NP-MRD: Showing NP-Card for Protuboxepin A (NP0009797)

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Record Information

Version

2.0

Created at

2021-01-05 19:22:46 UTC

Updated at

2021-07-15 17:04:17 UTC

NP-MRD ID

NP0009797

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Protuboxepin A

Provided By

NPAtlas

Description

Protuboxepin A 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. Protuboxepin A is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Protuboxepin A is found in Aspergillus. Based on a literature review very few articles have been published on Protuboxepin A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242106523D          

 51 54  0  0  0  0            999 V2000
   -2.1424   -3.2974   -1.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5741   -3.1952   -0.2327 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5091   -1.7350    0.1550 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.2089   -1.3163    0.5758 C   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


  Mrv1652306242106523D          

 51 54  0  0  0  0            999 V2000
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    4.6631   -3.4408   -1.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4442   -2.3334   -1.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3336    4.4914    1.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1846    6.1151    1.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5997    5.9124    1.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9034    4.2004    1.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
  9 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 21 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 18  5  1  0  0  0  0
 28 20  1  0  0  0  0
 16 11  1  0  0  0  0
 22 17  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  2 32  1  0  0  0  0
  2 33  1  0  0  0  0
  3 34  1  6  0  0  0
  4 35  1  0  0  0  0
  4 36  1  0  0  0  0
  4 37  1  0  0  0  0
  5 38  1  6  0  0  0
  6 39  1  0  0  0  0
  9 40  1  1  0  0  0
 10 41  1  0  0  0  0
 10 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 44  1  0  0  0  0
 14 45  1  0  0  0  0
 15 46  1  0  0  0  0
 16 47  1  0  0  0  0
 24 48  1  0  0  0  0
 25 49  1  0  0  0  0
 26 50  1  0  0  0  0
 27 51  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0009797

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N1C(=O)[C@]([H])(N2C(=O)C3=C(OC([H])=C([H])C([H])=C3[H])N=C2[C@]1([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H23N3O3/c1-3-14(2)18-19-24-21-16(11-7-8-12-28-21)22(27)25(19)17(20(26)23-18)13-15-9-5-4-6-10-15/h4-12,14,17-18H,3,13H2,1-2H3,(H,23,26)/t14-,17-,18+/m1/s1

> <INCHI_KEY>
UOBOWSHNMYJJFQ-QIWLAUOQSA-N

> <FORMULA>
C22H23N3O3

> <MOLECULAR_WEIGHT>
377.444

> <EXACT_MASS>
377.173941613

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
41.13803081190185

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.16

> <JCHEM_LOGP>
3.146577915666666

> <ALOGPS_LOGS>
-3.76

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.643109168087001

> <JCHEM_PKA_STRONGEST_BASIC>
-1.814882128047742

> <JCHEM_POLAR_SURFACE_AREA>
71.0

> <JCHEM_REFRACTIVITY>
116.76110000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.52e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S,7R)-7-benzyl-4-[(2R)-butan-2-yl]-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

