NP-MRD: Showing NP-Card for Guignardone E (NP0010875)

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Record Information

Version

2.0

Created at

2021-01-05 20:41:12 UTC

Updated at

2021-07-15 17:07:19 UTC

NP-MRD ID

NP0010875

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Guignardone E

Provided By

NPAtlas

Description

Guignardone E belongs to the class of organic compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond. Guignardone E is found in Unknown-fungus hydrophyllacea Gaertn A1. Guignardone E was first documented in 2012 (PMID: 22694490). Based on a literature review very few articles have been published on Guignardone E.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242107423D          

 45 47  0  0  0  0            999 V2000
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    3.6001    0.2136   -2.8352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3446    0.4177   -0.5716 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2969   -0.0239    0.8683 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4061   -1.2388    0.8358 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5658   -1.1073   -0.3752 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -0.8354   -1.1762   -0.0724 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306242107423D          

 45 47  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0010875

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C(=O)C2=C(O[C@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]([H])(C(=C([H])[H])C([H])([H])[H])[C@]3([H])C2([H])[H])[C@]([H])(OC([H])([H])[H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C17H24O4/c1-9(2)10-5-6-17(3)12(10)7-11-15(19)13(18)8-14(20-4)16(11)21-17/h10,12-14,18H,1,5-8H2,2-4H3/t10-,12-,13-,14+,17+/m0/s1

> <INCHI_KEY>
OICVSQXUNLEFRY-MXJLERKLSA-N

> <FORMULA>
C17H24O4

> <MOLECULAR_WEIGHT>
292.375

> <EXACT_MASS>
292.167459253

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_POLARIZABILITY>
32.44984233964462

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,6R,7S,11S,13R)-11-hydroxy-13-methoxy-3-methyl-6-(prop-1-en-2-yl)-2-oxatricyclo[7.4.0.0^{3,7}]tridec-1(9)-en-10-one

> <ALOGPS_LOGP>
1.20

> <JCHEM_LOGP>
1.5549220843333333

> <ALOGPS_LOGS>
-2.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.28257117872608

