NP-MRD: Showing NP-Card for Arugosin H (NP0006478)

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Record Information

Version

2.0

Created at

2020-12-09 03:29:10 UTC

Updated at

2021-07-15 16:54:54 UTC

NP-MRD ID

NP0006478

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Arugosin H

Provided By

NPAtlas

Description

Arugosin H is found in Emericella and Emericella nidulans var.acristata. Based on a literature review very few articles have been published on 2-[2,6-dihydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-3,6-dihydroxy-5-methylbenzaldehyde.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118283D          

 46 47  0  0  0  0            999 V2000
    3.1171    0.0467   -1.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1386    2.1491   -2.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000    1.7780   -2.6000 C   0  0  2  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306242118283D          

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M  END
> <DATABASE_ID>
NP0006478

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C(O[H])=C1C(=O)C1=C(O[H])C([H])=C(C(O[H])=C1C([H])=O)C([H])([H])[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H20O6/c1-10(2)4-5-12-6-7-14(22)17(19(12)25)20(26)16-13(9-21)18(24)11(3)8-15(16)23/h4,6-9,22-25H,5H2,1-3H3

> <INCHI_KEY>
CZDJEEIZTUDKDU-UHFFFAOYSA-N

> <FORMULA>
C20H20O6

> <MOLECULAR_WEIGHT>
356.374

> <EXACT_MASS>
356.125988364

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
36.64556217973706

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[2,6-dihydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-3,6-dihydroxy-5-methylbenzaldehyde

> <ALOGPS_LOGP>
3.23

> <JCHEM_LOGP>
6.7728283000000005

> <ALOGPS_LOGS>
-3.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.396047892805538

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.697947660728457

> <JCHEM_PKA_STRONGEST_BASIC>
-5.930040327553182

> <JCHEM_POLAR_SURFACE_AREA>
115.06000000000002

> <JCHEM_REFRACTIVITY>
100.42509999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.69e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[2,6-dihydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-3,6-dihydroxy-5-methylbenzaldehyde

