NP-MRD: Showing NP-Card for Antroquinonol S (NP0016970)

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Record Information

Version

2.0

Created at

2021-01-06 01:48:54 UTC

Updated at

2021-07-15 17:24:12 UTC

NP-MRD ID

NP0016970

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Antroquinonol S

Provided By

NPAtlas

Description

Antroquinonol S is found in Antrodia and Taiwanofungus camphoratus. Antroquinonol S was first documented in 2020 (PMID: 32378228). Based on a literature review a small amount of articles have been published on Antroquinonol S.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI

  Mrv1652306242104193D          

 62 63  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END

  Mrv1652306242104193D          

 62 63  0  0  0  0            999 V2000
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   -1.9401    0.9920    0.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6636   -2.6452    0.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2683   -2.5226   -0.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4645   -2.4123   -0.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2186    1.2881    0.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5410   -1.2584    1.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8219    0.0010    2.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5880   -1.6437    0.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5592    0.7952    2.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.0278    1.7782   -2.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2108    0.5615   -3.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8033    0.2634   -2.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
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 13 14  1  0  0  0  0
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 15 16  1  0  0  0  0
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 17 18  1  0  0  0  0
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 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
  7 25  1  0  0  0  0
 25 26  1  0  0  0  0
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 27 28  2  0  0  0  0
 27  3  1  0  0  0  0
 24 18  1  0  0  0  0
  1 29  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  4 32  1  0  0  0  0
  5 33  1  6  0  0  0
  6 34  1  0  0  0  0
  7 35  1  6  0  0  0
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 25 59  1  1  0  0  0
 26 60  1  0  0  0  0
 26 61  1  0  0  0  0
 26 62  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0016970

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])=C(OC([H])([H])[H])C(=O)[C@]([H])(C([H])([H])[H])[C@@]1([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])[C@@]1([H])OC(=O)[C@]([H])(C([H])([H])[H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C23H34O5/c1-14(7-6-8-15(2)11-18-12-16(3)23(26)28-18)9-10-19-17(4)22(25)21(27-5)13-20(19)24/h8-9,13,16-20,24H,6-7,10-12H2,1-5H3/b14-9+,15-8+/t16-,17-,18-,19-,20+/m1/s1

> <INCHI_KEY>
FHZXTBYGLVPEAT-VAXJKGLHSA-N

> <FORMULA>
C23H34O5

> <MOLECULAR_WEIGHT>
390.52

> <EXACT_MASS>
390.240624195

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
44.72906967885795

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,5S)-5-[(2E,6E)-8-[(1R,2R,6R)-2-hydroxy-4-methoxy-6-methyl-5-oxocyclohex-3-en-1-yl]-2,6-dimethylocta-2,6-dien-1-yl]-3-methyloxolan-2-one

> <ALOGPS_LOGP>
4.75

> <JCHEM_LOGP>
3.910967155999999

> <ALOGPS_LOGS>
-4.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.46260801339293

