NP-MRD: Showing NP-Card for Antrocinnamomin H (NP0011605)

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Record Information

Version

2.0

Created at

2021-01-05 21:14:13 UTC

Updated at

2021-07-15 17:09:25 UTC

NP-MRD ID

NP0011605

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Antrocinnamomin H

Provided By

NPAtlas

Description

Methyl 2-hydroxy-3-{4-[5-hydroxy-4-(2-methylpropyl)-2-oxo-2H-pyrrol-3-yl]phenoxy}butanoate belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. Antrocinnamomin H is found in Antrodia and Taiwanofungus camphoratus. Based on a literature review very few articles have been published on methyl 2-hydroxy-3-{4-[5-hydroxy-4-(2-methylpropyl)-2-oxo-2H-pyrrol-3-yl]phenoxy}butanoate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242116573D          

 49 50  0  0  0  0            999 V2000
    7.9083    1.1289    1.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8761    0.1618    1.3402 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7080    0.4052    0.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5844    1.5424    0.1102 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6484   -0.6029    0.4532 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9606   -1.8000    1.1141 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2983   -0.1597    0.9807 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3513    0.0849    2.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3168   -1.1147    0.7350 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1273   -0.9783    0.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 49 50  0  0  0  0  0  0  0  0999 V2000
    7.9083    1.1289    1.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8761    0.1618    1.3402 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7080    0.4052    0.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306242116573D          

 49 50  0  0  0  0            999 V2000
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 15 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 13 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 10  1  0  0  0  0
 23 14  1  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  5 30  1  6  0  0  0
  6 31  1  0  0  0  0
  7 32  1  6  0  0  0
  8 33  1  0  0  0  0
  8 34  1  0  0  0  0
  8 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  6  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 22 47  1  0  0  0  0
 25 48  1  0  0  0  0
 26 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0011605

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]([H])(C(=O)OC([H])([H])[H])[C@@]([H])(OC1=C([H])C([H])=C(C([H])=C1[H])C1=C(C(=O)N([H])C1=O)C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C19H23NO6/c1-10(2)9-14-15(18(23)20-17(14)22)12-5-7-13(8-6-12)26-11(3)16(21)19(24)25-4/h5-8,10-11,16,21H,9H2,1-4H3,(H,20,22,23)/t11-,16-/m0/s1

> <INCHI_KEY>
SHQZDCYRLJKEPG-UHFFFAOYSA-N

> <FORMULA>
C19H23NO6

> <MOLECULAR_WEIGHT>
361.394

> <EXACT_MASS>
361.152537465

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
38.292159251631155

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (2S,3S)-2-hydroxy-3-{4-[4-(2-methylpropyl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]phenoxy}butanoate

> <ALOGPS_LOGP>
2.17

> <JCHEM_LOGP>
2.0085271850000006

> <ALOGPS_LOGS>
-4.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.744558361183143

