NP-MRD: Showing NP-Card for Arigsugacin I (NP0012141)

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Record Information

Version

2.0

Created at

2021-01-05 21:36:49 UTC

Updated at

2021-07-15 17:10:56 UTC

NP-MRD ID

NP0012141

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Arigsugacin I

Provided By

NPAtlas

Description

Arigsugacin I is found in Penicillium sp. sk5GW1L. Arigsugacin I was first documented in 2013 (PMID: 24081685). Based on a literature review very few articles have been published on Arigsugacin I.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242117023D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306242117023D          

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    1.5734   -0.6353   -0.6310 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4966   -0.8653    0.8502 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4702   -0.6538   -2.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2789    0.2051   -3.3614 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1912    1.3688   -2.0286 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1677   -2.2110   -2.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
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  6 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34  3  1  0  0  0  0
 13  7  1  0  0  0  0
 30 15  1  0  0  0  0
 32  9  1  0  0  0  0
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  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  1 37  1  0  0  0  0
  4 38  1  0  0  0  0
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 33 67  1  0  0  0  0
 34 68  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0012141

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C([H])([H])C([H])([H])[C@]2(C([H])([H])[H])[C@@]3(O[H])C([H])([H])C4=C(O[C@]3(C([H])([H])[H])C([H])([H])C([H])([H])[C@@]2(O[H])C1(C([H])([H])[H])C([H])([H])[H])C([H])=C(OC4=O)C1=C([H])C([H])=C(OC([H])([H])[H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H34O7/c1-23(2)21(28)10-11-24(3)26(23,30)13-12-25(4)27(24,31)15-18-20(34-25)14-19(33-22(18)29)16-6-8-17(32-5)9-7-16/h6-9,14,21,28,30-31H,10-13,15H2,1-5H3/t21-,24+,25-,26-,27+/m1/s1

> <INCHI_KEY>
UAHDIKFHLMWTTE-ZPOGELFWSA-N

> <FORMULA>
C27H34O7

> <MOLECULAR_WEIGHT>
470.562

> <EXACT_MASS>
470.230453435

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
68

> <JCHEM_AVERAGE_POLARIZABILITY>
51.48735888642532

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5aR,7aR,9R,11aS,11bS)-7a,9,11b-trihydroxy-3-(4-methoxyphenyl)-5a,8,8,11a-tetramethyl-1,5a,6,7,7a,8,9,10,11,11a,11b,12-dodecahydro-2,5-dioxatetraphen-1-one

> <ALOGPS_LOGP>
2.89

> <JCHEM_LOGP>
2.2590665600000004

> <ALOGPS_LOGS>
-4.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.965215453019727

