NP-MRD: Showing NP-Card for Didymellamide B (NP0011613)

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Record Information

Version

2.0

Created at

2021-01-05 21:14:32 UTC

Updated at

2021-07-15 17:09:26 UTC

NP-MRD ID

NP0011613

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Didymellamide B

Provided By

NPAtlas

Description

Didymellamide B is found in Stagonosporopsis cucurbitacearum. Based on a literature review very few articles have been published on Didymellamide B.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652306242116573D          

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M  END

NP0011613
     RDKit          3D

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M  END


  Mrv1652306242116573D          

 56 59  0  0  0  0            999 V2000
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   -2.4354    2.0325    1.1080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9537   -0.1591   -0.9798 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3899   -0.2537    1.9999 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0910   -2.4125    1.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1121   -3.4575    0.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1754   -1.8762    0.9585 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8784   -2.3194   -0.9842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3102   -1.4548   -1.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6331   -3.1440   -1.3480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6990    0.3653    0.9507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2588   -0.3188    1.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3892    1.9881   -0.3088 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2671    1.5491    1.2630 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4551   -1.0450    2.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6632   -2.2383    2.1493 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8209   -1.8450    0.6127 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6963    0.9101   -2.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9797    1.3498   -4.0716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1769   -0.7088    1.6932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3908    0.5533    2.6541 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
  4  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
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 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
 21 23  1  0  0  0  0
 23 24  2  0  0  0  0
 17 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
  6 29  1  0  0  0  0
 29  2  1  0  0  0  0
 11  5  1  0  0  0  0
 27 14  1  0  0  0  0
 24 18  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
  2 33  1  1  0  0  0
  3 34  1  0  0  0  0
  3 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  1  0  0  0
  7 40  1  0  0  0  0
  8 41  1  0  0  0  0
  9 42  1  1  0  0  0
 10 43  1  0  0  0  0
 10 44  1  0  0  0  0
 10 45  1  0  0  0  0
 11 46  1  1  0  0  0
 16 47  1  0  0  0  0
 19 48  1  0  0  0  0
 20 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 51  1  0  0  0  0
 24 52  1  0  0  0  0
 25 53  1  0  0  0  0
 26 54  1  0  0  0  0
 29 55  1  0  0  0  0
 29 56  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0011613

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C1=C([H])N([H])C(=O)C(C(=O)[C@]2([H])[C@@]([H])(C([H])=C([H])[C@]3([H])C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]23[H])C([H])([H])[H])=C1O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C24H27NO4/c1-13-3-10-18-16(11-13)5-4-14(2)20(18)23(28)21-22(27)19(12-25-24(21)29)15-6-8-17(26)9-7-15/h4-9,12-14,16,18,20,26H,3,10-11H2,1-2H3,(H2,25,27,29)/t13-,14-,16-,18-,20-/m1/s1

> <INCHI_KEY>
DONHJHODAKWCJS-SUQJSZPNSA-N

> <FORMULA>
C24H27NO4

> <MOLECULAR_WEIGHT>
393.483

> <EXACT_MASS>
393.194008353

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
43.67438393826086

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-[(1R,2R,4aS,6R,8aR)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-4-hydroxy-5-(4-hydroxyphenyl)-1,2-dihydropyridin-2-one

> <ALOGPS_LOGP>
3.45

> <JCHEM_LOGP>
4.072118576333334

> <ALOGPS_LOGS>
-4.65

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.619774670877355

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.911365897043444

> <JCHEM_PKA_STRONGEST_BASIC>
-4.520398585231271

> <JCHEM_POLAR_SURFACE_AREA>
86.63

> <JCHEM_REFRACTIVITY>
113.8339

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.85e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(1R,2R,4aS,6R,8aR)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-4-hydroxy-5-(4-hydroxyphenyl)-1H-pyridin-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

