NP-MRD: Showing NP-Card for Perenniporide B (NP0010918)

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Record Information

Version

2.0

Created at

2021-01-05 20:43:03 UTC

Updated at

2021-07-15 17:07:27 UTC

NP-MRD ID

NP0010918

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Perenniporide B

Provided By

NPAtlas

Description

PERENNIPORIDE B belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings. Perenniporide B is found in Perenniporia sp. Based on a literature review very few articles have been published on PERENNIPORIDE B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242121123D          

 48 49  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306242121123D          

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  1 29  1  0  0  0  0
  2 30  1  0  0  0  0
  2 31  1  0  0  0  0
  6 32  1  0  0  0  0
  6 33  1  0  0  0  0
  6 34  1  0  0  0  0
  7 35  1  0  0  0  0
 11 36  1  0  0  0  0
 14 37  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  1  0  0  0
 22 45  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0010918

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=O)C([H])=C(OC([H])([H])[H])[C@](O[H])(C2=C([H])C(OC([H])([H])[H])=C1C([H])([H])C([H])([H])[H])C([H])([H])[C@@]([H])(O[H])C(=O)OC([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C18H22O8/c1-5-9-13(24-2)6-10-15(16(9)21)11(19)7-14(25-3)18(10,23)8-12(20)17(22)26-4/h6-7,12,20-21,23H,5,8H2,1-4H3/t12-,18-/m1/s1

> <INCHI_KEY>
WZZOARZEYMJHRI-KZULUSFZSA-N

> <FORMULA>
C18H22O8

> <MOLECULAR_WEIGHT>
366.366

> <EXACT_MASS>
366.131467668

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
36.778740947087975

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (2R)-3-[(1R)-6-ethyl-1,5-dihydroxy-2,7-dimethoxy-4-oxo-1,4-dihydronaphthalen-1-yl]-2-hydroxypropanoate

> <ALOGPS_LOGP>
0.85

> <JCHEM_LOGP>
0.9222386009999994

> <ALOGPS_LOGS>
-2.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.303405299368386

