NP-MRD: Showing NP-Card for S-15183a (NP0003776)

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Record Information

Version

1.0

Created at

2020-12-09 00:56:05 UTC

Updated at

2021-07-15 16:47:21 UTC

NP-MRD ID

NP0003776

Secondary Accession Numbers

None

Natural Product Identification

Common Name

S-15183a

Provided By

NPAtlas

Description

S-15183a is found in Zopfiella, Zopfiella inermis and Zopfiella inermis SANK 15183. It was first documented in 2001 (PMID: 11480884). Based on a literature review very few articles have been published on 3-heptyl-7-methyl-6,8-dioxo-7,8-dihydro-6H-isochromen-7-yl octanoate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242117503D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306242117503D          

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  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
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  8  9  2  0  0  0  0
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 25 65  1  0  0  0  0
 27 66  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0003776

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C2C(=C([H])C(=O)[C@@](OC(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])(C2=O)C([H])([H])[H])C([H])=C(O1)C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C25H36O5/c1-4-6-8-10-12-14-20-16-19-17-22(26)25(3,24(28)21(19)18-29-20)30-23(27)15-13-11-9-7-5-2/h16-18H,4-15H2,1-3H3/t25-/m1/s1

> <INCHI_KEY>
YMXPNDJGGNEMOH-UHFFFAOYSA-N

> <FORMULA>
C25H36O5

> <MOLECULAR_WEIGHT>
416.558

> <EXACT_MASS>
416.256274259

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_POLARIZABILITY>
48.78482041302961

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(7R)-3-heptyl-7-methyl-6,8-dioxo-7,8-dihydro-6H-isochromen-7-yl octanoate

> <ALOGPS_LOGP>
6.14

> <JCHEM_LOGP>
6.474081498666666

> <ALOGPS_LOGS>
-6.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-5.220235760731217