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 46 47  0  0  0  0  0  0  0  0999 V2000
    3.1171    0.0467   -1.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1401    1.4889   -1.6964 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4351    2.2187   -1.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1386    2.1491   -2.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000    1.7780   -2.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3388    0.4001   -2.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2073   -0.4618   -3.5554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2592   -1.7284   -3.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6290   -2.2432   -2.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0963   -3.5449   -2.0439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5011   -1.4002   -1.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7179   -1.8847    0.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4450   -3.1336    0.5080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1863   -1.1872    1.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6290   -1.5513    2.6820 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3754   -2.5211    2.7463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0429   -0.9736    3.8612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0125   -0.0296    3.8487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4975    0.6335    5.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5942    0.3523    2.6207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5611    1.3090    2.6953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1706   -0.2399    1.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8982    0.1029    0.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8414    0.9018    0.2396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0162   -0.0859   -1.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0998    0.7178   -0.1030 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1765   -0.3698   -1.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6725   -0.2021   -0.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6463   -0.4930   -2.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9290    2.5448   -2.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0841    1.5093   -0.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2139    3.0639   -0.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3938    3.2650   -2.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6580    2.0782   -3.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0646    2.4412   -2.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -0.0602   -4.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3665   -2.4150   -4.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4086   -4.0053   -1.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7508   -2.7539    3.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6118   -1.2531    4.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0554    0.1763    5.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2657    1.7131    5.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6109    0.5366    5.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1390    1.7943    2.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6286   -0.3384   -0.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4496    1.6544   -0.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  2  0
 11 25  2  0
 25 26  1  0
 25  6  1  0
 22 14  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  7 36  1  0
  8 37  1  0
 10 38  1  0
 16 39  1  0
 17 40  1  0
 19 41  1  0
 19 42  1  0
 19 43  1  0
 21 44  1  0
 23 45  1  0
 26 46  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       3.117   0.047  -1.412  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.140   1.489  -1.696  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.435   2.219  -1.377  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.139   2.149  -2.192  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.800   1.778  -2.600  0.00  0.00           C+0
HETATM    6  C   UNK     0       0.339   0.400  -2.458  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.207  -0.462  -3.555  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.259  -1.728  -3.371  0.00  0.00           C+0
HETATM    9  C   UNK     0      -0.629  -2.243  -2.116  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.096  -3.545  -2.044  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.501  -1.400  -1.036  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.718  -1.885   0.308  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.445  -3.134   0.508  0.00  0.00           O+0
HETATM   14  C   UNK     0      -1.186  -1.187   1.467  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.629  -1.551   2.682  0.00  0.00           C+0
HETATM   16  O   UNK     0       0.375  -2.521   2.746  0.00  0.00           O+0
HETATM   17  C   UNK     0      -1.043  -0.974   3.861  0.00  0.00           C+0
HETATM   18  C   UNK     0      -2.013  -0.030   3.849  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.498   0.634   5.098  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.594   0.352   2.621  0.00  0.00           C+0
HETATM   21  O   UNK     0      -3.561   1.309   2.695  0.00  0.00           O+0
HETATM   22  C   UNK     0      -2.171  -0.240   1.440  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.898   0.103   0.228  0.00  0.00           C+0
HETATM   24  O   UNK     0      -3.841   0.902   0.240  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.016  -0.086  -1.225  0.00  0.00           C+0
HETATM   26  O   UNK     0       0.100   0.718  -0.103  0.00  0.00           O+0
HETATM   27  H   UNK     0       4.176  -0.370  -1.362  0.00  0.00           H+0
HETATM   28  H   UNK     0       2.672  -0.202  -0.412  0.00  0.00           H+0
HETATM   29  H   UNK     0       2.646  -0.493  -2.223  0.00  0.00           H+0
HETATM   30  H   UNK     0       4.929   2.545  -2.298  0.00  0.00           H+0
HETATM   31  H   UNK     0       5.084   1.509  -0.857  0.00  0.00           H+0
HETATM   32  H   UNK     0       4.214   3.064  -0.685  0.00  0.00           H+0
HETATM   33  H   UNK     0       2.394   3.265  -2.327  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.658   2.078  -3.681  0.00  0.00           H+0
HETATM   35  H   UNK     0       0.065   2.441  -2.059  0.00  0.00           H+0
HETATM   36  H   UNK     0       0.493  -0.060  -4.521  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.367  -2.415  -4.223  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.409  -4.005  -1.234  0.00  0.00           H+0
HETATM   39  H   UNK     0       0.751  -2.754   3.648  0.00  0.00           H+0
HETATM   40  H   UNK     0      -0.612  -1.253   4.816  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.055   0.176   5.981  0.00  0.00           H+0
HETATM   42  H   UNK     0      -2.266   1.713   5.111  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.611   0.537   5.160  0.00  0.00           H+0
HETATM   44  H   UNK     0      -4.139   1.794   2.124  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.629  -0.338  -0.701  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.450   1.654  -0.226  0.00  0.00           H+0
CONECT    1    2   27   28   29                                             
CONECT    2    1    3    4                                                  
CONECT    3    2   30   31   32                                             
CONECT    4    2    5   33                                                  
CONECT    5    4    6   34   35                                             
CONECT    6    5    7   25                                                  
CONECT    7    6    8   36                                                  
CONECT    8    7    9   37                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9   38                                                       
CONECT   11    9   12   25                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   22                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15   39                                                       
CONECT   17   15   18   40                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18   41   42   43                                             
CONECT   20   18   21   22                                                  
CONECT   21   20   44                                                       
CONECT   22   20   23   14                                                  
CONECT   23   22   24   45                                                  
CONECT   24   23                                                            
CONECT   25   11   26    6                                                  
CONECT   26   25   46                                                       
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    3                                                            
CONECT   31    3                                                            
CONECT   32    3                                                            
CONECT   33    4                                                            
CONECT   34    5                                                            
CONECT   35    5                                                            
CONECT   36    7                                                            
CONECT   37    8                                                            
CONECT   38   10                                                            
CONECT   39   16                                                            
CONECT   40   17                                                            
CONECT   41   19                                                            
CONECT   42   19                                                            
CONECT   43   19                                                            
CONECT   44   21                                                            
CONECT   45   23                                                            
CONECT   46   26                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   94    0
END