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5492827532960947

> <JCHEM_POLAR_SURFACE_AREA>
55.760000000000005

> <JCHEM_REFRACTIVITY>
80.65210000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.75e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,6R,7S,11S,13R)-11-hydroxy-13-methoxy-3-methyl-6-(prop-1-en-2-yl)-2-oxatricyclo[7.4.0.0^{3,7}]tridec-1(9)-en-10-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 45 47  0  0  0  0  0  0  0  0999 V2000
    4.2198   -1.0537   -0.9088 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3825   -0.1564   -1.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6001    0.2136   -2.8352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3446    0.4177   -0.5716 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2969   -0.0239    0.8683 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4061   -1.2388    0.8358 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5658   -1.1073   -0.3752 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7732   -2.3266   -1.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8354   -1.1762   -0.0724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4557   -0.1050    0.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8981    1.0835    0.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1077    1.3325   -0.6748 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9340    0.1500   -1.0628 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2972    2.1525    1.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6261    3.1956    1.4241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5340    1.9974    2.0885 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6044    2.4007    1.2946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6943    0.5426    2.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7416   -0.3314    1.2466 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7522   -0.0044    0.3701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6119   -1.0307    0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0235   -1.4885   -1.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1284   -1.3801    0.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6856    0.3747   -2.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0958    1.1574   -3.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3164   -0.6266   -3.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5163    1.5352   -0.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2805   -0.1896    1.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7743    0.7664    1.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0043   -2.1861    0.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7592   -1.1861    1.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0554   -2.2825   -2.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6663   -3.2686   -0.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7095   -2.1791   -1.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7347    2.2031   -0.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4349    1.7666   -1.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8843    0.0389   -2.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5211    2.5954    3.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3590    2.2991    0.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5809    0.4128    3.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8072    0.2437    3.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7718   -1.3812    1.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0951   -1.3763    1.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1278   -1.8759   -0.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4061   -0.6444   -0.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  6
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 13  4  1  0
 13  7  1  0
 19 10  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  1
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  8 32  1  0
  8 33  1  0
  8 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  6
 16 38  1  1
 17 39  1  0
 18 40  1  0
 18 41  1  0
 19 42  1  1
 21 43  1  0
 21 44  1  0
 21 45  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       4.220  -1.054  -0.909  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.382  -0.156  -1.397  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.600   0.214  -2.835  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.345   0.418  -0.572  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.297  -0.024   0.868  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.406  -1.239   0.836  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.566  -1.107  -0.375  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.773  -2.327  -1.272  0.00  0.00           C+0
HETATM    9  O   UNK     0      -0.835  -1.176  -0.072  0.00  0.00           O+0
HETATM   10  C   UNK     0      -1.456  -0.105   0.501  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.898   1.083   0.374  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.108   1.333  -0.675  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.934   0.150  -1.063  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.297   2.152   1.291  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.626   3.196   1.424  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.534   1.997   2.088  0.00  0.00           C+0
HETATM   17  O   UNK     0      -3.604   2.401   1.295  0.00  0.00           O+0
HETATM   18  C   UNK     0      -2.694   0.543   2.473  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.742  -0.331   1.247  0.00  0.00           C+0
HETATM   20  O   UNK     0      -3.752  -0.004   0.370  0.00  0.00           O+0
HETATM   21  C   UNK     0      -4.612  -1.031   0.072  0.00  0.00           C+0
HETATM   22  H   UNK     0       5.024  -1.488  -1.544  0.00  0.00           H+0
HETATM   23  H   UNK     0       4.128  -1.380   0.106  0.00  0.00           H+0
HETATM   24  H   UNK     0       4.686   0.375  -2.996  0.00  0.00           H+0
HETATM   25  H   UNK     0       3.096   1.157  -3.110  0.00  0.00           H+0
HETATM   26  H   UNK     0       3.316  -0.627  -3.502  0.00  0.00           H+0
HETATM   27  H   UNK     0       2.516   1.535  -0.541  0.00  0.00           H+0
HETATM   28  H   UNK     0       3.281  -0.190   1.337  0.00  0.00           H+0
HETATM   29  H   UNK     0       1.774   0.766   1.498  0.00  0.00           H+0
HETATM   30  H   UNK     0       2.004  -2.186   0.860  0.00  0.00           H+0
HETATM   31  H   UNK     0       0.759  -1.186   1.759  0.00  0.00           H+0
HETATM   32  H   UNK     0      -0.055  -2.283  -2.030  0.00  0.00           H+0
HETATM   33  H   UNK     0       0.666  -3.269  -0.737  0.00  0.00           H+0
HETATM   34  H   UNK     0       1.710  -2.179  -1.811  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.735   2.203  -0.315  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.435   1.767  -1.567  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.884   0.039  -2.166  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.521   2.595   3.010  0.00  0.00           H+0
HETATM   39  H   UNK     0      -3.359   2.299   0.347  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.581   0.413   3.126  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.807   0.244   3.064  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.772  -1.381   1.587  0.00  0.00           H+0
HETATM   43  H   UNK     0      -5.095  -1.376   1.010  0.00  0.00           H+0
HETATM   44  H   UNK     0      -4.128  -1.876  -0.462  0.00  0.00           H+0
HETATM   45  H   UNK     0      -5.406  -0.644  -0.594  0.00  0.00           H+0
CONECT    1    2   22   23                                                  
CONECT    2    1    3    4                                                  
CONECT    3    2   24   25   26                                             
CONECT    4    2    5   13   27                                             
CONECT    5    4    6   28   29                                             
CONECT    6    5    7   30   31                                             
CONECT    7    6    8    9   13                                             
CONECT    8    7   32   33   34                                             
CONECT    9    7   10                                                       
CONECT   10    9   11   19                                                  
CONECT   11   10   12   14                                                  
CONECT   12   11   13   35   36                                             
CONECT   13   12    4    7   37                                             
CONECT   14   11   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18   38                                             
CONECT   17   16   39                                                       
CONECT   18   16   19   40   41                                             
CONECT   19   18   20   10   42                                             
CONECT   20   19   21                                                       
CONECT   21   20   43   44   45                                             
CONECT   22    1                                                            
CONECT   23    1                                                            
CONECT   24    3                                                            
CONECT   25    3                                                            
CONECT   26    3                                                            
CONECT   27    4                                                            
CONECT   28    5                                                            
CONECT   29    5                                                            
CONECT   30    6                                                            
CONECT   31    6                                                            
CONECT   32    8                                                            
CONECT   33    8                                                            
CONECT   34    8                                                            
CONECT   35   12                                                            
CONECT   36   12                                                            
CONECT   37   13                                                            
CONECT   38   16                                                            
CONECT   39   17                                                            
CONECT   40   18                                                            
CONECT   41   18                                                            
CONECT   42   19                                                            
CONECT   43   21                                                            
CONECT   44   21                                                            
CONECT   45   21                                                            
MASTER        0    0    0    0    0    0    0    0   45    0   94    0
END

