NP-MRD: Showing NP-Card for oxepinamide G (NP0040959)

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Record Information

Version

2.0

Created at

2021-06-20 22:59:23 UTC

Updated at

2021-06-30 00:15:12 UTC

NP-MRD ID

NP0040959

Secondary Accession Numbers

None

Natural Product Identification

Common Name

oxepinamide G

Provided By

JEOL Database JEOL Logo

Description

oxepinamide G is found in Aspergillus puniceus and Aspergillus puniceus F02Z-1744. oxepinamide G was first documented in 2011 (Lu, X.-H., et al.). Based on a literature review very few articles have been published on (7S,10R)-7-benzyl-6-hydroxy-10-methoxy-4-(propan-2-yl)-15-oxa-2,5,8-triazatricyclo[8.5.0.0³,⁸]Pentadeca-1,3,5,11,13-pentaen-9-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306212100593D          

 52 55  0  0  0  0            999 V2000
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    0.6390   -2.3790    0.7777 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1376   -3.6496   -1.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2380   -3.3940   -0.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5708   -2.2142   -0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9637   -0.9630   -0.2753 O   0  0  0  0  0  0  0  0  0  0  0  0
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  4  5  2  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306212100593D          

 52 55  0  0  0  0            999 V2000
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   -0.9765    2.6601   -4.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6692   -0.5654   -2.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9998    1.1100   -1.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0873    0.1905   -0.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2069    1.2352    1.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2940    3.3364    2.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0007    5.5182    1.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6336    5.5912   -0.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5515    3.5012   -1.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  2  0  0  0  0
 27 19  1  0  0  0  0
  7  6  2  0  0  0  0
  5  6  1  0  0  0  0
 11 12  2  0  0  0  0
 17 18  2  0  0  0  0
 12 16  1  0  0  0  0
 28 29  2  0  0  0  0
 16 17  1  0  0  0  0
 19 20  1  0  0  0  0
 17 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
  3 28  1  0  0  0  0
 22 23  1  0  0  0  0
  3  9  1  0  0  0  0
 23 24  2  0  0  0  0
  9 10  2  0  0  0  0
 24 25  1  0  0  0  0
  9  8  1  0  0  0  0
 25 26  2  0  0  0  0
 26 21  1  0  0  0  0
 10 11  1  0  0  0  0
  3  2  1  1  0  0  0
  3  4  1  0  0  0  0
 12 13  1  0  0  0  0
 27 28  1  0  0  0  0
 13 14  1  0  0  0  0
  8  7  1  0  0  0  0
 13 15  1  0  0  0  0
 27 11  1  0  0  0  0
  2  1  1  0  0  0  0
 16 44  1  0  0  0  0
 19 45  1  6  0  0  0
  4 33  1  0  0  0  0
  7 36  1  0  0  0  0
  5 34  1  0  0  0  0
  6 35  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 49  1  0  0  0  0
 24 50  1  0  0  0  0
 25 51  1  0  0  0  0
 26 52  1  0  0  0  0
 13 37  1  1  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0040959

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N1C(=O)[C@@]([H])(N2C(=O)[C@@]3(OC([H])([H])[H])C([H])=C([H])C([H])=C([H])OC3=NC2=C1C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H23N3O4/c1-14(2)17-18-24-20-22(28-3,11-7-8-12-29-20)21(27)25(18)16(19(26)23-17)13-15-9-5-4-6-10-15/h4-12,14,16H,13H2,1-3H3,(H,23,26)/t16-,22+/m0/s1

> <INCHI_KEY>
AKXOXVJHRIGMAC-KSFYIVLOSA-N

> <FORMULA>
C22H23N3O4

> <MOLECULAR_WEIGHT>
393.443

> <EXACT_MASS>
393.168856233

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
40.3368531012739

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.15

> <JCHEM_LOGP>
2.5672555453333317

> <ALOGPS_LOGS>
-3.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.260021448953493