NP0011613
     RDKit          3D

 56 59  0  0  0  0  0  0  0  0999 V2000
   -4.9872    1.4269   -2.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2814    1.4178   -0.7008 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8161    1.6777   -0.8108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9897    0.3852   -0.8774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2817   -0.5779    0.1870 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4428   -0.0613    1.0496 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7481   -1.1644    2.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0035   -2.2286    2.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6923   -2.4962    1.5114 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9997   -3.3553    0.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2367   -1.0767    1.0921 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1578   -1.0246    0.7218 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6377   -2.1794    0.3339 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0998    0.0623    0.6922 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7234    1.3082    1.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5455    1.4946    1.6466 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5901    2.3620    1.0730 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8210    2.1738    0.5794 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2712    0.9713    0.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6242    0.7946   -0.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7118    1.3507    0.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9925    1.2285   -0.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2780    0.5375   -1.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5857    0.4333   -1.7283 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2172   -0.0224   -2.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9003    0.1027   -1.5581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3910   -0.1250    0.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8632   -1.2963   -0.2784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5978    0.1673    0.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5672    2.3590   -2.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3006    1.2175   -2.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7451    0.5996   -2.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7234    2.2703   -0.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6604    2.1715   -1.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4328    2.3921   -0.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2894   -0.0389   -1.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9559    0.6960   -1.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7881   -1.4915   -0.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1739    0.8358    1.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6815   -1.0642    2.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3407   -2.9792    2.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0123   -2.9355    2.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1082   -3.4637    0.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6584   -4.4033    0.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4593   -3.0720   -0.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3316   -0.5172    2.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9437    2.4086    1.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5313    3.0182    0.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4779    1.8943    1.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7795    1.6949    0.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1480   -0.3439   -1.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4493   -0.5644   -2.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0956   -0.3407   -2.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5977   -2.2011   -0.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5526    0.2614    0.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5966   -0.6902   -0.6181 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 19 27  2  0
 27 28  1  0
  6 29  1  0
 29  2  1  0
 11  5  1  0
 27 14  1  0
 26 20  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  1
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  6
  6 39  1  1
  7 40  1  0
  8 41  1  0
  9 42  1  1
 10 43  1  0
 10 44  1  0
 10 45  1  0
 11 46  1  1
 16 47  1  0
 18 48  1  0
 21 49  1  0
 22 50  1  0
 24 51  1  0
 25 52  1  0
 26 53  1  0
 28 54  1  0
 29 55  1  0
 29 56  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      -6.107   0.504  -0.214  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.095   1.169   0.724  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.204   2.021  -0.089  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.732   1.749   0.096  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.567   0.251  -0.049  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.149  -0.371   1.202  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.198  -1.825   0.878  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.117  -2.369   0.371  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.882  -1.581   0.125  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.197  -2.120  -1.136  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.054  -0.086   0.024  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.386   0.385  -1.197  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.209   0.703  -2.144  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.005   0.531  -1.485  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.006   0.275  -0.584  0.00  0.00           C+0
HETATM   16  O   UNK     0       1.698  -0.106   0.683  0.00  0.00           O+0
HETATM   17  C   UNK     0       3.361   0.400  -0.924  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.432   0.106   0.018  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.426   1.049   0.220  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.481   0.825   1.091  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.574  -0.360   1.792  0.00  0.00           C+0
HETATM   22  O   UNK     0       7.635  -0.599   2.676  0.00  0.00           O+0