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.068706483621114

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9602291756172336

> <JCHEM_POLAR_SURFACE_AREA>
105.45000000000002

> <JCHEM_REFRACTIVITY>
127.1457

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.42e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(5aR,7aR,9R,11aS,11bS)-7a,9,11b-trihydroxy-3-(4-methoxyphenyl)-5a,8,8,11a-tetramethyl-6,7,9,10,11,12-hexahydro-2,5-dioxatetraphen-1-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 68 72  0  0  0  0  0  0  0  0999 V2000
   10.0111    0.9496    1.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2217    1.1385    0.0357 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0635    0.9381   -1.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.5781   -1.0085 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1823    0.0529    0.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7642   -0.3643    0.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8865   -0.2370   -0.7905 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5734   -0.6353   -0.6310 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2002   -1.1505    0.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1081   -1.2637    1.6148 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2266   -1.5747    0.7398 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6396   -0.0868    1.7739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0532    0.1016    2.1963 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4702   -0.6538   -2.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1677   -2.2110   -2.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5858   -0.5274    2.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9564    0.0935    2.1225 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
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 11 12  2  0
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 23 24  1  6
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  6 33  1  0
 33 34  2  0
 34  3  1  0
 13  7  1  0
 30 15  1  0
 32  9  1  0
 26 17  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  5 39  1  0
  8 40  1  0
 14 41  1  0
 14 42  1  0
 16 43  1  0
 18 44  1  0
 18 45  1  0
 18 46  1  0
 19 47  1  0
 19 48  1  0
 20 49  1  0
 20 50  1  0
 21 51  1  6
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 24 54  1  0
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 25 56  1  0
 25 57  1  0
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 27 59  1  0
 28 60  1  0
 28 61  1  0
 29 62  1  0
 29 63  1  0
 31 64  1  0
 31 65  1  0
 31 66  1  0
 33 67  1  0
 34 68  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      10.011   0.950   1.192  0.00  0.00           C+0
HETATM    2  O   UNK     0       9.222   1.139   0.036  0.00  0.00           O+0
HETATM    3  C   UNK     0       7.879   0.770   0.087  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.064   0.938  -1.030  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.716   0.578  -1.008  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.182   0.053   0.119  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.764  -0.364   0.253  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.886  -0.237  -0.791  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.573  -0.635  -0.631  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.200  -1.151   0.590  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.108  -1.264   1.615  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.743  -1.735   2.712  0.00  0.00           O+0
HETATM   13  O   UNK     0       3.331  -0.865   1.384  0.00  0.00           O+0
HETATM   14  C   UNK     0      -0.227  -1.575   0.740  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.050  -0.583  -0.019  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.584   0.697   0.375  0.00  0.00           O+0
HETATM   17  C   UNK     0      -2.516  -0.590   0.328  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.147  -1.927   0.274  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.640  -0.087   1.774  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.053   0.102   2.196  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.060   0.124   1.106  0.00  0.00           C+0
HETATM   22  O   UNK     0      -6.159   0.888   1.570  0.00  0.00           O+0
HETATM   23  C   UNK     0      -4.586   0.767  -0.158  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.575   0.362  -1.259  0.00  0.00           C+0
HETATM   25  C   UNK     0      -4.817   2.278   0.007  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.175   0.469  -0.522  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.429   1.649  -0.255  0.00  0.00           O+0
HETATM   28  C   UNK     0      -2.976   0.232  -2.007  0.00  0.00           C+0
HETATM   29  C   UNK     0      -1.514   0.346  -2.292  0.00  0.00           C+0
HETATM   30  C   UNK     0      -0.754  -0.703  -1.475  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.101  -2.036  -2.080  0.00  0.00           C+0
HETATM   32  O   UNK     0       0.639  -0.533  -1.644  0.00  0.00           O+0
HETATM   33  C   UNK     0       6.005  -0.108   1.219  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.340   0.235   1.238  0.00  0.00           C+0
HETATM   35  H   UNK     0       9.759   1.667   1.997  0.00  0.00           H+0
HETATM   36  H   UNK     0       9.963  -0.078   1.585  0.00  0.00           H+0
HETATM   37  H   UNK     0      11.070   1.165   0.888  0.00  0.00           H+0
HETATM   38  H   UNK     0       7.495   1.355  -1.919  0.00  0.00           H+0
HETATM   39  H   UNK     0       5.088   0.712  -1.882  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.158   0.158  -1.737  0.00  0.00           H+0
HETATM   41  H   UNK     0      -0.416  -1.588   1.829  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.289  -2.604   0.389  0.00  0.00           H+0
HETATM   43  H   UNK     0      -0.093   1.153  -0.325  0.00  0.00           H+0
HETATM   44  H   UNK     0      -3.861  -2.098  -0.534  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.587  -2.252   1.265  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.320  -2.683   0.116  0.00  0.00           H+0
HETATM   47  H   UNK     0      -2.039   0.854   1.845  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.168  -0.794   2.489  0.00  0.00           H+0
