NP-MRD: Showing NP-Card for Phenalinolactone D (NP0009667)

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Record Information

Version

2.0

Created at

2021-01-05 19:16:05 UTC

Updated at

2021-07-15 17:03:55 UTC

NP-MRD ID

NP0009667

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Phenalinolactone D

Provided By

NPAtlas

Description

Phenalinolactone D is found in Streptomyces. Based on a literature review very few articles have been published on Phenalinolactone D.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012120333D          

103108  0  0  0  0            999 V2000
   -3.3688   -5.9052   -1.8252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8244   -4.6278   -1.7316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8447   -4.1062   -0.4611 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7179   -2.8458   -0.3891 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.0220   -1.5402    0.7794 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1095   -0.3271    0.4425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1134    0.9025    0.3852 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8277    1.6541    0.7200 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1035    3.1043    0.5812 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5927    3.6706   -0.5296 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6843    1.5331    0.8819 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

103108  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652307012120333D          

103108  0  0  0  0            999 V2000
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 50103  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0009667

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([C@@]([H])(O[H])OC1=O)[C@]1([H])C(=C([H])C([H])([H])[C@]2([H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])[C@]1([H])[C@@](C([H])([H])OC(=O)C3=C([H])C([H])=C(N3[H])C([H])([H])[H])(C([H])([H])O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(OC([H])([H])[H])C([H])([H])C3([H])[H])[C@]([H])(OC(=O)C([H])([H])[H])C([H])([H])C([H])([H])[C@@]21C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C38H53NO11/c1-20-8-12-26-36(5)17-15-28(49-23(4)40)38(19-47-33(42)24-10-9-21(2)39-24,18-46-29-13-11-25(45-7)22(3)48-29)27(36)14-16-37(26,6)31(20)30-32(41)35(44)50-34(30)43/h8-10,22,25-29,31,34,39,41,43H,11-19H2,1-7H3/t22-,25+,26-,27-,28+,29+,31-,34-,36-,37+,38-/m0/s1

> <INCHI_KEY>
ZIOIITMDKMWZOA-LHIKJTPQSA-N

> <FORMULA>
C38H53NO11

> <MOLECULAR_WEIGHT>
699.838

> <EXACT_MASS>
699.361861531

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
103

> <JCHEM_AVERAGE_POLARIZABILITY>
75.6016891667821

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(1S,2R,4aS,4bS,8R,8aR,10aS)-2-(acetyloxy)-8-[(2S)-2,4-dihydroxy-5-oxo-2,5-dihydrofuran-3-yl]-1-({[(2R,5R,6S)-5-methoxy-6-methyloxan-2-yl]oxy}methyl)-4a,7,8a-trimethyl-1,2,3,4,4a,4b,5,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]methyl 5-methyl-1H-pyrrole-2-carboxylate

> <ALOGPS_LOGP>
4.21

> <JCHEM_LOGP>
4.438172492999998

> <ALOGPS_LOGS>
-5.26

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.996645596644013

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.56010976295724

> <JCHEM_PKA_STRONGEST_BASIC>
-3.364906943818246

> <JCHEM_POLAR_SURFACE_AREA>
162.83999999999997

> <JCHEM_REFRACTIVITY>
183.18419999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.81e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(1S,2R,4aS,4bS,8R,8aR,10aS)-2-(acetyloxy)-8-[(2S)-2,4-dihydroxy-5-oxo-2H-furan-3-yl]-1-({[(2R,5R,6S)-5-methoxy-6-methyloxan-2-yl]oxy}methyl)-4a,7,8a-trimethyl-3,4,4b,5,8,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl 5-methyl-1H-pyrrole-2-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

