NP-MRD: Showing NP-Card for Oxepinamide A (NP0003297)

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Record Information

Version

2.0

Created at

2020-12-09 00:32:51 UTC

Updated at

2021-07-15 16:46:03 UTC

NP-MRD ID

NP0003297

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Oxepinamide A

Provided By

NPAtlas

Description

(4R,7R)-4-(butan-2-yl)-4,6-dihydroxy-12-methoxy-7-methyl-15-oxa-2,5,8-triazatricyclo[8.5.0.0³,⁸]Pentadeca-1(10),2,5,11,13-pentaen-9-one belongs to the class of organic compounds known as pyrimidones. Pyrimidones are compounds that contain a pyrimidine ring, which bears a ketone. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. Oxepinamide A is found in Acremonium sp. Based on a literature review very few articles have been published on (4R,7R)-4-(butan-2-yl)-4,6-dihydroxy-12-methoxy-7-methyl-15-oxa-2,5,8-triazatricyclo[8.5.0.0³,⁸]Pentadeca-1(10),2,5,11,13-pentaen-9-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242117463D          

 46 48  0  0  0  0            999 V2000
   -3.0176   -2.5550    0.9671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7473   -2.0756   -0.4238 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.5808    0.0123    1.5931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8817    1.6418    0.0295 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9157    2.3003   -0.7348 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306242117463D          

 46 48  0  0  0  0            999 V2000
   -3.0176   -2.5550    0.9671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7473   -2.0756   -0.4238 C   0  0  2  0  0  0  0  0  0  0  0  0
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  4 33  1  0  0  0  0
  4 34  1  0  0  0  0
  6 35  1  0  0  0  0
  7 36  1  0  0  0  0
 10 37  1  6  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
 11 40  1  0  0  0  0
 19 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0003297

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1(N([H])C(=O)[C@]([H])(N2C(=O)C3=C(OC([H])=C([H])C(OC([H])([H])[H])=C3[H])N=C12)C([H])([H])[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C17H21N3O5/c1-5-9(2)17(23)16-18-14-12(8-11(24-4)6-7-25-14)15(22)20(16)10(3)13(21)19-17/h6-10,23H,5H2,1-4H3,(H,19,21)/t9-,10-,17-/m1/s1

> <INCHI_KEY>
LNZVLFKJDOYTAA-VEJWXMCGSA-N

> <FORMULA>
C17H21N3O5

> <MOLECULAR_WEIGHT>
347.371

> <EXACT_MASS>
347.148120788

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
35.88622805829542

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4R,7R)-4-[(2R)-butan-2-yl]-4-hydroxy-12-methoxy-7-methyl-15-oxa-2,5,8-triazatricyclo[8.5.0.0^{3,8}]pentadeca-1(10),2,11,13-tetraene-6,9-dione