> <JCHEM_PKA_STRONGEST_BASIC>
2.3196401817738543

> <JCHEM_POLAR_SURFACE_AREA>
80.23

> <JCHEM_REFRACTIVITY>
119.00389999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.70e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 52 55  0  0  0  0  0  0  0  0999 V2000
    0.3048   -1.4524    1.8004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6390   -2.3790    0.7777 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6586   -1.8319   -0.5433 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9723   -2.9854   -1.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1376   -3.6496   -1.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2380   -3.3940   -0.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5708   -2.2142   -0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9637   -0.9630   -0.2753 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7148   -0.7623   -0.7793 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5239    0.3563   -1.3966 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3177    0.6304   -1.9693 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2330    1.6591   -2.8500 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4200    2.5513   -3.2135 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1511    4.0149   -2.8482 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7986    2.4187   -4.6918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9460    1.9373   -3.5088 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1316    1.3001   -3.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1415    1.5975   -3.9091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1383    0.3235   -2.1000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9773    0.9224   -0.9437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4386    2.2087   -0.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5236    2.1814    0.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0063    3.3681    1.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4030    4.5944    0.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3194    4.6353   -0.3487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8363    3.4493   -0.8718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7979   -0.1323   -1.6707 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7386   -1.3175   -0.9521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7640   -1.9521   -0.6759 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9716   -0.5858    1.7892 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4189   -1.9575    2.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7357   -1.1296    1.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1867   -3.3042   -2.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2599   -4.4831   -2.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8577   -4.2584   -0.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4341   -2.0832    0.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    2.2519   -2.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3292    4.4404   -3.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0409    4.6261   -3.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8973    4.1122   -1.7870 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9924    1.3726   -4.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7087    2.9896   -4.9064 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0107    2.7941   -5.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9765    2.6601   -4.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6692   -0.5654   -2.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9998    1.1100   -1.2991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0873    0.1905   -0.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2069    1.2352    1.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2940    3.3364    2.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0007    5.5182    1.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6336    5.5912   -0.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5515    3.5012   -1.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  2  0
 27 19  1  0
  7  6  2  0
  5  6  1  0
 11 12  2  0
 17 18  2  0
 12 16  1  0
 28 29  2  0
 16 17  1  0
 19 20  1  0
 17 19  1  0
 20 21  1  0
 21 22  2  0
  3 28  1  0
 22 23  1  0
  3  9  1  0
 23 24  2  0
  9 10  2  0
 24 25  1  0
  9  8  1  0
 25 26  2  0
 26 21  1  0
 10 11  1  0
  3  2  1  1
  3  4  1  0
 12 13  1  0
 27 28  1  0
 13 14  1  0
  8  7  1  0
 13 15  1  0
 27 11  1  0
  2  1  1  0
 16 44  1  0
 19 45  1  6
  4 33  1  0
  7 36  1  0
  5 34  1  0
  6 35  1  0
 20 46  1  0
 20 47  1  0
 22 48  1  0
 23 49  1  0
 24 50  1  0
 25 51  1  0
 26 52  1  0
 13 37  1  1
 14 38  1  0
 14 39  1  0
 14 40  1  0
 15 41  1  0
 15 42  1  0
 15 43  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
M  END