103108  0  0  0  0  0  0  0  0999 V2000
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 37 86  1  0
 37 87  1  0
 38 88  1  1
 40 89  1  0
 40 90  1  0
 40 91  1  0
 41 92  1  0
 41 93  1  0
 42 94  1  0
 42 95  1  0
 43 96  1  6
 46 97  1  0
 46 98  1  0
 46 99  1  0
 49100  1  6
 50101  1  0
 50102  1  0
 50103  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -3.369  -5.905  -1.825  0.00  0.00           C+0
HETATM    2  O   UNK     0      -2.824  -4.628  -1.732  0.00  0.00           O+0
HETATM    3  C   UNK     0      -2.845  -4.106  -0.461  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.718  -2.846  -0.389  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.411  -2.239   0.958  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.022  -1.540   0.779  0.00  0.00           C+0
HETATM    7  O   UNK     0      -2.110  -0.327   0.443  0.00  0.00           O+0
HETATM    8  C   UNK     0      -2.113   0.903   0.385  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.828   1.654   0.720  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.103   3.104   0.581  0.00  0.00           C+0
HETATM   11  O   UNK     0      -1.593   3.671  -0.530  0.00  0.00           O+0
HETATM   12  C   UNK     0      -1.337   3.874  -1.817  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.259   3.408  -2.266  0.00  0.00           O+0
HETATM   14  C   UNK     0      -2.248   4.611  -2.733  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.985   4.816  -4.058  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.037   5.534  -4.628  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.934   5.753  -3.611  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.244   6.493  -3.736  0.00  0.00           C+0
HETATM   19  N   UNK     0      -3.424   5.189  -2.510  0.00  0.00           N+0
HETATM   20  C   UNK     0       0.381   0.982   0.361  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.659   0.506  -1.018  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.613  -0.666  -0.981  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.528  -0.783   0.165  0.00  0.00           C+0
HETATM   24  C   UNK     0       2.213  -1.970   1.095  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.924  -1.086  -0.411  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.978  -2.123  -1.441  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.258  -1.840  -2.733  0.00  0.00           C+0
HETATM   28  O   UNK     0       4.526  -0.581  -3.291  0.00  0.00           O+0
HETATM   29  C   UNK     0       4.262  -3.032  -3.546  0.00  0.00           C+0
HETATM   30  O   UNK     0       4.489  -3.106  -4.810  0.00  0.00           O+0
HETATM   31  O   UNK     0       3.977  -4.096  -2.725  0.00  0.00           O+0
HETATM   32  C   UNK     0       3.777  -3.579  -1.432  0.00  0.00           C+0
HETATM   33  O   UNK     0       2.455  -3.965  -1.117  0.00  0.00           O+0
HETATM   34  C   UNK     0       4.906  -1.244   0.694  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.788  -2.388   0.938  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.979  -0.194   1.516  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.074   0.943   1.183  0.00  0.00           C+0
HETATM   38  C   UNK     0       2.667   0.397   1.069  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.684   1.533   0.882  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.356   2.459  -0.131  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.568   2.323   2.156  0.00  0.00           C+0
HETATM   42  C   UNK     0       0.298   2.309   2.878  0.00  0.00           C+0
HETATM   43  C   UNK     0      -0.822   1.511   2.292  0.00  0.00           C+0
HETATM   44  O   UNK     0      -2.066   1.977   2.728  0.00  0.00           O+0
HETATM   45  C   UNK     0      -2.962   1.196   3.395  0.00  0.00           C+0
HETATM   46  C   UNK     0      -4.265   1.751   3.826  0.00  0.00           C+0
HETATM   47  O   UNK     0      -2.732  -0.002   3.669  0.00  0.00           O+0
HETATM   48  O   UNK     0      -1.233  -2.344  -0.021  0.00  0.00           O+0
HETATM   49  C   UNK     0      -1.471  -3.679   0.035  0.00  0.00           C+0
HETATM   50  C   UNK     0      -1.167  -4.340   1.357  0.00  0.00           C+0
HETATM   51  H   UNK     0      -3.306  -6.232  -2.882  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.840  -6.623  -1.151  0.00  0.00           H+0
HETATM   53  H   UNK     0      -4.475  -5.876  -1.598  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.299  -4.838   0.224  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.781  -3.071  -0.526  0.00  0.00           H+0
HETATM   56  H   UNK     0      -3.316  -2.157  -1.165  0.00  0.00           H+0
HETATM   57  H   UNK     0      -3.328  -3.059   1.688  0.00  0.00           H+0
HETATM   58  H   UNK     0      -4.155  -1.530   1.313  0.00  0.00           H+0
HETATM   59  H   UNK     0      -1.611  -1.653   1.840  0.00  0.00           H+0
HETATM   60  H   UNK     0      -2.479   1.361  -0.640  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.886   1.485   1.042  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.887   3.320   1.396  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.227   3.672   1.030  0.00  0.00           H+0
HETATM   64  H   UNK     0      -1.113   4.494  -4.629  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.124   5.852  -5.662  0.00  0.00           H+0
HETATM   66  H   UNK     0      -5.420   7.109  -2.829  0.00  0.00           H+0
HETATM   67  H   UNK     0      -5.258   7.132  -4.622  0.00  0.00           H+0
HETATM   68  H   UNK     0      -6.082   5.750  -3.757  0.00  0.00           H+0
HETATM   69  H   UNK     0      -3.901   5.204  -1.581  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.306  -0.028   0.928  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.233   0.183  -1.592  0.00  0.00           H+0
HETATM   72  H   UNK     0       1.107   1.350  -1.604  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.177  -0.561  -1.962  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.080  -1.629  -1.118  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.063  -2.673   1.179  0.00  0.00           H+0
HETATM   76  H   UNK     0       2.138  -1.618   2.176  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.303  -2.494   0.818  0.00  0.00           H+0
HETATM   78  H   UNK     0       4.209  -0.090  -0.878  0.00  0.00           H+0
HETATM   79  H   UNK     0       5.413  -0.325  -3.663  0.00  0.00           H+0
HETATM   80  H   UNK     0       4.502  -4.125  -0.792  0.00  0.00           H+0
HETATM   81  H   UNK     0       2.426  -4.777  -0.571  0.00  0.00           H+0
HETATM   82  H   UNK     0       6.688  -2.091   1.567  0.00  0.00           H+0
HETATM   83  H   UNK     0       5.320  -3.188   1.540  0.00  0.00           H+0
HETATM   84  H   UNK     0       6.279  -2.766   0.002  0.00  0.00           H+0
HETATM   85  H   UNK     0       5.665  -0.215   2.353  0.00  0.00           H+0
HETATM   86  H   UNK     0       4.119   1.670   2.018  0.00  0.00           H+0
HETATM   87  H   UNK     0       4.425   1.495   0.292  0.00  0.00           H+0
HETATM   88  H   UNK     0       2.457   0.095   2.154  0.00  0.00           H+0
HETATM   89  H   UNK     0       1.700   3.224  -0.532  0.00  0.00           H+0
HETATM   90  H   UNK     0       2.880   1.951  -0.931  0.00  0.00           H+0
HETATM   91  H   UNK     0       3.143   3.000   0.484  0.00  0.00           H+0
HETATM   92  H   UNK     0       2.346   1.908   2.869  0.00  0.00           H+0
HETATM   93  H   UNK     0       1.946   3.382   2.015  0.00  0.00           H+0
HETATM   94  H   UNK     0      -0.076   3.345   3.022  0.00  0.00           H+0
HETATM   95  H   UNK     0       0.389   1.924   3.940  0.00  0.00           H+0
HETATM   96  H   UNK     0      -0.730   0.443   2.501  0.00  0.00           H+0