> <ALOGPS_LOGP>
1.06

> <JCHEM_LOGP>
0.780386481333333

> <ALOGPS_LOGS>
-2.84

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.224534703642721

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.22896470507216

> <JCHEM_PKA_STRONGEST_BASIC>
-2.916481102678537

> <JCHEM_POLAR_SURFACE_AREA>
100.46000000000001

> <JCHEM_REFRACTIVITY>
100.3832

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R,7R)-4-[(2R)-butan-2-yl]-4-hydroxy-12-methoxy-7-methyl-15-oxa-2,5,8-triazatricyclo[8.5.0.0^{3,8}]pentadeca-1(10),2,11,13-tetraene-6,9-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 46 48  0  0  0  0  0  0  0  0999 V2000
   -3.0176   -2.5550    0.9671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7473   -2.0756   -0.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0686   -0.6260   -0.6262 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5568   -0.4560   -0.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3013    0.3149    0.2518 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5808    0.0123    1.5931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8817    1.6418    0.0295 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1080    2.8095   -0.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5692    3.9812    0.1313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6887    2.7007   -0.4489 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0728    3.7307    0.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1394    1.3958   -0.2666 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8571    0.3061    0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2005   -0.8499    0.1895 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1118   -1.0160    0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8538    0.0913   -0.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2141    1.2993   -0.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9157    2.3003   -0.7348 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3057    0.1498   -0.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2076   -0.8114   -0.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5323   -0.5120   -0.6620 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5382   -0.4648    0.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9582   -2.1988   -0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8274   -2.8412    0.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5408   -2.3181    0.2383 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8741   -2.0177    1.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1823   -3.6525    1.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1460   -2.3658    1.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4640   -2.6386   -1.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7541   -2.3904   -0.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9268   -0.3233   -1.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0727   -1.4171   -0.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7193   -0.1372    0.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0176    0.2754   -1.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3787    0.8434    2.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9276    1.7545   -0.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5158    3.0073   -1.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8067    4.2939   -0.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6386    4.5149    0.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5583    3.2477    1.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6844    1.1152   -0.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3305    0.2816    1.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4904   -0.2063   -0.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6749   -1.4633    0.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8247   -2.8401   -0.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8861   -3.8908    0.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  1
  5  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 16 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  2  0
 24 25  1  0
 13  5  1  0
 25 15  1  0
 17 12  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  6
  4 32  1  0
  4 33  1  0
  4 34  1  0
  6 35  1  0
  7 36  1  0
 10 37  1  6
 11 38  1  0
 11 39  1  0
 11 40  1  0
 19 41  1  0
 22 42  1  0
 22 43  1  0
 22 44  1  0
 23 45  1  0
 24 46  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      -3.018  -2.555   0.967  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.747  -2.076  -0.424  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.069  -0.626  -0.626  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.557  -0.456  -0.325  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.301   0.315   0.252  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.581   0.012   1.593  0.00  0.00           O+0
HETATM    7  N   UNK     0      -2.882   1.642   0.030  0.00  0.00           N+0
HETATM    8  C   UNK     0      -2.108   2.809  -0.078  0.00  0.00           C+0
HETATM    9  O   UNK     0      -2.569   3.981   0.131  0.00  0.00           O+0
HETATM   10  C   UNK     0      -0.689   2.701  -0.449  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.073   3.731   0.389  0.00  0.00           C+0
HETATM   12  N   UNK     0      -0.139   1.396  -0.267  0.00  0.00           N+0
HETATM   13  C   UNK     0      -0.857   0.306   0.051  0.00  0.00           C+0
HETATM   14  N   UNK     0      -0.201  -0.850   0.190  0.00  0.00           N+0
HETATM   15  C   UNK     0       1.112  -1.016   0.039  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.854   0.091  -0.286  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.214   1.299  -0.437  0.00  0.00           C+0
HETATM   18  O   UNK     0       1.916   2.300  -0.735  0.00  0.00           O+0
HETATM   19  C   UNK     0       3.306   0.150  -0.501  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.208  -0.811  -0.410  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.532  -0.512  -0.662  0.00  0.00           O+0
HETATM   22  C   UNK     0       6.538  -0.465   0.320  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.958  -2.199  -0.064  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.827  -2.841   0.212  0.00  0.00           C+0
HETATM   25  O   UNK     0       1.541  -2.318   0.238  0.00  0.00           O+0
HETATM   26  H   UNK     0      -3.874  -2.018   1.450  0.00  0.00           H+0
HETATM   27  H   UNK     0      -3.182  -3.652   1.005  0.00  0.00           H+0
HETATM   28  H   UNK     0      -2.146  -2.366   1.644  0.00  0.00           H+0
HETATM   29  H   UNK     0      -3.464  -2.639  -1.093  0.00  0.00           H+0
HETATM   30  H   UNK     0      -1.754  -2.390  -0.729  0.00  0.00           H+0
HETATM   31  H   UNK     0      -2.927  -0.323  -1.679  0.00  0.00           H+0
HETATM   32  H   UNK     0      -5.073  -1.417  -0.529  0.00  0.00           H+0
HETATM   33  H   UNK     0      -4.719  -0.137   0.721  0.00  0.00           H+0
HETATM   34  H   UNK     0      -5.018   0.275  -1.050  0.00  0.00           H+0
HETATM   35  H   UNK     0      -2.379   0.843   2.102  0.00  0.00           H+0
HETATM   36  H   UNK     0      -3.928   1.755  -0.058  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.516   3.007  -1.522  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.807   4.294  -0.228  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.639   4.515   0.771  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.558   3.248   1.267  0.00  0.00           H+0
HETATM   41  H   UNK     0       3.684   1.115  -0.771  0.00  0.00           H+0
HETATM   42  H   UNK     0       6.330   0.282   1.102  0.00  0.00           H+0
HETATM   43  H   UNK     0       7.490  -0.206  -0.187  0.00  0.00           H+0
HETATM   44  H   UNK     0       6.675  -1.463   0.790  0.00  0.00           H+0
HETATM   45  H   UNK     0       4.825  -2.840  -0.015  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.886  -3.891   0.447  0.00  0.00           H+0
CONECT    1    2   26   27   28                                             
CONECT    2    1    3   29   30                                             
CONECT    3    2    4    5   31                                             
CONECT    4    3   32   33   34                                             
CONECT    5    3    6    7   13                                             
CONECT    6    5   35                                                       
CONECT    7    5    8   36                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12   37                                             
CONECT   11   10   38   39   40                                             
CONECT   12   10   13   17                                                  
CONECT   13   12   14    5                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   25                                                  
CONECT   16   15   17   19                                                  
CONECT   17   16   18   12                                                  
CONECT   18   17                                                            
CONECT   19   16   20   41                                                  
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21   42   43   44                                             
CONECT   23   20   24   45                                                  
CONECT   24   23   25   46                                                  
CONECT   25   24   15                                                       
CONECT   26    1                                                            
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    2                                                            
CONECT   30    2                                                            
CONECT   31    3                                                            
CONECT   32    4                                                            
CONECT   33    4                                                            
CONECT   34    4                                                            
CONECT   35    6                                                            
CONECT   36    7                                                            
CONECT   37   10                                                            
CONECT   38   11                                                            
CONECT   39   11                                                            
CONECT   40   11                                                            
CONECT   41   19                                                            
CONECT   42   22                                                            
CONECT   43   22                                                            
CONECT   44   22                                                            
CONECT   45   23                                                            
CONECT   46   24                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   96    0
END