 51 54  0  0  0  0  0  0  0  0999 V2000
   -2.1424   -3.2974   -1.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5741   -3.1952   -0.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5091   -1.7350    0.1550 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9090   -1.4736    1.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1264   -1.2282   -0.1536 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0867   -1.9311    0.5617 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089   -1.3163    0.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1909   -2.0265    0.8819 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3881    0.1119    0.2407 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9002    0.2620   -1.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2035   -0.4425   -1.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3721    0.2627   -0.9722 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6155   -0.3342   -1.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7098   -1.6742   -1.3993 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5707   -2.3999   -1.6886 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3324   -1.7686   -1.6128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1145    0.8226    0.3995 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0481    0.2054    0.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1992    0.9112    0.3828 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2078    2.1976    0.7140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9944    2.8323    0.8982 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1702    2.1144    0.7332 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2529    2.7325    0.9108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7167    4.2200    1.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6189    5.1412    1.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0719    5.0332    1.6042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8473    3.9990    1.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4998    2.7385    0.8314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4030   -2.3594   -2.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0462   -3.4260   -1.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6889   -4.1079   -2.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8911   -3.8140    0.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6124   -3.5928   -0.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2082   -1.1813   -0.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0750   -0.9513    2.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1912   -2.3894    2.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7731   -0.7645    1.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9219   -1.3287   -1.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2459   -2.8296    1.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0931    0.5626    0.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0207    1.3076   -1.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2039   -0.2246   -1.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2911    1.3068   -0.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5319    0.2224   -0.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6853   -2.1369   -1.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6631   -3.4408   -1.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4442   -2.3334   -1.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3336    4.4914    1.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1846    6.1151    1.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5997    5.9124    1.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9034    4.2004    1.4208 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  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  9 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 21 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 18  5  1  0
 28 20  1  0
 16 11  1  0
 22 17  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  6
  4 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  6
  6 39  1  0
  9 40  1  1
 10 41  1  0
 10 42  1  0
 12 43  1  0
 13 44  1  0
 14 45  1  0
 15 46  1  0
 16 47  1  0
 24 48  1  0
 25 49  1  0
 26 50  1  0
 27 51  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      -2.142  -3.297  -1.682  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.574  -3.195  -0.233  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.509  -1.735   0.155  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.909  -1.474   1.569  0.00  0.00           C+0
HETATM    5  C   UNK     0      -1.126  -1.228  -0.154  0.00  0.00           C+0
HETATM    6  N   UNK     0      -0.087  -1.931   0.562  0.00  0.00           N+0
HETATM    7  C   UNK     0       1.209  -1.316   0.576  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.191  -2.026   0.882  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.388   0.112   0.241  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.900   0.262  -1.170  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.204  -0.443  -1.258  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.372   0.263  -0.972  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.615  -0.334  -1.038  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.710  -1.674  -1.399  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.571  -2.400  -1.689  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.332  -1.769  -1.613  0.00  0.00           C+0
HETATM   17  N   UNK     0       0.115   0.823   0.400  0.00  0.00           N+0
HETATM   18  C   UNK     0      -1.048   0.205   0.221  0.00  0.00           C+0
HETATM   19  N   UNK     0      -2.199   0.911   0.383  0.00  0.00           N+0
HETATM   20  C   UNK     0      -2.208   2.198   0.714  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.994   2.832   0.898  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.170   2.114   0.733  0.00  0.00           C+0
HETATM   23  O   UNK     0       1.253   2.732   0.911  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.717   4.220   1.260  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.619   5.141   1.558  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.072   5.033   1.604  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.847   3.999   1.290  0.00  0.00           C+0
HETATM   28  O   UNK     0      -3.500   2.739   0.831  0.00  0.00           O+0
HETATM   29  H   UNK     0      -2.403  -2.359  -2.230  0.00  0.00           H+0
HETATM   30  H   UNK     0      -1.046  -3.426  -1.772  0.00  0.00           H+0
HETATM   31  H   UNK     0      -2.689  -4.108  -2.215  0.00  0.00           H+0
HETATM   32  H   UNK     0      -1.891  -3.814   0.364  0.00  0.00           H+0
HETATM   33  H   UNK     0      -3.612  -3.593  -0.137  0.00  0.00           H+0
HETATM   34  H   UNK     0      -3.208  -1.181  -0.518  0.00  0.00           H+0
HETATM   35  H   UNK     0      -2.075  -0.951   2.105  0.00  0.00           H+0
HETATM   36  H   UNK     0      -3.191  -2.389   2.108  0.00  0.00           H+0
HETATM   37  H   UNK     0      -3.773  -0.765   1.627  0.00  0.00           H+0
HETATM   38  H   UNK     0      -0.922  -1.329  -1.241  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.246  -2.830   1.045  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.093   0.563   0.964  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.021   1.308  -1.474  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.204  -0.225  -1.884  0.00  0.00           H+0
HETATM   43  H   UNK     0       4.291   1.307  -0.692  0.00  0.00           H+0
HETATM   44  H   UNK     0       6.532   0.222  -0.813  0.00  0.00           H+0
HETATM   45  H   UNK     0       6.685  -2.137  -1.450  0.00  0.00           H+0
HETATM   46  H   UNK     0       4.663  -3.441  -1.968  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.444  -2.333  -1.838  0.00  0.00           H+0
HETATM   48  H   UNK     0       0.334   4.491   1.279  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.185   6.115   1.799  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.600   5.912   1.940  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.903   4.200   1.421  0.00  0.00           H+0
CONECT    1    2   29   30   31                                             
CONECT    2    1    3   32   33                                             
CONECT    3    2    4    5   34                                             
CONECT    4    3   35   36   37                                             
CONECT    5    3    6   18   38                                             
CONECT    6    5    7   39                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   17   40                                             
CONECT   10    9   11   41   42                                             
CONECT   11   10   12   16                                                  
CONECT   12   11   13   43                                                  
CONECT   13   12   14   44                                                  
CONECT   14   13   15   45                                                  
CONECT   15   14   16   46                                                  
CONECT   16   15   11   47                                                  
CONECT   17    9   18   22                                                  
CONECT   18   17   19    5                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   28                                                  
CONECT   21   20   22   24                                                  
CONECT   22   21   23   17                                                  
CONECT   23   22                                                            
CONECT   24   21   25   48                                                  
CONECT   25   24   26   49                                                  
CONECT   26   25   27   50                                                  
CONECT   27   26   28   51                                                  
CONECT   28   27   20                                                       
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    2                                                            
CONECT   33    2                                                            
CONECT   34    3                                                            
CONECT   35    4                                                            
CONECT   36    4                                                            
CONECT   37    4                                                            
CONECT   38    5                                                            
CONECT   39    6                                                            
CONECT   40    9                                                            
CONECT   41   10                                                            
CONECT   42   10                                                            
CONECT   43   12                                                            
CONECT   44   13                                                            
CONECT   45   14                                                            
CONECT   46   15                                                            
CONECT   47   16                                                            
CONECT   48   24                                                            
CONECT   49   25                                                            
CONECT   50   26                                                            
CONECT   51   27                                                            
MASTER        0    0    0    0    0    0    0    0   51    0  108    0
END