HETATM   49  H   UNK     0      -4.109   1.095   2.731  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.385  -0.641   2.962  0.00  0.00           H+0
HETATM   51  H   UNK     0      -5.497  -0.865   0.850  0.00  0.00           H+0
HETATM   52  H   UNK     0      -6.732   0.295   2.097  0.00  0.00           H+0
HETATM   53  H   UNK     0      -6.575   0.347  -0.777  0.00  0.00           H+0
HETATM   54  H   UNK     0      -5.377  -0.625  -1.665  0.00  0.00           H+0
HETATM   55  H   UNK     0      -5.533   1.090  -2.099  0.00  0.00           H+0
HETATM   56  H   UNK     0      -4.111   2.720   0.720  0.00  0.00           H+0
HETATM   57  H   UNK     0      -4.789   2.743  -1.003  0.00  0.00           H+0
HETATM   58  H   UNK     0      -5.837   2.392   0.410  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.771   2.324  -0.896  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.471   1.112  -2.510  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.470  -0.654  -2.387  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.279   0.205  -3.361  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.191   1.369  -2.029  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.657  -2.016  -3.122  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.168  -2.211  -2.228  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.650  -2.897  -1.591  0.00  0.00           H+0
HETATM   67  H   UNK     0       5.586  -0.527   2.124  0.00  0.00           H+0
HETATM   68  H   UNK     0       7.956   0.094   2.123  0.00  0.00           H+0
CONECT    1    2   35   36   37                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   34                                                  
CONECT    4    3    5   38                                                  
CONECT    5    4    6   39                                                  
CONECT    6    5    7   33                                                  
CONECT    7    6    8   13                                                  
CONECT    8    7    9   40                                                  
CONECT    9    8   10   32                                                  
CONECT   10    9   11   14                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11    7                                                       
CONECT   14   10   15   41   42                                             
CONECT   15   14   16   17   30                                             
CONECT   16   15   43                                                       
CONECT   17   15   18   19   26                                             
CONECT   18   17   44   45   46                                             
CONECT   19   17   20   47   48                                             
CONECT   20   19   21   49   50                                             
CONECT   21   20   22   23   51                                             
CONECT   22   21   52                                                       
CONECT   23   21   24   25   26                                             
CONECT   24   23   53   54   55                                             
CONECT   25   23   56   57   58                                             
CONECT   26   23   27   28   17                                             
CONECT   27   26   59                                                       
CONECT   28   26   29   60   61                                             
CONECT   29   28   30   62   63                                             
CONECT   30   29   31   32   15                                             
CONECT   31   30   64   65   66                                             
CONECT   32   30    9                                                       
CONECT   33    6   34   67                                                  
CONECT   34   33    3   68                                                  
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    1                                                            
CONECT   38    4                                                            
CONECT   39    5                                                            
CONECT   40    8                                                            
CONECT   41   14                                                            
CONECT   42   14                                                            
CONECT   43   16                                                            
CONECT   44   18                                                            
CONECT   45   18                                                            
CONECT   46   18                                                            
CONECT   47   19                                                            
CONECT   48   19                                                            
CONECT   49   20                                                            
CONECT   50   20                                                            
CONECT   51   21                                                            
CONECT   52   22                                                            
CONECT   53   24                                                            
CONECT   54   24                                                            
CONECT   55   24                                                            
CONECT   56   25                                                            
CONECT   57   25                                                            
CONECT   58   25                                                            
CONECT   59   27                                                            
CONECT   60   28                                                            
CONECT   61   28                                                            
CONECT   62   29                                                            
CONECT   63   29                                                            
CONECT   64   31                                                            
CONECT   65   31                                                            
CONECT   66   31                                                            
CONECT   67   33                                                            
CONECT   68   34                                                            
MASTER        0    0    0    0    0    0    0    0   68    0  144    0
END