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.87730672599488

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8543545353044513

> <JCHEM_POLAR_SURFACE_AREA>
122.52000000000001

> <JCHEM_REFRACTIVITY>
93.15759999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.92e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2R)-3-[(1R)-6-ethyl-1,5-dihydroxy-2,7-dimethoxy-4-oxonaphthalen-1-yl]-2-hydroxypropanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 48 49  0  0  0  0  0  0  0  0999 V2000
   -4.5417    1.2096   -2.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5683    0.4088   -0.9648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1823    0.0650   -0.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3593    0.9784    0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8446    2.2584    0.2660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1107    3.2996    0.8631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0750    0.6523    0.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6040   -0.6247    0.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3907   -1.5706   -0.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6785   -1.2382   -0.6864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4853   -2.1511   -1.2757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8537   -2.9127   -0.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5175   -3.8403   -0.9326 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4669   -3.2105    0.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2088   -2.2666    0.6207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4607   -2.6866    1.0476 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5153   -3.7591    1.9813 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8194   -0.8653    0.7993 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7561   -0.5496    2.1737 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7075    0.1114    0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1479    0.1157    0.3506 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8841   -0.9952    0.0695 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7540    1.2683   -0.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7660    1.1316   -1.1096 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1963    2.5285   -0.2786 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6994    3.6756   -0.9374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0235    0.6748   -3.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0576    2.1817   -2.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4954    1.4239   -2.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0984    0.9583   -0.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1316   -0.5303   -1.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8066    4.1359    1.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3310    3.7159    0.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5905    2.9731    1.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5140    1.4467    0.9719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4234   -3.0780   -1.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8458   -4.2290   -0.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5771   -3.9566    2.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0693   -4.6850    1.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9262   -3.5295    2.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5169   -0.9405    2.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    1.1385    0.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5353    0.0259   -1.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2938    0.3450    1.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7122   -1.0618    0.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8539    4.2898   -1.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3294    4.2939   -0.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3194    3.3747   -1.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  9 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 10  3  1  0
 18  8  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  6 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
 11 36  1  0
 14 37  1  0
 17 38  1  0
 17 39  1  0
 17 40  1  0
 19 41  1  0
 20 42  1  0
 20 43  1  0
 21 44  1  1
 22 45  1  0
 26 46  1  0
 26 47  1  0
 26 48  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      -4.542   1.210  -2.243  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.568   0.409  -0.965  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.182   0.065  -0.509  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.359   0.978   0.087  0.00  0.00           C+0
HETATM    5  O   UNK     0      -2.845   2.258   0.266  0.00  0.00           O+0
HETATM    6  C   UNK     0      -2.111   3.300   0.863  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.075   0.652   0.506  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.604  -0.625   0.323  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.391  -1.571  -0.267  0.00  0.00           C+0
HETATM   10  C   UNK     0      -2.679  -1.238  -0.686  0.00  0.00           C+0
HETATM   11  O   UNK     0      -3.485  -2.151  -1.276  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.854  -2.913  -0.404  0.00  0.00           C+0
HETATM   13  O   UNK     0      -1.518  -3.840  -0.933  0.00  0.00           O+0
HETATM   14  C   UNK     0       0.467  -3.211   0.068  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.209  -2.267   0.621  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.461  -2.687   1.048  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.515  -3.759   1.981  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.819  -0.865   0.799  0.00  0.00           C+0
HETATM   19  O   UNK     0       0.756  -0.550   2.174  0.00  0.00           O+0
HETATM   20  C   UNK     0       1.708   0.111   0.086  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.148   0.116   0.351  0.00  0.00           C+0
HETATM   22  O   UNK     0       3.884  -0.995   0.070  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.754   1.268  -0.386  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.766   1.132  -1.110  0.00  0.00           O+0
HETATM   25  O   UNK     0       3.196   2.529  -0.279  0.00  0.00           O+0
HETATM   26  C   UNK     0       3.699   3.676  -0.937  0.00  0.00           C+0
HETATM   27  H   UNK     0      -5.024   0.675  -3.097  0.00  0.00           H+0
HETATM   28  H   UNK     0      -5.058   2.182  -2.090  0.00  0.00           H+0
HETATM   29  H   UNK     0      -3.495   1.424  -2.559  0.00  0.00           H+0
HETATM   30  H   UNK     0      -5.098   0.958  -0.153  0.00  0.00           H+0
HETATM   31  H   UNK     0      -5.132  -0.530  -1.141  0.00  0.00           H+0
HETATM   32  H   UNK     0      -2.807   4.136   1.158  0.00  0.00           H+0
HETATM   33  H   UNK     0      -1.331   3.716   0.173  0.00  0.00           H+0
HETATM   34  H   UNK     0      -1.591   2.973   1.784  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.514   1.447   0.972  0.00  0.00           H+0
HETATM   36  H   UNK     0      -3.423  -3.078  -1.522  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.846  -4.229  -0.037  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.577  -3.957   2.206  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.069  -4.685   1.567  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.926  -3.530   2.905  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.517  -0.941   2.665  0.00  0.00           H+0
HETATM   42  H   UNK     0       1.322   1.139   0.338  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.535   0.026  -1.040  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.294   0.345   1.445  0.00  0.00           H+0
HETATM   45  H   UNK     0       4.712  -1.062   0.574  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.854   4.290  -1.339  0.00  0.00           H+0
HETATM   47  H   UNK     0       4.329   4.294  -0.261  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.319   3.375  -1.794  0.00  0.00           H+0
CONECT    1    2   27   28   29                                             
CONECT    2    1    3   30   31                                             
CONECT    3    2    4   10                                                  
CONECT    4    3    5    7                                                  
CONECT    5    4    6                                                       
CONECT    6    5   32   33   34                                             
CONECT    7    4    8   35                                                  
CONECT    8    7    9   18                                                  
CONECT    9    8   10   12                                                  
CONECT   10    9   11    3                                                  
CONECT   11   10   36                                                       
CONECT   12    9   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   37                                                  
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16   38   39   40                                             
CONECT   18   15   19   20    8                                             
CONECT   19   18   41                                                       
CONECT   20   18   21   42   43                                             
CONECT   21   20   22   23   44                                             
CONECT   22   21   45                                                       
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26                                                       
CONECT   26   25   46   47   48                                             
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    2                                                            
CONECT   31    2                                                            
CONECT   32    6                                                            
CONECT   33    6                                                            
CONECT   34    6                                                            
CONECT   35    7                                                            
CONECT   36   11                                                            
CONECT   37   14                                                            
CONECT   38   17                                                            
CONECT   39   17                                                            
CONECT   40   17                                                            
CONECT   41   19                                                            
CONECT   42   20                                                            
CONECT   43   20                                                            
CONECT   44   21                                                            
CONECT   45   22                                                            
CONECT   46   26                                                            
CONECT   47   26                                                            
CONECT   48   26                                                            
MASTER        0    0    0    0    0    0    0    0   48    0   98    0
END

