHBXKKLCQRTLJ-XRNKBYASSA-N

> <FORMULA>
C26H29N3O4

> <MOLECULAR_WEIGHT>
447.535

> <EXACT_MASS>
447.215806426

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
49.33887175258031

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1'S,2S,3'R,8'S)-4',4',6,6-tetramethyl-1,6-dihydro-10',15'-diazaspiro[chromeno[5,6-b]azete-2,6'-tetracyclo[6.5.2.0^{1,10}.0^{3,8}]pentadecane]-5',9',14'-trione

> <ALOGPS_LOGP>
3.28

> <JCHEM_LOGP>
2.294011471

> <ALOGPS_LOGS>
-3.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.690816859301648

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.608735558786586

> <JCHEM_PKA_STRONGEST_BASIC>
0.1918247660803285

> <JCHEM_POLAR_SURFACE_AREA>
87.74

> <JCHEM_REFRACTIVITY>
123.61739999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.80e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1'S,2S,3'R,8'S)-4',4',6,6-tetramethyl-1H-10',15'-diazaspiro[chromeno[5,6-b]azete-2,6'-tetracyclo[6.5.2.0^{1,10}.0^{3,8}]pentadecane]-5',9',14'-trione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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 33  2  1  0
 11  6  2  0
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 30 61  1  0
 30 62  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       7.347   0.590  -1.076  0.00  0.00           C+0
HETATM    2  C   UNK     0       6.442   0.506   0.144  0.00  0.00           C+0
HETATM    3  C   UNK     0       7.297   0.480   1.421  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.633   1.727   0.232  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.326   1.691   0.191  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.634   0.427   0.054  0.00  0.00           C+0
HETATM    7  C   UNK     0       4.336  -0.744  -0.033  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.628  -1.918  -0.162  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.254  -1.924  -0.202  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.516  -0.724  -0.114  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.227   0.427   0.013  0.00  0.00           C+0
HETATM   12  N   UNK     0       1.032   1.181   0.047  0.00  0.00           N+0
HETATM   13  C   UNK     0       0.264   0.007  -0.085  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.557  -0.010  -1.352  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.978   0.187  -0.994  0.00  0.00           C+0
HETATM   16  N   UNK     0      -2.218   1.306  -0.087  0.00  0.00           N+0
HETATM   17  C   UNK     0      -3.598   1.407   0.336  0.00  0.00           C+0
HETATM   18  O   UNK     0      -3.977   2.200   1.204  0.00  0.00           O+0
HETATM   19  C   UNK     0      -4.486   0.445  -0.398  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.928   0.669  -0.203  0.00  0.00           C+0
HETATM   21  C   UNK     0      -6.268   1.707  -1.250  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.433   1.182  -2.430  0.00  0.00           C+0
HETATM   23  N   UNK     0      -4.216   0.706  -1.806  0.00  0.00           N+0
HETATM   24  C   UNK     0      -2.870   0.436  -2.187  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.458   0.405  -3.353  0.00  0.00           O+0
HETATM   26  C   UNK     0      -4.000  -0.929   0.001  0.00  0.00           C+0
HETATM   27  C   UNK     0      -2.539  -1.052  -0.280  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.688  -1.375   0.908  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.047  -2.759   0.748  0.00  0.00           C+0
HETATM   30  C   UNK     0      -2.446  -1.401   2.203  0.00  0.00           C+0
HETATM   31  C   UNK     0      -0.564  -0.396   1.077  0.00  0.00           C+0
HETATM   32  O   UNK     0      -0.286   0.102   2.156  0.00  0.00           O+0
HETATM   33  O   UNK     0       5.714  -0.688   0.013  0.00  0.00           O+0
HETATM   34  H   UNK     0       8.317   1.033  -0.794  0.00  0.00           H+0
HETATM   35  H   UNK     0       6.901   1.206  -1.883  0.00  0.00           H+0
HETATM   36  H   UNK     0       7.569  -0.411  -1.501  0.00  0.00           H+0
HETATM   37  H   UNK     0       8.086   1.245   1.274  0.00  0.00           H+0
HETATM   38  H   UNK     0       7.758  -0.510   1.561  0.00  0.00           H+0
HETATM   39  H   UNK     0       6.667   0.806   2.250  0.00  0.00           H+0
HETATM   40  H   UNK     0       6.160   2.667   0.334  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.730   2.628   0.259  0.00  0.00           H+0
HETATM   42  H   UNK     0       4.177  -2.865  -0.232  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.676  -2.831  -0.303  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.894   2.232   0.141  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.427  -0.986  -1.819  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.219   0.759  -2.058  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.489   1.962   0.226  0.00  0.00           H+0
HETATM   48  H   UNK     0      -6.472  -0.258  -0.484  0.00  0.00           H+0
HETATM   49  H   UNK     0      -6.210   1.012   0.812  0.00  0.00           H+0
HETATM   50  H   UNK     0      -7.332   1.739  -1.504  0.00  0.00           H+0
HETATM   51  H   UNK     0      -5.832   2.676  -0.957  0.00  0.00           H+0
HETATM   52  H   UNK     0      -5.269   1.957  -3.183  0.00  0.00           H+0
HETATM   53  H   UNK     0      -6.022   0.315  -2.834  0.00  0.00           H+0
HETATM   54  H   UNK     0      -4.618  -1.670  -0.559  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.269  -1.063   1.069  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.424  -1.881  -1.039  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.848  -2.946  -0.329  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.743  -3.553   1.088  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.111  -2.842   1.300  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.144  -2.262   2.276  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.917  -0.439   2.466  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.680  -1.585   3.010  0.00  0.00           H+0
CONECT    1    2   34   35   36                                             
CONECT    2    1    3    4   33                                             
CONECT    3    2   37   38   39                                             
CONECT    4    2    5   40                                                  
CONECT    5    4    6   41                                                  
CONECT    6    5    7   11                                                  
CONECT    7    6    8   33                                                  
CONECT    8    7    9   42                                                  
CONECT    9    8   10   43                                                  
CONECT   10    9   11   13                                                  
CONECT   11   10   12    6                                                  
CONECT   12   11   13   44                                                  
CONECT   13   12   14   31   10                                             
CONECT   14   13   15   45   46                                             
CONECT   15   14   16   24   27                                             
CONECT   16   15   17   47                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   26   23                                             
CONECT   20   19   21   48   49                                             
CONECT   21   20   22   50   51                                             
CONECT   22   21   23   52   53                                             
CONECT   23   22   24   19                                                  
CONECT   24   23   25   15                                                  
CONECT   25   24                                                            
CONECT   26   19   27   54   55                                             
CONECT   27   26   28   15   56                                             
CONECT   28   27   29   30   31                                             
CONECT   29   28   57   58   59                                             
CONECT   30   28   60   61   62                                             
CONECT   31   28   32   13                                                  
CONECT   32   31                                                            
CONECT   33    7    2                                                       
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    3                                                            
CONECT   38    3                                                            
CONECT   39    3                                                            
CONECT   40    4                                                            
CONECT   41    5                                                            
CONECT   42    8                                                            
CONECT   43    9                                                            
CONECT   44   12                                                            
CONECT   45   14                                                            
CONECT   46   14                                                            
CONECT   47   16                                                            
CONECT   48   20                                                            
CONECT   49   20                                                            
CONECT   50   21                                                            
CONECT   51   21                                                            
CONECT   52   22                                                            
CONECT   53   22                                                            
CONECT   54   26                                                            
CONECT   55   26                                                            
CONECT   56   27                                                            
CONECT   57   29                                                            
CONECT   58   29                                                            
CONECT   59   29                                                            
CONECT   60   30                                                            
CONECT   61   30                                                            
CONECT   62   30                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  136    0
END