HETATM   23  C   UNK     0       5.596  -1.300   1.599  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.550  -1.068   0.730  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.651   0.802  -2.231  0.00  0.00           C+0
HETATM   26  N   UNK     0       2.698   1.054  -3.114  0.00  0.00           N+0
HETATM   27  C   UNK     0       1.408   0.928  -2.770  0.00  0.00           C+0
HETATM   28  O   UNK     0       0.541   1.177  -3.640  0.00  0.00           O+0
HETATM   29  C   UNK     0      -4.466   0.167   1.600  0.00  0.00           C+0
HETATM   30  H   UNK     0      -7.047   1.061  -0.274  0.00  0.00           H+0
HETATM   31  H   UNK     0      -6.328  -0.522   0.139  0.00  0.00           H+0
HETATM   32  H   UNK     0      -5.702   0.457  -1.257  0.00  0.00           H+0
HETATM   33  H   UNK     0      -5.723   1.853   1.370  0.00  0.00           H+0
HETATM   34  H   UNK     0      -4.348   3.124   0.095  0.00  0.00           H+0
HETATM   35  H   UNK     0      -4.399   1.909  -1.196  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.195   2.294  -0.705  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.435   2.033   1.108  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.954  -0.159  -0.980  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.390  -0.254   2.000  0.00  0.00           H+0
HETATM   40  H   UNK     0      -4.091  -2.413   1.053  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.112  -3.458   0.108  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.175  -1.876   0.959  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.878  -2.319  -0.984  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.310  -1.455  -1.998  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.633  -3.144  -1.348  0.00  0.00           H+0
HETATM   46  H   UNK     0      -0.699   0.365   0.951  0.00  0.00           H+0
HETATM   47  H   UNK     0       2.259  -0.319   1.461  0.00  0.00           H+0
HETATM   48  H   UNK     0       5.389   1.988  -0.309  0.00  0.00           H+0
HETATM   49  H   UNK     0       7.267   1.549   1.263  0.00  0.00           H+0
HETATM   50  H   UNK     0       8.455  -1.045   2.249  0.00  0.00           H+0
HETATM   51  H   UNK     0       5.663  -2.238   2.149  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.821  -1.845   0.613  0.00  0.00           H+0
HETATM   53  H   UNK     0       4.696   0.910  -2.531  0.00  0.00           H+0
HETATM   54  H   UNK     0       2.980   1.350  -4.072  0.00  0.00           H+0
HETATM   55  H   UNK     0      -5.177  -0.709   1.693  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.391   0.553   2.654  0.00  0.00           H+0
CONECT    1    2   30   31   32                                             
CONECT    2    1    3   29   33                                             
CONECT    3    2    4   34   35                                             
CONECT    4    3    5   36   37                                             
CONECT    5    4    6   11   38                                             
CONECT    6    5    7   29   39                                             
CONECT    7    6    8   40                                                  
CONECT    8    7    9   41                                                  
CONECT    9    8   10   11   42                                             
CONECT   10    9   43   44   45                                             
CONECT   11    9   12    5   46                                             
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   27                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15   47                                                       
CONECT   17   15   18   25                                                  
CONECT   18   17   19   24                                                  
CONECT   19   18   20   48                                                  
CONECT   20   19   21   49                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21   50                                                       
CONECT   23   21   24   51                                                  
CONECT   24   23   18   52                                                  
CONECT   25   17   26   53                                                  
CONECT   26   25   27   54                                                  
CONECT   27   26   28   14                                                  
CONECT   28   27                                                            
CONECT   29    6    2   55   56                                             
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    2                                                            
CONECT   34    3                                                            
CONECT   35    3                                                            
CONECT   36    4                                                            
CONECT   37    4                                                            
CONECT   38    5                                                            
CONECT   39    6                                                            
CONECT   40    7                                                            
CONECT   41    8                                                            
CONECT   42    9                                                            
CONECT   43   10                                                            
CONECT   44   10                                                            
CONECT   45   10                                                            
CONECT   46   11                                                            
CONECT   47   16                                                            
CONECT   48   19                                                            
CONECT   49   20                                                            
CONECT   50   22                                                            
CONECT   51   23                                                            
CONECT   52   24                                                            
CONECT   53   25                                                            
CONECT   54   26                                                            
CONECT   55   29                                                            
CONECT   56   29                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  118    0
END