HETATM   97  H   UNK     0      -4.330   1.830   4.931  0.00  0.00           H+0
HETATM   98  H   UNK     0      -5.069   1.038   3.526  0.00  0.00           H+0
HETATM   99  H   UNK     0      -4.399   2.757   3.411  0.00  0.00           H+0
HETATM  100  H   UNK     0      -0.759  -4.140  -0.738  0.00  0.00           H+0
HETATM  101  H   UNK     0      -1.984  -5.018   1.687  0.00  0.00           H+0
HETATM  102  H   UNK     0      -1.045  -3.572   2.139  0.00  0.00           H+0
HETATM  103  H   UNK     0      -0.207  -4.912   1.244  0.00  0.00           H+0
CONECT    1    2   51   52   53                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   49   54                                             
CONECT    4    3    5   55   56                                             
CONECT    5    4    6   57   58                                             
CONECT    6    5    7   48   59                                             
CONECT    7    6    8                                                       
CONECT    8    7    9   60   61                                             
CONECT    9    8   10   20   43                                             
CONECT   10    9   11   62   63                                             
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   19                                                  
CONECT   15   14   16   64                                                  
CONECT   16   15   17   65                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17   66   67   68                                             
CONECT   19   17   14   69                                                  
CONECT   20    9   21   39   70                                             
CONECT   21   20   22   71   72                                             
CONECT   22   21   23   73   74                                             
CONECT   23   22   24   25   38                                             
CONECT   24   23   75   76   77                                             
CONECT   25   23   26   34   78                                             
CONECT   26   25   27   32                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27   79                                                       
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33   26   80                                             
CONECT   33   32   81                                                       
CONECT   34   25   35   36                                                  
CONECT   35   34   82   83   84                                             
CONECT   36   34   37   85                                                  
CONECT   37   36   38   86   87                                             
CONECT   38   37   39   23   88                                             
CONECT   39   38   40   41   20                                             
CONECT   40   39   89   90   91                                             
CONECT   41   39   42   92   93                                             
CONECT   42   41   43   94   95                                             
CONECT   43   42   44    9   96                                             
CONECT   44   43   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45   97   98   99                                             
CONECT   47   45                                                            
CONECT   48    6   49                                                       
CONECT   49   48   50    3  100                                             
CONECT   50   49  101  102  103                                             
CONECT   51    1                                                            
CONECT   52    1                                                            
CONECT   53    1                                                            
CONECT   54    3                                                            
CONECT   55    4                                                            
CONECT   56    4                                                            
CONECT   57    5                                                            
CONECT   58    5                                                            
CONECT   59    6                                                            
CONECT   60    8                                                            
CONECT   61    8                                                            
CONECT   62   10                                                            
CONECT   63   10                                                            
CONECT   64   15                                                            
CONECT   65   16                                                            
CONECT   66   18                                                            
CONECT   67   18                                                            
CONECT   68   18                                                            
CONECT   69   19                                                            
CONECT   70   20                                                            
CONECT   71   21                                                            
CONECT   72   21                                                            
CONECT   73   22                                                            
CONECT   74   22                                                            
CONECT   75   24                                                            
CONECT   76   24                                                            
CONECT   77   24                                                            
CONECT   78   25                                                            
CONECT   79   28                                                            
CONECT   80   32                                                            
CONECT   81   33                                                            
CONECT   82   35                                                            
CONECT   83   35                                                            
CONECT   84   35                                                            
CONECT   85   36                                                            
CONECT   86   37                                                            
CONECT   87   37                                                            
CONECT   88   38                                                            
CONECT   89   40                                                            
CONECT   90   40                                                            
CONECT   91   40                                                            
CONECT   92   41                                                            
CONECT   93   41                                                            
CONECT   94   42                                                            
CONECT   95   42                                                            
CONECT   96   43                                                            
CONECT   97   46                                                            
CONECT   98   46                                                            
CONECT   99   46                                                            
CONECT  100   49                                                            
CONECT  101   50                                                            
CONECT  102   50                                                            
CONECT  103   50                                                            
MASTER        0    0    0    0    0    0    0    0  103    0  216    0
END