HEADER    PROTEIN                                 21-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   21-JUN-21         0                                  
HETATM    1  C   UNK     0       0.305  -1.452   1.800  0.00  0.00           C+0
HETATM    2  O   UNK     0       0.639  -2.379   0.778  0.00  0.00           O+0
HETATM    3  C   UNK     0       0.659  -1.832  -0.543  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.972  -2.985  -1.484  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.138  -3.650  -1.516  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.238  -3.394  -0.623  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.571  -2.214  -0.083  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.964  -0.963  -0.275  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.715  -0.762  -0.779  0.00  0.00           C+0
HETATM   10  N   UNK     0       1.524   0.356  -1.397  0.00  0.00           N+0
HETATM   11  C   UNK     0       0.318   0.630  -1.969  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.233   1.659  -2.850  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.420   2.551  -3.213  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.151   4.015  -2.848  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.799   2.419  -4.692  0.00  0.00           C+0
HETATM   16  N   UNK     0      -0.946   1.937  -3.509  0.00  0.00           N+0
HETATM   17  C   UNK     0      -2.132   1.300  -3.273  0.00  0.00           C+0
HETATM   18  O   UNK     0      -3.142   1.597  -3.909  0.00  0.00           O+0
HETATM   19  C   UNK     0      -2.138   0.324  -2.100  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.977   0.922  -0.944  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.439   2.209  -0.353  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.524   2.181   0.707  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.006   3.368   1.228  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.403   4.594   0.700  0.00  0.00           C+0
HETATM   25  C   UNK     0      -2.319   4.635  -0.349  0.00  0.00           C+0
HETATM   26  C   UNK     0      -2.836   3.449  -0.872  0.00  0.00           C+0
HETATM   27  N   UNK     0      -0.798  -0.132  -1.671  0.00  0.00           N+0
HETATM   28  C   UNK     0      -0.739  -1.317  -0.952  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.764  -1.952  -0.676  0.00  0.00           O+0
HETATM   30  H   UNK     0       0.972  -0.586   1.789  0.00  0.00           H+0
HETATM   31  H   UNK     0       0.419  -1.958   2.764  0.00  0.00           H+0
HETATM   32  H   UNK     0      -0.736  -1.130   1.712  0.00  0.00           H+0
HETATM   33  H   UNK     0       0.187  -3.304  -2.166  0.00  0.00           H+0
HETATM   34  H   UNK     0       2.260  -4.483  -2.205  0.00  0.00           H+0
HETATM   35  H   UNK     0       3.858  -4.258  -0.391  0.00  0.00           H+0
HETATM   36  H   UNK     0       4.434  -2.083   0.559  0.00  0.00           H+0
HETATM   37  H   UNK     0       2.306   2.252  -2.641  0.00  0.00           H+0
HETATM   38  H   UNK     0       0.329   4.440  -3.434  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.041   4.626  -3.035  0.00  0.00           H+0
HETATM   40  H   UNK     0       0.897   4.112  -1.787  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.992   1.373  -4.954  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.709   2.990  -4.906  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.011   2.794  -5.353  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.977   2.660  -4.217  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.669  -0.565  -2.469  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.000   1.110  -1.299  0.00  0.00           H+0
HETATM   47  H   UNK     0      -3.087   0.191  -0.134  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.207   1.235   1.135  0.00  0.00           H+0
HETATM   49  H   UNK     0      -0.294   3.336   2.049  0.00  0.00           H+0
HETATM   50  H   UNK     0      -1.001   5.518   1.107  0.00  0.00           H+0
HETATM   51  H   UNK     0      -2.634   5.591  -0.760  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.551   3.501  -1.691  0.00  0.00           H+0
CONECT    1    2   30   31   32                                             
CONECT    2    3    1                                                       
CONECT    3   28    9    2    4                                             
CONECT    4    5    3   33                                                  
CONECT    5    4    6   34                                                  
CONECT    6    7    5   35                                                  
CONECT    7    6    8   36                                                  
CONECT    8    9    7                                                       
CONECT    9    3   10    8                                                  
CONECT   10    9   11                                                       
CONECT   11   12   10   27                                                  
CONECT   12   11   16   13                                                  
CONECT   13   12   14   15   37                                             
CONECT   14   13   38   39   40                                             
CONECT   15   13   41   42   43                                             
CONECT   16   12   17   44                                                  
CONECT   17   18   16   19                                                  
CONECT   18   17                                                            
CONECT   19   27   20   17   45                                             
CONECT   20   19   21   46   47                                             
CONECT   21   20   22   26                                                  
CONECT   22   21   23   48                                                  
CONECT   23   22   24   49                                                  
CONECT   24   23   25   50                                                  
CONECT   25   24   26   51                                                  
CONECT   26   25   21   52                                                  
CONECT   27   19   28   11                                                  
CONECT   28   29    3   27                                                  
CONECT   29   28                                                            
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    4                                                            
CONECT   34    5                                                            
CONECT   35    6                                                            
CONECT   36    7                                                            
CONECT   37   13                                                            
CONECT   38   14                                                            
CONECT   39   14                                                            
CONECT   40   14                                                            
CONECT   41   15                                                            
CONECT   42   15                                                            
CONECT   43   15                                                            
CONECT   44   16                                                            
CONECT   45   19                                                            
CONECT   46   20                                                            
CONECT   47   20                                                            
CONECT   48   22                                                            
CONECT   49   23                                                            
CONECT   50   24                                                            
CONECT   51   25                                                            
CONECT   52   26                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  110    0
END