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.11061101636067

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8115421493235444

> <JCHEM_POLAR_SURFACE_AREA>
101.93

> <JCHEM_REFRACTIVITY>
93.68449999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.69e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2S,3S)-2-hydroxy-3-{4-[4-(2-methylpropyl)-2,5-dioxo-1H-pyrrol-3-yl]phenoxy}butanoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 49 50  0  0  0  0  0  0  0  0999 V2000
    7.9083    1.1289    1.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8761    0.1618    1.3402 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7080    0.4052    0.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5844    1.5424    0.1102 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6484   -0.6029    0.4532 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9606   -1.8000    1.1141 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2983   -0.1597    0.9807 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3513    0.0849    2.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3168   -1.1147    0.7350 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1273   -0.9783    0.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6949    0.1886   -0.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5263    0.2766   -1.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3424   -0.8139   -1.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6651   -0.8096   -1.9507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6551    0.0446   -1.8363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6493    1.2450   -0.9708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7754    1.2000    0.0515 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6601    0.0052    0.9500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7217    2.4544    0.9041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7779   -0.3313   -2.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8969    0.2230   -2.8343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4063   -1.5228   -3.3353 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0978   -1.8491   -2.9122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3858   -2.8080   -3.2414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9317   -2.0055   -0.7178 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2713   -2.0832   -0.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8339    0.6568    1.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7409    2.0482    0.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1285    1.3729    2.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5046   -0.8677   -0.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1755   -2.4073    1.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0025    0.7971    0.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3155   -0.1751    2.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0801    1.1286    2.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5923   -0.5476    3.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2952    1.0788   -0.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8130    1.2110   -1.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7120    2.1847   -1.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7209    1.3146   -0.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7265    1.2406   -0.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9147    0.2464    2.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6228   -0.3861    0.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3571   -0.7706    0.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2273    3.2852    0.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7554    2.7646    1.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1547    2.2233    1.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9323   -2.1178   -4.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5938   -2.8789   -0.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6074   -3.0037    0.3918 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
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 15 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 13 25  1  0
 25 26  2  0
 26 10  1  0
 23 14  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  5 30  1  6
  6 31  1  0
  7 32  1  6
  8 33  1  0
  8 34  1  0
  8 35  1  0
 11 36  1  0
 12 37  1  0
 16 38  1  0
 16 39  1  0
 17 40  1  6
 18 41  1  0
 18 42  1  0
 18 43  1  0
 19 44  1  0
 19 45  1  0
 19 46  1  0
 22 47  1  0
 25 48  1  0
 26 49  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       7.908   1.129   1.507  0.00  0.00           C+0
HETATM    2  O   UNK     0       6.876   0.162   1.340  0.00  0.00           O+0
HETATM    3  C   UNK     0       5.708   0.405   0.623  0.00  0.00           C+0
HETATM    4  O   UNK     0       5.584   1.542   0.110  0.00  0.00           O+0
HETATM    5  C   UNK     0       4.648  -0.603   0.453  0.00  0.00           C+0
HETATM    6  O   UNK     0       4.961  -1.800   1.114  0.00  0.00           O+0
HETATM    7  C   UNK     0       3.298  -0.160   0.981  0.00  0.00           C+0
HETATM    8  C   UNK     0       3.351   0.085   2.477  0.00  0.00           C+0
HETATM    9  O   UNK     0       2.317  -1.115   0.735  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.127  -0.978   0.064  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.695   0.189  -0.513  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.526   0.277  -1.184  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.342  -0.814  -1.289  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.665  -0.810  -1.951  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.655   0.045  -1.836  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.649   1.245  -0.971  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.775   1.200   0.052  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.660   0.005   0.950  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.722   2.454   0.904  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.778  -0.331  -2.669  0.00  0.00           C+0