RDKit          3D

46 47  0  0  0  0  0  0  0  0999 V2000
    3.1171    0.0467   -1.4115 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1401    1.4889   -1.6964 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4351    2.2187   -1.3771 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1386    2.1491   -2.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8000    1.7780   -2.6000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3388    0.4001   -2.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2073   -0.4618   -3.5554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2592   -1.7284   -3.3711 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6290   -2.2432   -2.1159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0963   -3.5449   -2.0439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5011   -1.4002   -1.0355 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7179   -1.8847    0.3083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4450   -3.1336    0.5080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1863   -1.1872    1.4668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6290   -1.5513    2.6820 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3754   -2.5211    2.7463 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0429   -0.9736    3.8612 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0125   -0.0296    3.8487 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4975    0.6335    5.0976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5942    0.3523    2.6207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5611    1.3090    2.6953 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1706   -0.2399    1.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8982    0.1029    0.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8414    0.9018    0.2396 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0162   -0.0859   -1.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0998    0.7178   -0.1030 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1765   -0.3698   -1.3622 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6725   -0.2021   -0.4124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6463   -0.4930   -2.2227 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9290    2.5448   -2.2982 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0841    1.5093   -0.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2139    3.0639   -0.6854 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3938    3.2650   -2.3271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6580    2.0782   -3.6813 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0646    2.4412   -2.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4934   -0.0602   -4.5215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3665   -2.4150   -4.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4086   -4.0053   -1.2336 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7508   -2.7539    3.6476 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6118   -1.2531    4.8162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0554    0.1763    5.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2657    1.7131    5.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6109    0.5366    5.1600 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1390    1.7943    2.1241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6286   -0.3384   -0.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4496    1.6544   -0.2255 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  2  3
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  2  0
 18 19  1  0
 18 20  1  0
 20 21  1  0
 20 22  2  0
 22 23  1  0
 23 24  2  0
 11 25  2  0
 25 26  1  0
 25  6  1  0
 22 14  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  3 30  1  0
  3 31  1  0
  3 32  1  0
  4 33  1  0
  5 34  1  0
  5 35  1  0
  7 36  1  0
  8 37  1  0
 10 38  1  0
 16 39  1  0
 17 40  1  0
 19 41  1  0
 19 42  1  0
 19 43  1  0
 21 44  1  0
 23 45  1  0
 26 46  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Arugosin H	MeSH

Chemical Formula

C₂₀H₂₀O₆

Average Mass

356.3740 Da

Monoisotopic Mass

356.12599 Da

IUPAC Name

2-[2,6-dihydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-3,6-dihydroxy-5-methylbenzaldehyde

Traditional Name

2-[2,6-dihydroxy-3-(3-methylbut-2-en-1-yl)benzoyl]-3,6-dihydroxy-5-methylbenzaldehyde

CAS Registry Number

Not Available

SMILES

CC(C)=CCC1=C(O)C(C(=O)C2=C(O)C=C(C)C(O)=C2C=O)=C(O)C=C1

InChI Identifier

InChI=1S/C20H20O6/c1-10(2)4-5-12-6-7-14(22)17(19(12)25)20(26)16-13(9-21)18(24)11(3)8-15(16)23/h4,6-9,22-25H,5H2,1-3H3

InChI Key

CZDJEEIZTUDKDU-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
Emericella	NPAtlas	16872131
Emericella nidulans var.acristata	-	KNApSAcK

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl groups.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzophenones

Direct Parent

Benzophenones

Alternative Parents

Substituents

Benzophenone
Diphenylmethane
Aryl-phenylketone
Hydroxybenzaldehyde
Benzaldehyde
Benzoyl
Hydroquinone
M-cresol
O-cresol
Resorcinol
Aryl ketone
1-hydroxy-2-unsubstituted benzenoid
Phenol
1-hydroxy-4-unsubstituted benzenoid
Toluene
Aryl-aldehyde
Vinylogous acid
Ketone
Organooxygen compound
Aldehyde
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	3.23	ALOGPS
logP	6.77	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	6.7	ChemAxon
pKa (Strongest Basic)	-5.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	115.06 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	100.43 m³·mol⁻¹	ChemAxon
Polarizability	36.65 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA006961

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00041356

Chemspider ID

10018716

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11844239

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Arugosin H (NP0006478)

MOL for NP0006478 (Arugosin H)

3D MOL for NP0006478 (Arugosin H)

3D SDF for NP0006478 (Arugosin H)

3D-SDF for NP0006478 (Arugosin H)

PDB for NP0006478 (Arugosin H)

3D PDB for NP0006478 (Arugosin H)

SMILES for NP0006478 (Arugosin H)

INCHI for NP0006478 (Arugosin H)

Structure for NP0006478 (Arugosin H)

3D Structure for NP0006478 (Arugosin H)