RDKit          3D

52 55  0  0  0  0  0  0  0  0999 V2000
    0.3048   -1.4524    1.8004 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6390   -2.3790    0.7777 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6586   -1.8319   -0.5433 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9723   -2.9854   -1.4836 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1376   -3.6496   -1.5162 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2380   -3.3940   -0.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5708   -2.2142   -0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9637   -0.9630   -0.2753 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1511    4.0149   -2.8482 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9460    1.9373   -3.5088 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1316    1.3001   -3.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1415    1.5975   -3.9091 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1383    0.3235   -2.1000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9773    0.9224   -0.9437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4386    2.2087   -0.3530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5236    2.1814    0.7071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0063    3.3681    1.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4030    4.5944    0.6996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3194    4.6353   -0.3487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8363    3.4493   -0.8718 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7979   -0.1323   -1.6707 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7386   -1.3175   -0.9521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7640   -1.9521   -0.6759 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9716   -0.5858    1.7892 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4189   -1.9575    2.7637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7357   -1.1296    1.7121 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1867   -3.3042   -2.1660 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2599   -4.4831   -2.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8577   -4.2584   -0.3905 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4341   -2.0832    0.5594 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3062    2.2519   -2.6409 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3292    4.4404   -3.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0409    4.6261   -3.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9924    1.3726   -4.9536 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0107    2.7941   -5.3534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9765    2.6601   -4.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6692   -0.5654   -2.4688 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0873    0.1905   -0.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2069    1.2352    1.1352 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2940    3.3364    2.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0007    5.5182    1.1066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6336    5.5912   -0.7596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5515    3.5012   -1.6912 H   0  0  0  0  0  0  0  0  0  0  0  0
  4  5  2  0
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  7  6  2  0
  5  6  1  0
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 17 18  2  0
 12 16  1  0
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 16 17  1  0
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  3  9  1  0
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  9 10  2  0
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  9  8  1  0
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  3  2  1  1
  3  4  1  0
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  8  7  1  0
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  2  1  1  0
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 19 45  1  6
  4 33  1  0
  7 36  1  0
  5 34  1  0
  6 35  1  0
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 20 47  1  0
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 13 37  1  1
 14 38  1  0
 14 39  1  0
 14 40  1  0
 15 41  1  0
 15 42  1  0
 15 43  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₂₃N₃O₄

Average Mass

393.4430 Da

Monoisotopic Mass

393.16886 Da

IUPAC Name

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

Traditional Name

(7S,10R)-7-benzyl-4-isopropyl-10-methoxy-15-oxa-2,5,8-triazatricyclo[8.5.0.0^{3,8}]pentadeca-1,3,11,13-tetraene-6,9-dione

CAS Registry Number

Not Available

SMILES

[H]N1C(=O)[C@@]([H])(N2C(=O)[C@@]3(OC([H])([H])[H])C([H])=C([H])C([H])=C([H])OC3=NC2=C1C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H]

InChI Identifier

InChI=1S/C22H23N3O4/c1-14(2)17-18-24-20-22(28-3,11-7-8-12-29-20)21(27)25(18)16(19(26)23-17)13-15-9-5-4-6-10-15/h4-12,14,16H,13H2,1-3H3,(H,23,26)/t16-,22+/m0/s1

InChI Key

AKXOXVJHRIGMAC-KSFYIVLOSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃OD, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Aspergillus puniceus	LOTUS Database	35616633
Aspergillus puniceus F02Z-1744	JEOL database	Lu, X.-H., et al, Eur. J. Org. Chem. 2011, 802.

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	3.15	ALOGPS
logP	2.57	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	12.26	ChemAxon
pKa (Strongest Basic)	2.32	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	80.23 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	119 m³·mol⁻¹	ChemAxon
Polarizability	40.34 Å³	ChemAxon
Number of Rings	4	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78442586

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

51003513

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Lu, X.-H., et al. (2011). Lu, X.-H., et al, Eur. J. Org. Chem. 2011, 802.. Eur. J. Org. Chem..

Showing NP-Card for oxepinamide G (NP0040959)

MOL for NP0040959 (oxepinamide G)

3D MOL for NP0040959 (oxepinamide G)

3D SDF for NP0040959 (oxepinamide G)

3D-SDF for NP0040959 (oxepinamide G)

PDB for NP0040959 (oxepinamide G)

3D PDB for NP0040959 (oxepinamide G)

SMILES for NP0040959 (oxepinamide G)

INCHI for NP0040959 (oxepinamide G)

Structure for NP0040959 (oxepinamide G)

3D Structure for NP0040959 (oxepinamide G)