RDKit          3D

103108  0  0  0  0  0  0  0  0999 V2000
   -3.3688   -5.9052   -1.8252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8244   -4.6278   -1.7316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8447   -4.1062   -0.4611 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7179   -2.8458   -0.3891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4107   -2.2391    0.9584 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0220   -1.5402    0.7794 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1095   -0.3271    0.4425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1134    0.9025    0.3852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8277    1.6541    0.7200 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1035    3.1043    0.5812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5927    3.6706   -0.5296 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3369    3.8737   -1.8167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2590    3.4078   -2.2656 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2478    4.6112   -2.7335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9853    4.8157   -4.0579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0372    5.5341   -4.6279 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9339    5.7531   -3.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2442    6.4926   -3.7363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4242    5.1892   -2.5097 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3814    0.9816    0.3609 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6594    0.5061   -1.0182 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6134   -0.6662   -0.9812 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5280   -0.7825    0.1653 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2132   -1.9703    1.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9235   -1.0864   -0.4109 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9785   -2.1235   -1.4408 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2578   -1.8397   -2.7330 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5255   -0.5813   -3.2910 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2619   -3.0316   -3.5459 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4886   -3.1061   -4.8096 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9770   -4.0965   -2.7252 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7771   -3.5786   -1.4324 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4555   -3.9646   -1.1167 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9060   -1.2436    0.6936 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7878   -2.3879    0.9381 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9795   -0.1941    1.5158 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0740    0.9426    1.1828 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6667    0.3970    1.0695 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6843    1.5331    0.8819 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3560    2.4594   -0.1313 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5682    2.3229    2.1565 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2975    2.3090    2.8775 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8217    1.5110    2.2921 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0661    1.9767    2.7282 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9622    1.1964    3.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2647    1.7514    3.8256 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7317   -0.0024    3.6690 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2328   -2.3441   -0.0211 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4710   -3.6794    0.0348 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1671   -4.3397    1.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3059   -6.2318   -2.8825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8399   -6.6227   -1.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4747   -5.8764   -1.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0763    3.3455    3.0217 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3892    1.9237    3.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7303    0.4429    2.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3299    1.8300    4.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0694    1.0377    3.5262 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9842   -5.0181    1.6870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0451   -3.5721    2.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2068   -4.9123    1.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
[(2R,4AS,4BS,8R,8ar,10as)-2-(acetyloxy)-8-(2,4-dihydroxy-5-oxo-2,5-dihydrofuran-3-yl)-1-({[(2R,5R,6S)-5-methoxy-6-methyloxan-2-yl]oxy}methyl)-4a,7,8a-trimethyl-1,2,3,4,4a,4b,5,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]methyl 5-methyl-1H-pyrrole-2-carboxylic acid	Generator