RDKit          3D

45 47  0  0  0  0  0  0  0  0999 V2000
    4.2198   -1.0537   -0.9088 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3825   -0.1564   -1.3968 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6001    0.2136   -2.8352 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3446    0.4177   -0.5716 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2969   -0.0239    0.8683 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4061   -1.2388    0.8358 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5658   -1.1073   -0.3752 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7732   -2.3266   -1.2721 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8354   -1.1762   -0.0724 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4557   -0.1050    0.5006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8981    1.0835    0.3737 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1077    1.3325   -0.6748 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9340    0.1500   -1.0628 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2972    2.1525    1.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6261    3.1956    1.4241 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5340    1.9974    2.0885 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6044    2.4007    1.2946 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6943    0.5426    2.4733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7416   -0.3314    1.2466 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.7522   -0.0044    0.3701 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6119   -1.0307    0.0720 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0235   -1.4885   -1.5438 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1284   -1.3801    0.1055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6856    0.3747   -2.9964 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0958    1.1574   -3.1098 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3164   -0.6266   -3.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5163    1.5352   -0.5414 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2805   -0.1896    1.3368 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7743    0.7664    1.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0043   -2.1861    0.8604 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7592   -1.1861    1.7593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0554   -2.2825   -2.0295 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6663   -3.2686   -0.7371 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7095   -2.1791   -1.8106 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7347    2.2031   -0.3148 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4349    1.7666   -1.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8843    0.0389   -2.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5211    2.5954    3.0100 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3590    2.2991    0.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5809    0.4128    3.1258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8072    0.2437    3.0643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7718   -1.3812    1.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0951   -1.3763    1.0099 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1278   -1.8759   -0.4615 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4061   -0.6444   -0.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  2  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  6
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 11 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 13  4  1  0
 13  7  1  0
 19 10  1  0
  1 22  1  0
  1 23  1  0
  3 24  1  0
  3 25  1  0
  3 26  1  0
  4 27  1  1
  5 28  1  0
  5 29  1  0
  6 30  1  0
  6 31  1  0
  8 32  1  0
  8 33  1  0
  8 34  1  0
 12 35  1  0
 12 36  1  0
 13 37  1  6
 16 38  1  1
 17 39  1  0
 18 40  1  0
 18 41  1  0
 19 42  1  1
 21 43  1  0
 21 44  1  0
 21 45  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₁₇H₂₄O₄

Average Mass

292.3750 Da

Monoisotopic Mass

292.16746 Da

IUPAC Name

(3R,6R,7S,11S,13R)-11-hydroxy-13-methoxy-3-methyl-6-(prop-1-en-2-yl)-2-oxatricyclo[7.4.0.0^{3,7}]tridec-1(9)-en-10-one

Traditional Name

(3R,6R,7S,11S,13R)-11-hydroxy-13-methoxy-3-methyl-6-(prop-1-en-2-yl)-2-oxatricyclo[7.4.0.0^{3,7}]tridec-1(9)-en-10-one

CAS Registry Number

Not Available

SMILES

CO[C@@H]1C[C@H](O)C(=O)C2=C1O[C@]1(C)CC[C@H]([C@@H]1C2)C(C)=C

InChI Identifier

InChI=1S/C17H24O4/c1-9(2)10-5-6-17(3)12(10)7-11-15(19)13(18)8-14(20-4)16(11)21-17/h10,12-14,18H,1,5-8H2,2-4H3/t10-,12-,13-,14+,17+/m0/s1

InChI Key

OICVSQXUNLEFRY-MXJLERKLSA-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
Unknown-fungus hydrophyllacea Gaertn A1	NPAtlas	22694490

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbonyl compounds

Direct Parent

Cyclohexenones

Alternative Parents

Substituents

Cyclohexenone
Vinylogous ester
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Ether
Dialkyl ether
Organic oxide
Hydrocarbon derivative
Alcohol
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	1.2	ALOGPS
logP	1.55	ChemAxon
logS	-2.6	ALOGPS
pKa (Strongest Acidic)	13.28	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	55.76 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	80.65 m³·mol⁻¹	ChemAxon
Polarizability	32.45 Å³	ChemAxon
Number of Rings	3	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

NPA019053

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78441511

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139588405

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Zheng B, Zeng YB, Dai HF, Zuo WJ, Guo ZK, Yang T, Zhong HM, Mei WL: Two new meroterpenes from endophytic fungus A1 of Scyphiphora hydrophyllacea. J Asian Nat Prod Res. 2012;14(8):776-9. doi: 10.1080/10286020.2012.693078. Epub 2012 Jun 14. [PubMed:22694490 ]

Showing NP-Card for Guignardone E (NP0010875)

MOL for NP0010875 (Guignardone E)

3D MOL for NP0010875 (Guignardone E)

3D SDF for NP0010875 (Guignardone E)

3D-SDF for NP0010875 (Guignardone E)

PDB for NP0010875 (Guignardone E)

3D PDB for NP0010875 (Guignardone E)

SMILES for NP0010875 (Guignardone E)

INCHI for NP0010875 (Guignardone E)

Structure for NP0010875 (Guignardone E)

3D Structure for NP0010875 (Guignardone E)