RDKit          3D

62 68  0  0  0  0  0  0  0  0999 V2000
    7.3469    0.5903   -1.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4416    0.5063    0.1437 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.2969    0.4796    1.4208 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6328    1.7269    0.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3256    1.6908    0.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6340    0.4274    0.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3363   -0.7441   -0.0329 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6280   -1.9181   -0.1615 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2542   -1.9239   -0.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5163   -0.7241   -0.1138 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2271    0.4266    0.0128 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0321    1.1813    0.0472 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2638    0.0065   -0.0846 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.5573   -0.0100   -1.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9783    0.1866   -0.9943 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2177    1.3055   -0.0874 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5980    1.4065    0.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9774    2.1999    1.2037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4860    0.4449   -0.3982 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.9275    0.6690   -0.2033 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2679    1.7068   -1.2505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4326    1.1823   -2.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2164    0.7058   -1.8061 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8701    0.4359   -2.1873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4579    0.4045   -3.3533 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0003   -0.9292    0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5393   -1.0517   -0.2801 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6885   -1.3751    0.9079 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0472   -2.7587    0.7478 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4456   -1.4011    2.2026 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5639   -0.3961    1.0774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2862    0.1020    2.1565 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7137   -0.6878    0.0127 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3172    1.0332   -0.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9007    1.2062   -1.8826 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5689   -0.4114   -1.5006 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0864    1.2449    1.2735 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7582   -0.5105    1.5605 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6668    0.8055    2.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1599    2.6674    0.3339 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7302    2.6279    0.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1767   -2.8654   -0.2324 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6763   -2.8312   -0.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8936    2.2321    0.1406 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4271   -0.9862   -1.8189 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2189    0.7590   -2.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4894    1.9624    0.2264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4721   -0.2582   -0.4837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2102    1.0117    0.8122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3323    1.7390   -1.5039 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8318    2.6763   -0.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2688    1.9568   -3.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0221    0.3153   -2.8343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6180   -1.6695   -0.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2687   -1.0632    1.0686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4235   -1.8807   -1.0394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8484   -2.9463   -0.3285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7429   -3.5531    1.0878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1109   -2.8416    1.2995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1439   -2.2618    2.2765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9168   -0.4390    2.4663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6802   -1.5850    3.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6
  2  3  1  0
  2  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 15 14  1  0
 15 16  1  0
 16 17  1  0
 17 18  2  0
 17 19  1  0
 19 20  1  6
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  2  0
 19 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  6
 28 30  1  0
 28 31  1  0
 31 32  2  0
  7 33  1  0
 33  2  1  0
 11  6  2  0
 13 31  1  1
 13 10  1  0
 15 24  1  6
 27 15  1  0
 23 19  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  3 37  1  0
  3 38  1  0
  3 39  1  0
  4 40  1  0
  5 41  1  0
  8 42  1  0
  9 43  1  0
 12 44  1  0
 14 45  1  0
 14 46  1  0
 16 47  1  0
 20 48  1  0
 20 49  1  0
 21 50  1  0
 21 51  1  0
 22 52  1  0
 22 53  1  0
 26 54  1  0
 26 55  1  0
 27 56  1  6
 29 57  1  0
 29 58  1  0
 29 59  1  0
 30 60  1  0
 30 61  1  0
 30 62  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₆H₂₉N₃O₄