COMPND    NP0011613
HETATM    1  C1  UNL     1      -4.987   1.427  -2.044  1.00  0.00           C  
HETATM    2  C2  UNL     1      -4.281   1.418  -0.701  1.00  0.00           C  
HETATM    3  C3  UNL     1      -2.816   1.678  -0.811  1.00  0.00           C  
HETATM    4  C4  UNL     1      -1.990   0.385  -0.877  1.00  0.00           C  
HETATM    5  C5  UNL     1      -2.282  -0.578   0.187  1.00  0.00           C  
HETATM    6  C6  UNL     1      -3.443  -0.061   1.050  1.00  0.00           C  
HETATM    7  C7  UNL     1      -3.748  -1.164   2.002  1.00  0.00           C  
HETATM    8  C8  UNL     1      -3.004  -2.229   2.217  1.00  0.00           C  
HETATM    9  C9  UNL     1      -1.692  -2.496   1.511  1.00  0.00           C  
HETATM   10  C10 UNL     1      -2.000  -3.355   0.330  1.00  0.00           C  
HETATM   11  C11 UNL     1      -1.237  -1.077   1.092  1.00  0.00           C  
HETATM   12  C12 UNL     1       0.158  -1.025   0.722  1.00  0.00           C  
HETATM   13  O1  UNL     1       0.638  -2.179   0.334  1.00  0.00           O  
HETATM   14  C13 UNL     1       1.100   0.062   0.692  1.00  0.00           C  
HETATM   15  C14 UNL     1       0.723   1.308   1.133  1.00  0.00           C  
HETATM   16  O2  UNL     1      -0.545   1.495   1.647  1.00  0.00           O  
HETATM   17  N1  UNL     1       1.590   2.362   1.073  1.00  0.00           N  
HETATM   18  C15 UNL     1       2.821   2.174   0.579  1.00  0.00           C  
HETATM   19  C16 UNL     1       3.271   0.971   0.124  1.00  0.00           C  
HETATM   20  C17 UNL     1       4.624   0.795  -0.411  1.00  0.00           C  
HETATM   21  C18 UNL     1       5.712   1.351   0.265  1.00  0.00           C  
HETATM   22  C19 UNL     1       6.992   1.229  -0.169  1.00  0.00           C  
HETATM   23  C20 UNL     1       7.278   0.537  -1.317  1.00  0.00           C  
HETATM   24  O3  UNL     1       8.586   0.433  -1.728  1.00  0.00           O  
HETATM   25  C21 UNL     1       6.217  -0.022  -2.004  1.00  0.00           C  
HETATM   26  C22 UNL     1       4.900   0.103  -1.558  1.00  0.00           C  
HETATM   27  C23 UNL     1       2.391  -0.125   0.178  1.00  0.00           C  
HETATM   28  O4  UNL     1       2.863  -1.296  -0.278  1.00  0.00           O  
HETATM   29  C24 UNL     1      -4.598   0.167   0.088  1.00  0.00           C  
HETATM   30  H1  UNL     1      -5.567   2.359  -2.199  1.00  0.00           H  
HETATM   31  H2  UNL     1      -4.301   1.218  -2.886  1.00  0.00           H  
HETATM   32  H3  UNL     1      -5.745   0.600  -2.009  1.00  0.00           H  