HETATM   21  O   UNK     0      -5.897   0.223  -2.834  0.00  0.00           O+0
HETATM   22  N   UNK     0      -4.406  -1.523  -3.335  0.00  0.00           N+0
HETATM   23  C   UNK     0      -3.098  -1.849  -2.912  0.00  0.00           C+0
HETATM   24  O   UNK     0      -2.386  -2.808  -3.241  0.00  0.00           O+0
HETATM   25  C   UNK     0      -0.932  -2.006  -0.718  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.271  -2.083  -0.059  0.00  0.00           C+0
HETATM   27  H   UNK     0       8.834   0.657   1.058  0.00  0.00           H+0
HETATM   28  H   UNK     0       7.741   2.048   0.931  0.00  0.00           H+0
HETATM   29  H   UNK     0       8.129   1.373   2.547  0.00  0.00           H+0
HETATM   30  H   UNK     0       4.505  -0.868  -0.620  0.00  0.00           H+0
HETATM   31  H   UNK     0       4.176  -2.407   1.034  0.00  0.00           H+0
HETATM   32  H   UNK     0       3.002   0.797   0.517  0.00  0.00           H+0
HETATM   33  H   UNK     0       4.316  -0.175   2.916  0.00  0.00           H+0
HETATM   34  H   UNK     0       3.080   1.129   2.730  0.00  0.00           H+0
HETATM   35  H   UNK     0       2.592  -0.548   3.020  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.295   1.079  -0.462  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.813   1.211  -1.635  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.712   2.185  -1.553  0.00  0.00           H+0
HETATM   39  H   UNK     0      -2.721   1.315  -0.350  0.00  0.00           H+0
HETATM   40  H   UNK     0      -5.726   1.241  -0.507  0.00  0.00           H+0
HETATM   41  H   UNK     0      -4.915   0.246   2.019  0.00  0.00           H+0
HETATM   42  H   UNK     0      -3.623  -0.386   0.990  0.00  0.00           H+0
HETATM   43  H   UNK     0      -5.357  -0.771   0.601  0.00  0.00           H+0
HETATM   44  H   UNK     0      -4.227   3.285   0.387  0.00  0.00           H+0
HETATM   45  H   UNK     0      -5.755   2.765   1.174  0.00  0.00           H+0
HETATM   46  H   UNK     0      -4.155   2.223   1.845  0.00  0.00           H+0
HETATM   47  H   UNK     0      -4.932  -2.118  -4.024  0.00  0.00           H+0
HETATM   48  H   UNK     0      -1.594  -2.879  -0.808  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.607  -3.004   0.392  0.00  0.00           H+0
CONECT    1    2   27   28   29                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6    7   30                                             
CONECT    6    5   31                                                       
CONECT    7    5    8    9   32                                             
CONECT    8    7   33   34   35                                             
CONECT    9    7   10                                                       
CONECT   10    9   11   26                                                  
CONECT   11   10   12   36                                                  
CONECT   12   11   13   37                                                  
CONECT   13   12   14   25                                                  
CONECT   14   13   15   23                                                  
CONECT   15   14   16   20                                                  
CONECT   16   15   17   38   39                                             
CONECT   17   16   18   19   40                                             
CONECT   18   17   41   42   43                                             
CONECT   19   17   44   45   46                                             
CONECT   20   15   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   47                                                  
CONECT   23   22   24   14                                                  
CONECT   24   23                                                            
CONECT   25   13   26   48                                                  
CONECT   26   25   10   49                                                  
CONECT   27    1                                                            
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    5                                                            
CONECT   31    6                                                            
CONECT   32    7                                                            
CONECT   33    8                                                            
CONECT   34    8                                                            
CONECT   35    8                                                            
CONECT   36   11                                                            
CONECT   37   12                                                            
CONECT   38   16                                                            
CONECT   39   16                                                            
CONECT   40   17                                                            
CONECT   41   18                                                            
CONECT   42   18                                                            
CONECT   43   18                                                            
CONECT   44   19                                                            
CONECT   45   19                                                            
CONECT   46   19                                                            
CONECT   47   22                                                            
CONECT   48   25                                                            
CONECT   49   26                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  100    0
END