RDKit          3D

51 54  0  0  0  0  0  0  0  0999 V2000
   -2.1424   -3.2974   -1.6823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5741   -3.1952   -0.2327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5091   -1.7350    0.1550 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9090   -1.4736    1.5692 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1264   -1.2282   -0.1536 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0867   -1.9311    0.5617 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2089   -1.3163    0.5758 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1909   -2.0265    0.8819 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3881    0.1119    0.2407 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9002    0.2620   -1.1699 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2035   -0.4425   -1.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3721    0.2627   -0.9722 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6155   -0.3342   -1.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7098   -1.6742   -1.3993 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5707   -2.3999   -1.6886 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3324   -1.7686   -1.6128 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1145    0.8226    0.3995 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0481    0.2054    0.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1992    0.9112    0.3828 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2078    2.1976    0.7140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9944    2.8323    0.8982 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1702    2.1144    0.7332 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2529    2.7325    0.9108 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7167    4.2200    1.2604 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6189    5.1412    1.5576 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0719    5.0332    1.6042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8473    3.9990    1.2896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4998    2.7385    0.8314 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4030   -2.3594   -2.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0462   -3.4260   -1.7719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6889   -4.1079   -2.2150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8911   -3.8140    0.3644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6124   -3.5928   -0.1369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2082   -1.1813   -0.5177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0750   -0.9513    2.1050 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1912   -2.3894    2.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7731   -0.7645    1.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9219   -1.3287   -1.2414 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2459   -2.8296    1.0446 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0931    0.5626    0.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0207    1.3076   -1.4740 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2039   -0.2246   -1.8835 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2911    1.3068   -0.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5319    0.2224   -0.8130 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6853   -2.1369   -1.4496 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6631   -3.4408   -1.9675 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4442   -2.3334   -1.8382 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3336    4.4914    1.2792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1846    6.1151    1.7992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5997    5.9124    1.9403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9034    4.2004    1.4208 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  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  2  0
 12 13  1  0
 13 14  2  0
 14 15  1  0
 15 16  2  0
  9 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 21 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 18  5  1  0
 28 20  1  0
 16 11  1  0
 22 17  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  2 32  1  0
  2 33  1  0
  3 34  1  6
  4 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  6
  6 39  1  0
  9 40  1  1
 10 41  1  0
 10 42  1  0
 12 43  1  0
 13 44  1  0
 14 45  1  0
 15 46  1  0
 16 47  1  0
 24 48  1  0
 25 49  1  0
 26 50  1  0
 27 51  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₂H₂₃N₃O₃

Average Mass

377.4440 Da

Monoisotopic Mass

377.17394 Da

IUPAC Name

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

Traditional Name

(4S,7R)-7-benzyl-4-[(2R)-butan-2-yl]-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@@H]1NC(=O)[C@@H](CC2=CC=CC=C2)N2C(=O)C3=C(OC=CC=C3)N=C12

InChI Identifier

InChI=1S/C22H23N3O3/c1-3-14(2)18-19-24-21-16(11-7-8-12-28-21)22(27)25(19)17(20(26)23-18)13-15-9-5-4-6-10-15/h4-12,14,17-18H,3,13H2,1-2H3,(H,23,26)/t14?,17-,18+/m1/s1

InChI Key

UOBOWSHNMYJJFQ-QIWLAUOQSA-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	21366228

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
Monocyclic benzene moiety
Benzenoid
Vinylogous ester
Heteroaromatic compound
Carboxamide group
Lactam
Secondary carboxylic acid amide
Carboxylic acid derivative
Azacycle
Oxacycle
Organic oxide
Organopnictogen compound
Carbonyl group
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

organic heterotricyclic compound (CHEBI:68055 )
lactam (CHEBI:68055 )
organonitrogen heterocyclic compound (CHEBI:68055 )
cyclic ether (CHEBI:68055 )

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	3.16	ALOGPS
logP	3.15	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	11.64	ChemAxon
pKa (Strongest Basic)	-1.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	71 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	116.76 m³·mol⁻¹	ChemAxon
Polarizability	41.14 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

NPAtlas ID

NPA010080

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

26630286

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

53355697

PDB ID

Not Available

ChEBI ID

68055

Good Scents ID

Not Available

References

General References

Showing NP-Card for Protuboxepin A (NP0009797)

MOL for NP0009797 (Protuboxepin A)

3D MOL for NP0009797 (Protuboxepin A)

3D SDF for NP0009797 (Protuboxepin A)

3D-SDF for NP0009797 (Protuboxepin A)

PDB for NP0009797 (Protuboxepin A)

3D PDB for NP0009797 (Protuboxepin A)

SMILES for NP0009797 (Protuboxepin A)

INCHI for NP0009797 (Protuboxepin A)

Structure for NP0009797 (Protuboxepin A)

3D Structure for NP0009797 (Protuboxepin A)