RDKit          3D

48 49  0  0  0  0  0  0  0  0999 V2000
   -4.5417    1.2096   -2.2426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5683    0.4088   -0.9648 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1823    0.0650   -0.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3593    0.9784    0.0870 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8446    2.2584    0.2660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1107    3.2996    0.8631 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0750    0.6523    0.5065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6040   -0.6247    0.3226 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3907   -1.5706   -0.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6785   -1.2382   -0.6864 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4853   -2.1511   -1.2757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8537   -2.9127   -0.4043 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5175   -3.8403   -0.9326 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4669   -3.2105    0.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2088   -2.2666    0.6207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4607   -2.6866    1.0476 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5153   -3.7591    1.9813 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8194   -0.8653    0.7993 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7561   -0.5496    2.1737 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7075    0.1114    0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1479    0.1157    0.3506 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.8841   -0.9952    0.0695 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7540    1.2683   -0.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7660    1.1316   -1.1096 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1963    2.5285   -0.2786 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6994    3.6756   -0.9374 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0235    0.6748   -3.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0576    2.1817   -2.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4954    1.4239   -2.5595 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0984    0.9583   -0.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1316   -0.5303   -1.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8066    4.1359    1.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3310    3.7159    0.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5905    2.9731    1.7837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5140    1.4467    0.9719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4234   -3.0780   -1.5221 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8458   -4.2290   -0.0374 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5771   -3.9566    2.2058 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0693   -4.6850    1.5669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9262   -3.5295    2.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5169   -0.9405    2.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3222    1.1385    0.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5353    0.0259   -1.0402 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2938    0.3450    1.4446 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7122   -1.0618    0.5738 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8539    4.2898   -1.3386 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3294    4.2939   -0.2614 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3194    3.3747   -1.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  4  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
  9 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 15 18  1  0
 18 19  1  1
 18 20  1  0
 20 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 10  3  1  0
 18  8  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  2 30  1  0
  2 31  1  0
  6 32  1  0
  6 33  1  0
  6 34  1  0
  7 35  1  0
 11 36  1  0
 14 37  1  0
 17 38  1  0
 17 39  1  0
 17 40  1  0
 19 41  1  0
 20 42  1  0
 20 43  1  0
 21 44  1  1
 22 45  1  0
 26 46  1  0
 26 47  1  0
 26 48  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Methyl (2R)-3-[(1R)-6-ethyl-1,5-dihydroxy-2,7-dimethoxy-4-oxo-1,4-dihydronaphthalen-1-yl]-2-hydroxypropanoic acid	Generator

Chemical Formula

C₁₈H₂₂O₈

Average Mass

366.3660 Da

Monoisotopic Mass

366.13147 Da

IUPAC Name

methyl (2R)-3-[(1R)-6-ethyl-1,5-dihydroxy-2,7-dimethoxy-4-oxo-1,4-dihydronaphthalen-1-yl]-2-hydroxypropanoate

Traditional Name

methyl (2R)-3-[(1R)-6-ethyl-1,5-dihydroxy-2,7-dimethoxy-4-oxonaphthalen-1-yl]-2-hydroxypropanoate

CAS Registry Number

Not Available

SMILES

CCC1=C(OC)C=C2C(C(=O)C=C(OC)[C@@]2(O)C[C@@H](O)C(=O)OC)=C1O

InChI Identifier

InChI=1S/C18H22O8/c1-5-9-13(24-2)6-10-15(16(9)21)11(19)7-14(25-3)18(10,23)8-12(20)17(22)26-4/h6-7,12,20-21,23H,5,8H2,1-4H3/t12-,18-/m1/s1

InChI Key

WZZOARZEYMJHRI-KZULUSFZSA-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
Perenniporia sp.	NPAtlas	22731892

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthalenes. Naphthalenes are compounds containing a naphthalene moiety, which consists of two fused benzene rings.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Naphthalenes

Sub Class

Not Available

Direct Parent

Naphthalenes

Alternative Parents

Substituents

Naphthalene
Anisole
Phenol ether
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
Alkyl aryl ether
Fatty acid ester
Phenol
Fatty acyl
Vinylogous ester
Vinylogous acid
Methyl ester
Tertiary alcohol
Ketone
Carboxylic acid ester
Secondary alcohol
Monocarboxylic acid or derivatives
Ether
Carboxylic acid derivative
Organooxygen compound
Alcohol
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Organic oxide
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	0.85	ALOGPS
logP	0.92	ChemAxon
logS	-2.9	ALOGPS
pKa (Strongest Acidic)	8.88	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	122.52 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	93.16 m³·mol⁻¹	ChemAxon
Polarizability	36.78 Å³	ChemAxon
Number of Rings	2	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

NPA019873

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

31147566

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

60199564

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Perenniporide B (NP0010918)

MOL for NP0010918 (Perenniporide B)

3D MOL for NP0010918 (Perenniporide B)

3D SDF for NP0010918 (Perenniporide B)

3D-SDF for NP0010918 (Perenniporide B)

PDB for NP0010918 (Perenniporide B)

3D PDB for NP0010918 (Perenniporide B)

SMILES for NP0010918 (Perenniporide B)

INCHI for NP0010918 (Perenniporide B)

Structure for NP0010918 (Perenniporide B)

3D Structure for NP0010918 (Perenniporide B)