RDKit          3D

49 50  0  0  0  0  0  0  0  0999 V2000
    7.9083    1.1289    1.5073 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8761    0.1618    1.3402 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7080    0.4052    0.6225 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5844    1.5424    0.1102 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6484   -0.6029    0.4532 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9606   -1.8000    1.1141 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2983   -0.1597    0.9807 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3513    0.0849    2.4768 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3168   -1.1147    0.7350 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1273   -0.9783    0.0640 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6949    0.1886   -0.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5263    0.2766   -1.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3424   -0.8139   -1.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6651   -0.8096   -1.9507 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6551    0.0446   -1.8363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6493    1.2450   -0.9708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7754    1.2000    0.0515 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.6601    0.0052    0.9500 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7217    2.4544    0.9041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7779   -0.3313   -2.6690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8969    0.2230   -2.8343 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4063   -1.5228   -3.3353 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0978   -1.8491   -2.9122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3858   -2.8080   -3.2414 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9317   -2.0055   -0.7178 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2713   -2.0832   -0.0592 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8339    0.6568    1.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7409    2.0482    0.9311 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1285    1.3729    2.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5046   -0.8677   -0.6195 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1755   -2.4073    1.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0025    0.7971    0.5169 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3155   -0.1751    2.9164 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0801    1.1286    2.7296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5923   -0.5476    3.0198 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2952    1.0788   -0.4623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8130    1.2110   -1.6346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7120    2.1847   -1.5525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7209    1.3146   -0.3498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7265    1.2406   -0.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9147    0.2464    2.0191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6228   -0.3861    0.9901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3571   -0.7706    0.6013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2273    3.2852    0.3874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7554    2.7646    1.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1547    2.2233    1.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9323   -2.1178   -4.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5938   -2.8789   -0.8079 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6074   -3.0037    0.3918 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
  3  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 15 20  1  0
 20 21  2  0
 20 22  1  0
 22 23  1  0
 23 24  2  0
 13 25  1  0
 25 26  2  0
 26 10  1  0
 23 14  1  0
  1 27  1  0
  1 28  1  0
  1 29  1  0
  5 30  1  6
  6 31  1  0
  7 32  1  6
  8 33  1  0
  8 34  1  0
  8 35  1  0
 11 36  1  0
 12 37  1  0
 16 38  1  0
 16 39  1  0
 17 40  1  6
 18 41  1  0
 18 42  1  0
 18 43  1  0
 19 44  1  0
 19 45  1  0
 19 46  1  0
 22 47  1  0
 25 48  1  0
 26 49  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Methyl 2-hydroxy-3-{4-[5-hydroxy-4-(2-methylpropyl)-2-oxo-2H-pyrrol-3-yl]phenoxy}butanoic acid	Generator

Chemical Formula

C₁₉H₂₃NO₆

Average Mass

361.3940 Da

Monoisotopic Mass

361.15254 Da

IUPAC Name

methyl (2S,3S)-2-hydroxy-3-{4-[4-(2-methylpropyl)-2,5-dioxo-2,5-dihydro-1H-pyrrol-3-yl]phenoxy}butanoate

Traditional Name

methyl (2S,3S)-2-hydroxy-3-{4-[4-(2-methylpropyl)-2,5-dioxo-1H-pyrrol-3-yl]phenoxy}butanoate

CAS Registry Number

Not Available

SMILES

COC(=O)C(O)C(C)OC1=CC=C(C=C1)C1=C(CC(C)C)C(=O)NC1=O

InChI Identifier

InChI=1S/C19H23NO6/c1-10(2)9-14-15(18(23)20-17(14)22)12-5-7-13(8-6-12)26-11(3)16(21)19(24)25-4/h5-8,10-11,16,21H,9H2,1-4H3,(H,20,22,23)

InChI Key

SHQZDCYRLJKEPG-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
Antrodia	NPAtlas	23495159
Taiwanofungus camphoratus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Phenol ethers

Sub Class

Not Available

Direct Parent

Phenol ethers

Alternative Parents

Substituents

Phenoxy compound
Phenol ether
Alkyl aryl ether
Fatty acid ester
Monocyclic benzene moiety
Monosaccharide
Fatty acyl
Methyl ester
Carboxylic acid ester
Secondary alcohol
N-acylimine
Carboxylic acid derivative
Ether
Monocarboxylic acid or derivatives
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Organic oxide
Organic nitrogen compound
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Carbonyl group
Alcohol
Organopnictogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	2.17	ALOGPS
logP	2.01	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	10.11	ChemAxon
pKa (Strongest Basic)	-3.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	101.93 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	93.68 m³·mol⁻¹	ChemAxon
Polarizability	38.29 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

NPA016345

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78435723

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139587633

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Antrocinnamomin H (NP0011605)

MOL for NP0011605 (Antrocinnamomin H)

3D MOL for NP0011605 (Antrocinnamomin H)

3D SDF for NP0011605 (Antrocinnamomin H)

3D-SDF for NP0011605 (Antrocinnamomin H)

PDB for NP0011605 (Antrocinnamomin H)

3D PDB for NP0011605 (Antrocinnamomin H)

SMILES for NP0011605 (Antrocinnamomin H)

INCHI for NP0011605 (Antrocinnamomin H)

Structure for NP0011605 (Antrocinnamomin H)

3D Structure for NP0011605 (Antrocinnamomin H)