Average Mass

447.5350 Da

Monoisotopic Mass

447.21581 Da

IUPAC Name

(1'S,2S,3'R,8'S)-4',4',6,6-tetramethyl-1,6-dihydro-10',15'-diazaspiro[chromeno[5,6-b]azete-2,6'-tetracyclo[6.5.2.0^{1,10}.0^{3,8}]pentadecane]-5',9',14'-trione

Traditional Name

(1'S,2S,3'R,8'S)-4',4',6,6-tetramethyl-1H-10',15'-diazaspiro[chromeno[5,6-b]azete-2,6'-tetracyclo[6.5.2.0^{1,10}.0^{3,8}]pentadecane]-5',9',14'-trione

CAS Registry Number

Not Available

SMILES

CC1(C)OC2=CC=C3C(N[C@@]33C[C@@]45NC(=O)[C@]6(CCCN6C4=O)C[C@@H]5C(C)(C)C3=O)=C2C=C1

InChI Identifier

InChI=1S/C26H29N3O4/c1-22(2)10-8-14-16(33-22)7-6-15-18(14)27-25(15)13-26-17(23(3,4)19(25)30)12-24(20(31)28-26)9-5-11-29(24)21(26)32/h6-8,10,17,27H,5,9,11-13H2,1-4H3,(H,28,31)/t17-,24+,25+,26+/m1/s1

InChI Key

DHHBXKKLCQRTLJ-XRNKBYASSA-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 taichungensis	NPAtlas	26644336

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 2,2-dimethyl-1-benzopyrans. These are organic compounds containing a 1-benzopyran moiety that carries two methyl groups at the 2-position.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

2,2-dimethyl-1-benzopyrans

Alternative Parents

Substituents

2,2-dimethyl-1-benzopyran
Isoquinolone
Alpha-amino acid or derivatives
Indolizidine
Aralkylamine
Tetrahydropyridine
Secondary aliphatic/aromatic amine
Piperidinone
Delta-lactam
Alkyl aryl ether
Benzenoid
Piperidine
Cyclic carboximidic acid
Tertiary carboxylic acid amide
Pyrrolidine
Lactam
Ketone
Carboxamide group
Amino acid or derivatives
Oxacycle
Azacycle
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Secondary amine
Ether
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
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	3.28	ALOGPS
logP	2.29	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	10.61	ChemAxon
pKa (Strongest Basic)	0.19	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	87.74 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	123.62 m³·mol⁻¹	ChemAxon
Polarizability	49.34 Å³	ChemAxon
Number of Rings	7	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

NPA010823

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

44210699

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139586097

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Taichunamide A (NP0014971)

MOL for NP0014971 (Taichunamide A)

3D MOL for NP0014971 (Taichunamide A)

3D SDF for NP0014971 (Taichunamide A)

3D-SDF for NP0014971 (Taichunamide A)

PDB for NP0014971 (Taichunamide A)

3D PDB for NP0014971 (Taichunamide A)

SMILES for NP0014971 (Taichunamide A)

INCHI for NP0014971 (Taichunamide A)

Structure for NP0014971 (Taichunamide A)

3D Structure for NP0014971 (Taichunamide A)