RDKit          3D

68 72  0  0  0  0  0  0  0  0999 V2000
   10.0111    0.9496    1.1921 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2217    1.1385    0.0357 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0635    0.9381   -1.0296 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1823    0.0529    0.1187 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7642   -0.3643    0.2529 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8865   -0.2370   -0.7905 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5734   -0.6353   -0.6310 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2002   -1.1505    0.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1081   -1.2637    1.6148 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7428   -1.7346    2.7118 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3306   -0.8648    1.3842 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2266   -1.5747    0.7398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0502   -0.5828   -0.0192 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5841    0.6969    0.3753 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5164   -0.5902    0.3276 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1470   -1.9273    0.2744 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.5754    0.3622   -1.2589 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4714    1.1119   -2.5095 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4702   -0.6538   -2.3870 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.6573   -2.0164   -3.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1677   -2.2110   -2.2281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6496   -2.8969   -1.5915 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5858   -0.5274    2.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9564    0.0935    2.1225 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  2  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
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 21 23  1  0
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 29 30  1  0
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  6 33  1  0
 33 34  2  0
 34  3  1  0
 13  7  1  0
 30 15  1  0
 32  9  1  0
 26 17  1  0
  1 35  1  0
  1 36  1  0
  1 37  1  0
  4 38  1  0
  5 39  1  0
  8 40  1  0
 14 41  1  0
 14 42  1  0
 16 43  1  0
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 25 58  1  0
 27 59  1  0
 28 60  1  0
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 29 62  1  0
 29 63  1  0
 31 64  1  0
 31 65  1  0
 31 66  1  0
 33 67  1  0
 34 68  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₇H₃₄O₇

Average Mass

470.5620 Da

Monoisotopic Mass

470.23045 Da

IUPAC Name

(5aR,7aR,9R,11aS,11bS)-7a,9,11b-trihydroxy-3-(4-methoxyphenyl)-5a,8,8,11a-tetramethyl-1,5a,6,7,7a,8,9,10,11,11a,11b,12-dodecahydro-2,5-dioxatetraphen-1-one

Traditional Name

(5aR,7aR,9R,11aS,11bS)-7a,9,11b-trihydroxy-3-(4-methoxyphenyl)-5a,8,8,11a-tetramethyl-6,7,9,10,11,12-hexahydro-2,5-dioxatetraphen-1-one

CAS Registry Number

Not Available

SMILES

COC1=CC=C(C=C1)C1=CC2=C(C[C@@]3(O)[C@@](C)(CC[C@@]4(O)C(C)(C)[C@H](O)CC[C@]34C)O2)C(=O)O1

InChI Identifier

InChI=1S/C27H34O7/c1-23(2)21(28)10-11-24(3)26(23,30)13-12-25(4)27(24,31)15-18-20(34-25)14-19(33-22(18)29)16-6-8-17(32-5)9-7-16/h6-9,14,21,28,30-31H,10-13,15H2,1-5H3/t21-,24+,25-,26-,27+/m1/s1

InChI Key

UAHDIKFHLMWTTE-ZPOGELFWSA-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
Penicillium sp. sk5GW1L	NPAtlas	24081685

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	2.89	ALOGPS
logP	2.26	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	13.07	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	105.45 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	127.15 m³·mol⁻¹	ChemAxon
Polarizability	51.49 Å³	ChemAxon
Number of Rings	5	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

NPA014040

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

30771467

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139586996

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Huang X, Sun X, Ding B, Lin M, Liu L, Huang H, She Z: A new anti-acetylcholinesterase alpha-pyrone meroterpene, arigsugacin I, from mangrove endophytic fungus Penicillium sp. sk5GW1L of Kandelia candel. Planta Med. 2013 Nov;79(16):1572-5. doi: 10.1055/s-0033-1350896. Epub 2013 Sep 30. [PubMed:24081685 ]

Showing NP-Card for Arigsugacin I (NP0012141)

MOL for NP0012141 (Arigsugacin I)

3D MOL for NP0012141 (Arigsugacin I)

3D SDF for NP0012141 (Arigsugacin I)

3D-SDF for NP0012141 (Arigsugacin I)

PDB for NP0012141 (Arigsugacin I)

3D PDB for NP0012141 (Arigsugacin I)

SMILES for NP0012141 (Arigsugacin I)

INCHI for NP0012141 (Arigsugacin I)

Structure for NP0012141 (Arigsugacin I)

3D Structure for NP0012141 (Arigsugacin I)