Chemical Formula

C₃₈H₅₃NO₁₁

Average Mass

699.8380 Da

Monoisotopic Mass

699.36186 Da

IUPAC Name

[(1S,2R,4aS,4bS,8R,8aR,10aS)-2-(acetyloxy)-8-[(2S)-2,4-dihydroxy-5-oxo-2,5-dihydrofuran-3-yl]-1-({[(2R,5R,6S)-5-methoxy-6-methyloxan-2-yl]oxy}methyl)-4a,7,8a-trimethyl-1,2,3,4,4a,4b,5,8,8a,9,10,10a-dodecahydrophenanthren-1-yl]methyl 5-methyl-1H-pyrrole-2-carboxylate

Traditional Name

[(1S,2R,4aS,4bS,8R,8aR,10aS)-2-(acetyloxy)-8-[(2S)-2,4-dihydroxy-5-oxo-2H-furan-3-yl]-1-({[(2R,5R,6S)-5-methoxy-6-methyloxan-2-yl]oxy}methyl)-4a,7,8a-trimethyl-3,4,4b,5,8,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl 5-methyl-1H-pyrrole-2-carboxylate

CAS Registry Number

Not Available

SMILES

CO[C@@H]1CC[C@H](OCC2(COC(=O)C3=CC=C(C)N3)[C@@H](CC[C@]3(C)[C@@H]2CC[C@]2(C)[C@H]3CC=C(C)[C@H]2C2=C(O)C(=O)OC2O)OC(C)=O)O[C@H]1C

InChI Identifier

InChI=1S/C38H53NO11/c1-20-8-12-26-36(5)17-15-28(49-23(4)40)38(19-47-33(42)24-10-9-21(2)39-24,18-46-29-13-11-25(45-7)22(3)48-29)27(36)14-16-37(26,6)31(20)30-32(41)35(44)50-34(30)43/h8-10,22,25-29,31,34,39,41,43H,11-19H2,1-7H3/t22-,25+,26-,27-,28+,29+,31-,34?,36-,37+,38?/m0/s1

InChI Key

ZIOIITMDKMWZOA-LHIKJTPQSA-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
Streptomyces	NPAtlas	21179045

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	4.21	ALOGPS
logP	4.44	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	8.56	ChemAxon
pKa (Strongest Basic)	-3.4	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	162.84 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	183.18 m³·mol⁻¹	ChemAxon
Polarizability	75.6 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA019657

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78441539

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139292173

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Phenalinolactone D (NP0009667)

MOL for NP0009667 (Phenalinolactone D)

3D MOL for NP0009667 (Phenalinolactone D)

3D SDF for NP0009667 (Phenalinolactone D)

3D-SDF for NP0009667 (Phenalinolactone D)

PDB for NP0009667 (Phenalinolactone D)

3D PDB for NP0009667 (Phenalinolactone D)

SMILES for NP0009667 (Phenalinolactone D)

INCHI for NP0009667 (Phenalinolactone D)

Structure for NP0009667 (Phenalinolactone D)

3D Structure for NP0009667 (Phenalinolactone D)