> <JCHEM_POLAR_SURFACE_AREA>
69.67000000000002

> <JCHEM_REFRACTIVITY>
119.96719999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.00e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(7R)-3-heptyl-7-methyl-6,8-dioxoisochromen-7-yl octanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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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      -7.721   2.643  -0.076  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.319   2.391  -1.484  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.831   1.064  -1.838  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.625   0.415  -1.406  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.181   0.080  -0.069  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.834   1.147   0.906  0.00  0.00           C+0
HETATM    7  C   UNK     0      -4.358   0.507   2.228  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.147  -0.324   1.950  0.00  0.00           C+0
HETATM    9  O   UNK     0      -1.998   0.194   1.956  0.00  0.00           O+0
HETATM   10  O   UNK     0      -3.199  -1.683   1.673  0.00  0.00           O+0
HETATM   11  C   UNK     0      -2.070  -2.459   1.421  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.567  -3.887   1.155  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.138  -2.530   2.567  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.525  -3.064   3.630  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.211  -1.997   2.484  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.724  -1.500   1.370  0.00  0.00           C+0
HETATM   17  C   UNK     0       2.083  -0.969   1.311  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.534  -0.488   0.165  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.922   0.056   0.099  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.691  -0.747  -0.914  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.118  -0.279  -1.039  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.144   1.147  -1.472  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.561   1.675  -1.626  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.330   1.592  -0.338  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.727   2.140  -0.572  0.00  0.00           C+0
HETATM   26  O   UNK     0       1.745  -0.476  -0.984  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.465  -0.966  -0.964  0.00  0.00           C+0
HETATM   28  C   UNK     0      -0.074  -1.473   0.155  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.416  -1.992   0.189  0.00  0.00           C+0
HETATM   30  O   UNK     0      -2.055  -2.045  -0.892  0.00  0.00           O+0
HETATM   31  H   UNK     0      -8.769   3.089  -0.009  0.00  0.00           H+0
HETATM   32  H   UNK     0      -7.807   1.729   0.548  0.00  0.00           H+0
HETATM   33  H   UNK     0      -7.104   3.449   0.415  0.00  0.00           H+0
HETATM   34  H   UNK     0      -6.630   3.221  -1.866  0.00  0.00           H+0
HETATM   35  H   UNK     0      -8.252   2.602  -2.116  0.00  0.00           H+0
HETATM   36  H   UNK     0      -7.740   0.345  -1.716  0.00  0.00           H+0
HETATM   37  H   UNK     0      -6.790   1.034  -3.010  0.00  0.00           H+0
HETATM   38  H   UNK     0      -4.713   0.911  -1.939  0.00  0.00           H+0
HETATM   39  H   UNK     0      -5.594  -0.598  -2.009  0.00  0.00           H+0
HETATM   40  H   UNK     0      -4.229  -0.575  -0.121  0.00  0.00           H+0
HETATM   41  H   UNK     0      -5.879  -0.657   0.457  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.958   1.700   0.484  0.00  0.00           H+0
HETATM   43  H   UNK     0      -5.555   1.872   1.201  0.00  0.00           H+0
HETATM   44  H   UNK     0      -5.165  -0.171   2.549  0.00  0.00           H+0
HETATM   45  H   UNK     0      -4.162   1.283   2.985  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.971  -4.281   2.109  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.743  -4.503   0.755  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.400  -3.804   0.447  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.861  -1.987   3.355  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.697  -0.975   2.196  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.836   1.136  -0.213  0.00  0.00           H+0
HETATM   52  H   UNK     0       4.387  -0.049   1.093  0.00  0.00           H+0
HETATM   53  H   UNK     0       4.705  -1.825  -0.674  0.00  0.00           H+0
HETATM   54  H   UNK     0       4.200  -0.673  -1.930  0.00  0.00           H+0
HETATM   55  H   UNK     0       6.568  -0.426  -0.014  0.00  0.00           H+0
HETATM   56  H   UNK     0       6.622  -0.945  -1.782  0.00  0.00           H+0
HETATM   57  H   UNK     0       5.596   1.264  -2.405  0.00  0.00           H+0
HETATM   58  H   UNK     0       5.666   1.767  -0.683  0.00  0.00           H+0
HETATM   59  H   UNK     0       8.079   1.126  -2.421  0.00  0.00           H+0
HETATM   60  H   UNK     0       7.523   2.741  -1.920  0.00  0.00           H+0
HETATM   61  H   UNK     0       8.468   0.526  -0.035  0.00  0.00           H+0
HETATM   62  H   UNK     0       7.857   2.208   0.433  0.00  0.00           H+0
HETATM   63  H   UNK     0      10.519   1.412  -0.314  0.00  0.00           H+0
HETATM   64  H   UNK     0       9.914   3.051   0.056  0.00  0.00           H+0
HETATM   65  H   UNK     0       9.892   2.415  -1.643  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.130  -0.952  -1.850  0.00  0.00           H+0
CONECT    1    2   31   32   33                                             
CONECT    2    1    3   34   35                                             
CONECT    3    2    4   36   37                                             
CONECT    4    3    5   38   39                                             
CONECT    5    4    6   40   41                                             
CONECT    6    5    7   42   43                                             
CONECT    7    6    8   44   45                                             
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   13   29                                             
CONECT   12   11   46   47   48                                             
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   49                                                  
CONECT   16   15   17   28                                                  
CONECT   17   16   18   50                                                  
CONECT   18   17   19   26                                                  
CONECT   19   18   20   51   52                                             
CONECT   20   19   21   53   54                                             
CONECT   21   20   22   55   56                                             
CONECT   22   21   23   57   58                                             
CONECT   23   22   24   59   60                                             
CONECT   24   23   25   61   62                                             
CONECT   25   24   63   64   65                                             
CONECT   26   18   27                                                       
CONECT   27   26   28   66                                                  
CONECT   28   27   29   16                                                  
CONECT   29   28   30   11                                                  
CONECT   30   29                                                            
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    2                                                            
CONECT   35    2                                                            
CONECT   36    3                                                            
CONECT   37    3                                                            
CONECT   38    4                                                            
CONECT   39    4                                                            
CONECT   40    5                                                            
CONECT   41    5                                                            
CONECT   42    6                                                            
CONECT   43    6                                                            
CONECT   44    7                                                            
CONECT   45    7                                                            
CONECT   46   12                                                            
CONECT   47   12                                                            
CONECT   48   12                                                            
CONECT   49   15                                                            
CONECT   50   17                                                            
CONECT   51   19                                                            
CONECT   52   19                                                            
CONECT   53   20                                                            
CONECT   54   20                                                            
CONECT   55   21                                                            
CONECT   56   21                                                            
CONECT   57   22                                                            
CONECT   58   22                                                            
CONECT   59   23                                                            
CONECT   60   23                                                            
CONECT   61   24                                                            
CONECT   62   24                                                            
CONECT   63   25                                                            
CONECT   64   25                                                            
CONECT   65   25                                                            
CONECT   66   27                                                            
MASTER        0    0    0    0    0    0    0    0   66    0  134    0
END