HETATM   33  H4  UNL     1      -4.723   2.270  -0.108  1.00  0.00           H  
HETATM   34  H5  UNL     1      -2.660   2.172  -1.817  1.00  0.00           H  
HETATM   35  H6  UNL     1      -2.433   2.392  -0.082  1.00  0.00           H  
HETATM   36  H7  UNL     1      -2.289  -0.039  -1.898  1.00  0.00           H  
HETATM   37  H8  UNL     1      -0.956   0.696  -1.034  1.00  0.00           H  
HETATM   38  H9  UNL     1      -2.788  -1.492  -0.353  1.00  0.00           H  
HETATM   39  H10 UNL     1      -3.174   0.836   1.608  1.00  0.00           H  
HETATM   40  H11 UNL     1      -4.682  -1.064   2.566  1.00  0.00           H  
HETATM   41  H12 UNL     1      -3.341  -2.979   2.953  1.00  0.00           H  
HETATM   42  H13 UNL     1      -1.012  -2.936   2.255  1.00  0.00           H  
HETATM   43  H14 UNL     1      -3.108  -3.464   0.153  1.00  0.00           H  
HETATM   44  H15 UNL     1      -1.658  -4.403   0.570  1.00  0.00           H  
HETATM   45  H16 UNL     1      -1.459  -3.072  -0.593  1.00  0.00           H  
HETATM   46  H17 UNL     1      -1.332  -0.517   2.080  1.00  0.00           H  
HETATM   47  H18 UNL     1      -0.944   2.409   1.819  1.00  0.00           H  
HETATM   48  H19 UNL     1       3.531   3.018   0.526  1.00  0.00           H  
HETATM   49  H20 UNL     1       5.478   1.894   1.170  1.00  0.00           H  
HETATM   50  H21 UNL     1       7.780   1.695   0.421  1.00  0.00           H  
HETATM   51  H22 UNL     1       9.148  -0.344  -1.410  1.00  0.00           H  
HETATM   52  H23 UNL     1       6.449  -0.564  -2.906  1.00  0.00           H  
HETATM   53  H24 UNL     1       4.096  -0.341  -2.109  1.00  0.00           H  
HETATM   54  H25 UNL     1       2.598  -2.201  -0.402  1.00  0.00           H  
HETATM   55  H26 UNL     1      -5.553   0.261   0.645  1.00  0.00           H  
HETATM   56  H27 UNL     1      -4.597  -0.690  -0.618  1.00  0.00           H  
CONECT    1    2   30   31   32
CONECT    2    3   29   33
CONECT    3    4   34   35
CONECT    4    5   36   37
CONECT    5    6   11   38
CONECT    6    7   29   39
CONECT    7    8    8   40
CONECT    8    9   41
CONECT    9   10   11   42
CONECT   10   43   44   45
CONECT   11   12   46
CONECT   12   13   13   14
CONECT   14   15   15   27
CONECT   15   16   17
CONECT   16   47
CONECT   17   18   18
CONECT   18   19   48
CONECT   19   20   27   27
CONECT   20   21   21   26
CONECT   21   22   49
CONECT   22   23   23   50
CONECT   23   24   25
CONECT   24   51
CONECT   25   26   26   52
CONECT   26   53
CONECT   27   28
CONECT   28   54
CONECT   29   55   56
END