RDKit          3D

46 48  0  0  0  0  0  0  0  0999 V2000
   -3.0176   -2.5550    0.9671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7473   -2.0756   -0.4238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0686   -0.6260   -0.6262 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.5568   -0.4560   -0.3249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3013    0.3149    0.2518 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5808    0.0123    1.5931 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8817    1.6418    0.0295 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1080    2.8095   -0.0776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5692    3.9812    0.1313 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6887    2.7007   -0.4489 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0728    3.7307    0.3887 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1394    1.3958   -0.2666 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8571    0.3061    0.0510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2005   -0.8499    0.1895 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1118   -1.0160    0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8538    0.0913   -0.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2141    1.2993   -0.4370 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9157    2.3003   -0.7348 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3057    0.1498   -0.5010 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2076   -0.8114   -0.4103 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5323   -0.5120   -0.6620 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5382   -0.4648    0.3197 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9582   -2.1988   -0.0635 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8274   -2.8412    0.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5408   -2.3181    0.2383 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1823   -3.6525    1.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1460   -2.3658    1.6441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4640   -2.6386   -1.0930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7541   -2.3904   -0.7285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9268   -0.3233   -1.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0727   -1.4171   -0.5294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7193   -0.1372    0.7207 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0176    0.2754   -1.0498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3787    0.8434    2.1017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9276    1.7545   -0.0584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5158    3.0073   -1.5216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8067    4.2939   -0.2279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6386    4.5149    0.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5583    3.2477    1.2668 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6844    1.1152   -0.7709 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3305    0.2816    1.1019 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4904   -0.2063   -0.1871 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6749   -1.4633    0.7897 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8247   -2.8401   -0.0146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8861   -3.8908    0.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  3  5  1  0
  5  6  1  1
  5  7  1  0
  7  8  1  0
  8  9  2  0
  8 10  1  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 16 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  2  0
 24 25  1  0
 13  5  1  0
 25 15  1  0
 17 12  1  0
  1 26  1  0
  1 27  1  0
  1 28  1  0
  2 29  1  0
  2 30  1  0
  3 31  1  6
  4 32  1  0
  4 33  1  0
  4 34  1  0
  6 35  1  0
  7 36  1  0
 10 37  1  6
 11 38  1  0
 11 39  1  0
 11 40  1  0
 19 41  1  0
 22 42  1  0
 22 43  1  0
 22 44  1  0
 23 45  1  0
 24 46  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₁₇H₂₁N₃O₅

Average Mass

347.3710 Da

Monoisotopic Mass

347.14812 Da

IUPAC Name

(4R,7R)-4-[(2R)-butan-2-yl]-4-hydroxy-12-methoxy-7-methyl-15-oxa-2,5,8-triazatricyclo[8.5.0.0^{3,8}]pentadeca-1(10),2,11,13-tetraene-6,9-dione

Traditional Name

(4R,7R)-4-[(2R)-butan-2-yl]-4-hydroxy-12-methoxy-7-methyl-15-oxa-2,5,8-triazatricyclo[8.5.0.0^{3,8}]pentadeca-1(10),2,11,13-tetraene-6,9-dione

CAS Registry Number

Not Available

SMILES

CCC(C)[C@]1(O)NC(=O)[C@@H](C)N2C(=O)C3=C(OC=CC(OC)=C3)N=C12

InChI Identifier

InChI=1S/C17H21N3O5/c1-5-9(2)17(23)16-18-14-12(8-11(24-4)6-7-25-14)15(22)20(16)10(3)13(21)19-17/h6-10,23H,5H2,1-4H3,(H,19,21)/t9?,10-,17-/m1/s1

InChI Key

LNZVLFKJDOYTAA-VEJWXMCGSA-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
Acremonium sp.	NPAtlas	10840958

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrimidones. Pyrimidones are compounds that contain a pyrimidine ring, which bears a ketone. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazines

Sub Class

Pyrimidines and pyrimidine derivatives

Direct Parent

Pyrimidones

Alternative Parents

Substituents

Pyrimidone
Vinylogous ester
Heteroaromatic compound
Carboxamide group
Lactam
Secondary carboxylic acid amide
Oxacycle
Azacycle
Carboxylic acid derivative
Alkanolamine
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Organooxygen compound
Organonitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organic oxide
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	1.06	ALOGPS
logP	0.78	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	10.23	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	100.46 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	100.38 m³·mol⁻¹	ChemAxon
Polarizability	35.89 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

NPA010445

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9966608

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11791934

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Oxepinamide A (NP0003297)

MOL for NP0003297 (Oxepinamide A)

3D MOL for NP0003297 (Oxepinamide A)

3D SDF for NP0003297 (Oxepinamide A)

3D-SDF for NP0003297 (Oxepinamide A)

PDB for NP0003297 (Oxepinamide A)

3D PDB for NP0003297 (Oxepinamide A)

SMILES for NP0003297 (Oxepinamide A)

INCHI for NP0003297 (Oxepinamide A)

Structure for NP0003297 (Oxepinamide A)

3D Structure for NP0003297 (Oxepinamide A)