RDKit          3D

66 67  0  0  0  0  0  0  0  0999 V2000
   -7.7213    2.6434   -0.0762 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3190    2.3910   -1.4842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8314    1.0640   -1.8377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6251    0.4148   -1.4062 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1812    0.0795   -0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8338    1.1466    0.9057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3579    0.5066    2.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1465   -0.3244    1.9495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9978    0.1935    1.9560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1985   -1.6828    1.6731 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0696   -2.4588    1.4205 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.5669   -3.8869    1.1553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1377   -2.5300    2.5675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5253   -3.0636    3.6304 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2109   -1.9966    2.4838 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7244   -1.4995    1.3700 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0831   -0.9687    1.3107 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5339   -0.4879    0.1653 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9216    0.0559    0.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6915   -0.7472   -0.9136 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1176   -0.2794   -1.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1442    1.1467   -1.4715 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5609    1.6745   -1.6260 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3304    1.5917   -0.3380 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7274    2.1396   -0.5722 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7452   -0.4759   -0.9841 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4649   -0.9664   -0.9643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0735   -1.4733    0.1554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4162   -1.9917    0.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0547   -2.0446   -0.8920 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7693    3.0893   -0.0087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8068    1.7288    0.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1037    3.4492    0.4151 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6303    3.2206   -1.8661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2515    2.6020   -2.1164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7403    0.3452   -1.7155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7901    1.0342   -3.0104 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7131    0.9110   -1.9391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5936   -0.5978   -2.0093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2290   -0.5749   -0.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8793   -0.6573    0.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9579    1.6999    0.4836 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5549    1.8718    1.2013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1645   -0.1711    2.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1624    1.2829    2.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9710   -4.2811    2.1089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7431   -4.5029    0.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3997   -3.8041    0.4467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8614   -1.9870    3.3552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6973   -0.9745    2.1964 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8363    1.1361   -0.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3872   -0.0494    1.0925 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7047   -1.8247   -0.6736 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2004   -0.6729   -1.9299 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5679   -0.4263   -0.0142 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6222   -0.9449   -1.7818 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5964    1.2644   -2.4046 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6663    1.7668   -0.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0787    1.1260   -2.4208 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5230    2.7412   -1.9196 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4676    0.5261   -0.0348 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8567    2.2075    0.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5193    1.4117   -0.3139 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9136    3.0508    0.0557 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8920    2.4147   -1.6429 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1299   -0.9523   -1.8498 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  1  0
  8  9  2  0
  8 10  1  0
 11 10  1  1
 11 12  1  0
 11 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 18 26  1  0
 26 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 29 11  1  0
 28 16  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  2 34  1  0
  2 35  1  0
  3 36  1  0
  3 37  1  0
  4 38  1  0
  4 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  0
  6 43  1  0
  7 44  1  0
  7 45  1  0
 12 46  1  0
 12 47  1  0
 12 48  1  0
 15 49  1  0
 17 50  1  0
 19 51  1  0
 19 52  1  0
 20 53  1  0
 20 54  1  0
 21 55  1  0
 21 56  1  0
 22 57  1  0
 22 58  1  0
 23 59  1  0
 23 60  1  0
 24 61  1  0
 24 62  1  0
 25 63  1  0
 25 64  1  0
 25 65  1  0
 27 66  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
3-Heptyl-7-methyl-6,8-dioxo-7,8-dihydro-6H-isochromen-7-yl octanoic acid	Generator

Chemical Formula

C₂₅H₃₆O₅

Average Mass

416.5580 Da

Monoisotopic Mass

416.25627 Da

IUPAC Name

(7R)-3-heptyl-7-methyl-6,8-dioxo-7,8-dihydro-6H-isochromen-7-yl octanoate

Traditional Name

(7R)-3-heptyl-7-methyl-6,8-dioxoisochromen-7-yl octanoate

CAS Registry Number

Not Available

SMILES

CCCCCCCC(=O)OC1(C)C(=O)C=C2C=C(CCCCCCC)OC=C2C1=O

InChI Identifier

InChI=1S/C25H36O5/c1-4-6-8-10-12-14-20-16-19-17-22(26)25(3,24(28)21(19)18-29-20)30-23(27)15-13-11-9-7-5-2/h16-18H,4-15H2,1-3H3

InChI Key

YMXPNDJGGNEMOH-UHFFFAOYSA-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
Zopfiella	NPAtlas	11480884
Zopfiella inermis	LOTUS Database	35616633
Zopfiella inermis SANK 15183	Fungi	KNApSAcK

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as azaphilones. These are a structurally variable family of fungal polyketide metabolites possessing a highly oxygenated pyranoquinone bicyclic core, usually known as isochromene, and a quaternary carbon center.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Azaphilones

Sub Class

Not Available

Direct Parent

Azaphilones

Alternative Parents

Substituents

Azaphilone
Fatty acid ester
Alpha-acyloxy ketone
Cyclohexenone
Fatty acyl
Pyran
Vinylogous ester
Cyclic ketone
Ketone
Carboxylic acid ester
Oxacycle
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic oxygen compound
Organooxygen compound
Aldehyde
Hydrocarbon derivative
Carbonyl group
Organic oxide
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	6.14	ALOGPS
logP	6.47	ChemAxon
logS	-6.1	ALOGPS
pKa (Strongest Basic)	-5.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	69.67 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	119.97 m³·mol⁻¹	ChemAxon
Polarizability	48.78 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA009759

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8107370

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9931740

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kono K, Tanaka M, Ono Y, Hosoya T, Ogita T, Kohama T: S-15183a and b, new sphingosine kinase inhibitors, produced by a fungus. J Antibiot (Tokyo). 2001 May;54(5):415-20. doi: 10.7164/antibiotics.54.415. [PubMed:11480884 ]

Showing NP-Card for S-15183a (NP0003776)

MOL for NP0003776 (S-15183a)

3D MOL for NP0003776 (S-15183a)

3D SDF for NP0003776 (S-15183a)

3D-SDF for NP0003776 (S-15183a)

PDB for NP0003776 (S-15183a)

3D PDB for NP0003776 (S-15183a)

SMILES for NP0003776 (S-15183a)

INCHI for NP0003776 (S-15183a)

Structure for NP0003776 (S-15183a)

3D Structure for NP0003776 (S-15183a)