NP0011613
     RDKit          3D

56 59  0  0  0  0  0  0  0  0999 V2000
   -4.9872    1.4269   -2.0437 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2814    1.4178   -0.7008 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.8161    1.6777   -0.8108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9897    0.3852   -0.8774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2817   -0.5779    0.1870 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.4428   -0.0613    1.0496 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7481   -1.1644    2.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0035   -2.2286    2.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6923   -2.4962    1.5114 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9997   -3.3553    0.3299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2367   -1.0767    1.0921 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1578   -1.0246    0.7218 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6377   -2.1794    0.3339 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0998    0.0623    0.6922 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7234    1.3082    1.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5455    1.4946    1.6466 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5901    2.3620    1.0730 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8210    2.1738    0.5794 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2712    0.9713    0.1240 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6242    0.7946   -0.4106 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7118    1.3507    0.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9925    1.2285   -0.1692 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2780    0.5375   -1.3172 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5857    0.4333   -1.7283 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2172   -0.0224   -2.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9003    0.1027   -1.5581 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3910   -0.1250    0.1776 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8632   -1.2963   -0.2784 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5978    0.1673    0.0881 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5672    2.3590   -2.1987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3006    1.2175   -2.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7451    0.5996   -2.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7234    2.2703   -0.1081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6604    2.1715   -1.8167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4328    2.3921   -0.0819 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2894   -0.0389   -1.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9559    0.6960   -1.0336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7881   -1.4915   -0.3527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1739    0.8358    1.6084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6815   -1.0642    2.5661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3407   -2.9792    2.9526 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0123   -2.9355    2.2549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1082   -3.4637    0.1528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6584   -4.4033    0.5698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4593   -3.0720   -0.5930 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3316   -0.5172    2.0797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9437    2.4086    1.8186 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5313    3.0182    0.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4779    1.8943    1.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7795    1.6949    0.4210 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1480   -0.3439   -1.4105 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4493   -0.5644   -2.9060 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0956   -0.3407   -2.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5977   -2.2011   -0.4021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5526    0.2614    0.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5966   -0.6902   -0.6181 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
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  2  0
 23 24  1  0
 23 25  1  0
 25 26  2  0
 19 27  2  0
 27 28  1  0
  6 29  1  0
 29  2  1  0
 11  5  1  0
 27 14  1  0
 26 20  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  1
  3 34  1  0
  3 35  1  0
  4 36  1  0
  4 37  1  0
  5 38  1  6
  6 39  1  1
  7 40  1  0
  8 41  1  0
  9 42  1  1
 10 43  1  0
 10 44  1  0
 10 45  1  0
 11 46  1  1
 16 47  1  0
 18 48  1  0
 21 49  1  0
 22 50  1  0
 24 51  1  0
 25 52  1  0
 26 53  1  0
 28 54  1  0
 29 55  1  0
 29 56  1  0
M  END

View in JSmol View NMR Assignments View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₄H₂₇NO₄

Average Mass

393.4830 Da

Monoisotopic Mass

393.19401 Da

IUPAC Name

3-[(1R,2R,4aS,6R,8aR)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-4-hydroxy-5-(4-hydroxyphenyl)-1,2-dihydropyridin-2-one

Traditional Name

3-[(1R,2R,4aS,6R,8aR)-2,6-dimethyl-1,2,4a,5,6,7,8,8a-octahydronaphthalene-1-carbonyl]-4-hydroxy-5-(4-hydroxyphenyl)-1H-pyridin-2-one

CAS Registry Number

Not Available

SMILES

[H][C@@]1(C)CC[C@]2([H])[C@@]([H])(C1)C=C[C@@]([H])(C)[C@@]2([H])C(=O)C1=C(O)C(=CN=C1O)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C24H27NO4/c1-13-3-10-18-16(11-13)5-4-14(2)20(18)23(28)21-22(27)19(12-25-24(21)29)15-6-8-17(26)9-7-15/h4-9,12-14,16,18,20,26H,3,10-11H2,1-2H3,(H2,25,27,29)/t13-,14-,16-,18-,20-/m1/s1

InChI Key

DONHJHODAKWCJS-SUQJSZPNSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, Dimethylsulfoxide-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, dmso, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, dmso, 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
Stagonosporopsis cucurbitacearum	NPAtlas	23496341

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	3.45	ALOGPS
logP	4.07	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	8.91	ChemAxon
pKa (Strongest Basic)	-4.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	86.63 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	113.83 m³·mol⁻¹	ChemAxon
Polarizability	43.67 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

NPA010281

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

29355673

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

71665575

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Didymellamide B (NP0011613)

MOL for NP0011613 (Didymellamide B)

3D MOL for NP0011613 (Didymellamide B)

3D SDF for NP0011613 (Didymellamide B)

3D-SDF for NP0011613 (Didymellamide B)

PDB for NP0011613 (Didymellamide B)

3D PDB for NP0011613 (Didymellamide B)

SMILES for NP0011613 (Didymellamide B)

INCHI for NP0011613 (Didymellamide B)

Structure for NP0011613 (Didymellamide B)

3D Structure for NP0011613 (Didymellamide B)