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.393823076861501

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0639301031718764

> <JCHEM_POLAR_SURFACE_AREA>
72.83000000000001

> <JCHEM_REFRACTIVITY>
112.4463

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.45e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,5S)-5-[(2E,6E)-8-[(1R,2R,6R)-2-hydroxy-4-methoxy-6-methyl-5-oxocyclohex-3-en-1-yl]-2,6-dimethylocta-2,6-dien-1-yl]-3-methyloxolan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 62 63  0  0  0  0  0  0  0  0999 V2000
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    2.5128    1.7311    1.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9903   -1.7179    1.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5198    1.4495   -0.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9796    1.9613   -2.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8033    0.2634   -2.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 22 24  1  0
  7 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 27  3  1  0
 24 18  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  5 33  1  6
  6 34  1  0
  7 35  1  6
  8 36  1  0
  8 37  1  0
  9 38  1  0
 11 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
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 17 50  1  0
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 18 52  1  6
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 21 58  1  0
 25 59  1  1
 26 60  1  0
 26 61  1  0
 26 62  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      -8.496   1.298   0.866  0.00  0.00           C+0
HETATM    2  O   UNK     0      -7.383   0.628   1.476  0.00  0.00           O+0
HETATM    3  C   UNK     0      -6.373   0.214   0.594  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.328  -1.008   0.122  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.304  -1.487  -0.793  0.00  0.00           C+0
HETATM    6  O   UNK     0      -4.858  -2.787  -0.453  0.00  0.00           O+0
HETATM    7  C   UNK     0      -4.080  -0.613  -0.906  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.139  -0.914   0.236  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.901  -0.090   0.189  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.701  -0.658   0.075  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.527  -2.118  -0.010  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.497   0.218   0.033  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.365  -0.187   1.232  0.00  0.00           C+0
HETATM   14  C   UNK     0       2.601   0.636   1.283  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.838   0.136   1.227  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.953  -1.339   1.108  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.991   1.050   1.293  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.899   1.052   0.123  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.572  -0.229  -0.217  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.780   0.290  -1.023  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.338   0.716  -2.402  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.128   1.492  -0.225  0.00  0.00           C+0
HETATM   23  O   UNK     0       9.256   2.036  -0.176  0.00  0.00           O+0
HETATM   24  O   UNK     0       7.007   1.902   0.444  0.00  0.00           O+0
HETATM   25  C   UNK     0      -4.453   0.854  -0.916  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.229   1.143  -2.193  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.362   1.180   0.209  0.00  0.00           C+0
HETATM   28  O   UNK     0      -5.286   2.271   0.843  0.00  0.00           O+0
HETATM   29  H   UNK     0      -8.964   0.612   0.139  0.00  0.00           H+0
HETATM   30  H   UNK     0      -8.053   2.151   0.303  0.00  0.00           H+0
HETATM   31  H   UNK     0      -9.200   1.673   1.632  0.00  0.00           H+0
HETATM   32  H   UNK     0      -7.127  -1.702   0.454  0.00  0.00           H+0
HETATM   33  H   UNK     0      -5.767  -1.631  -1.809  0.00  0.00           H+0
HETATM   34  H   UNK     0      -4.400  -3.205  -1.232  0.00  0.00           H+0
HETATM   35  H   UNK     0      -3.548  -0.833  -1.853  0.00  0.00           H+0
HETATM   36  H   UNK     0      -3.649  -0.664   1.213  0.00  0.00           H+0
HETATM   37  H   UNK     0      -2.918  -1.992   0.314  0.00  0.00           H+0
HETATM   38  H   UNK     0      -1.940   0.992   0.250  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.664  -2.645   0.945  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.268  -2.523  -0.758  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.465  -2.412  -0.411  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.219   1.288   0.098  0.00  0.00           H+0
HETATM   43  H   UNK     0       1.040  -0.020  -0.904  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.541  -1.258   1.164  0.00  0.00           H+0
HETATM   45  H   UNK     0       0.822   0.001   2.180  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.513   1.731   1.372  0.00  0.00           H+0
HETATM   47  H   UNK     0       4.990  -1.718   1.208  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.327  -1.771   1.929  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.588  -1.644   0.112  0.00  0.00           H+0
HETATM   50  H   UNK     0       5.559   0.795   2.214  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.669   2.117   1.450  0.00  0.00           H+0
HETATM   52  H   UNK     0       5.435   1.520  -0.772  0.00  0.00           H+0
HETATM   53  H   UNK     0       7.048  -0.650   0.705  0.00  0.00           H+0
HETATM   54  H   UNK     0       5.995  -0.942  -0.803  0.00  0.00           H+0
HETATM   55  H   UNK     0       8.567  -0.473  -1.034  0.00  0.00           H+0
HETATM   56  H   UNK     0       6.509   0.077  -2.794  0.00  0.00           H+0
HETATM   57  H   UNK     0       7.028   1.778  -2.441  0.00  0.00           H+0
HETATM   58  H   UNK     0       8.211   0.562  -3.091  0.00  0.00           H+0
HETATM   59  H   UNK     0      -3.520   1.450  -0.898  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.530   1.426  -3.027  0.00  0.00           H+0
HETATM   61  H   UNK     0      -5.980   1.961  -2.034  0.00  0.00           H+0
HETATM   62  H   UNK     0      -5.803   0.263  -2.535  0.00  0.00           H+0
CONECT    1    2   29   30   31                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   27                                                  
CONECT    4    3    5   32                                                  
CONECT    5    4    6    7   33                                             
CONECT    6    5   34                                                       
CONECT    7    5    8   25   35                                             
CONECT    8    7    9   36   37                                             
CONECT    9    8   10   38                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10   39   40   41                                             
CONECT   12   10   13   42   43                                             
CONECT   13   12   14   44   45                                             
CONECT   14   13   15   46                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15   47   48   49                                             
CONECT   17   15   18   50   51                                             
CONECT   18   17   19   24   52                                             
CONECT   19   18   20   53   54                                             
CONECT   20   19   21   22   55                                             
CONECT   21   20   56   57   58                                             
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   18                                                       
CONECT   25    7   26   27   59                                             
CONECT   26   25   60   61   62                                             
CONECT   27   25   28    3                                                  
CONECT   28   27                                                            
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    4                                                            
CONECT   33    5                                                            
CONECT   34    6                                                            
CONECT   35    7                                                            
CONECT   36    8                                                            
CONECT   37    8                                                            
CONECT   38    9                                                            
CONECT   39   11                                                            
CONECT   40   11                                                            
CONECT   41   11                                                            
CONECT   42   12                                                            
CONECT   43   12                                                            
CONECT   44   13                                                            
CONECT   45   13                                                            
CONECT   46   14                                                            
CONECT   47   16                                                            
CONECT   48   16                                                            
CONECT   49   16                                                            
CONECT   50   17                                                            
CONECT   51   17                                                            
CONECT   52   18                                                            
CONECT   53   19                                                            
CONECT   54   19                                                            
CONECT   55   20                                                            
CONECT   56   21                                                            
CONECT   57   21                                                            
CONECT   58   21                                                            
CONECT   59   25                                                            
CONECT   60   26                                                            
CONECT   61   26                                                            
CONECT   62   26                                                            
MASTER        0    0    0    0    0    0    0    0   62    0  126    0
END

RDKit          3D

62 63  0  0  0  0  0  0  0  0999 V2000
   -8.4956    1.2984    0.8661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3832    0.6276    1.4756 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3733    0.2139    0.5944 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3277   -1.0084    0.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3040   -1.4867   -0.7926 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.8581   -2.7871   -0.4531 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0800   -0.6130   -0.9056 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.1389   -0.9137    0.2361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9010   -0.0896    0.1889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7011   -0.6579    0.0752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5267   -2.1180   -0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4970    0.2175    0.0334 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3648   -0.1871    1.2316 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6011    0.6361    1.2825 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8384    0.1361    1.2271 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9526   -1.3391    1.1081 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9911    1.0501    1.2929 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8994    1.0524    0.1225 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.5715   -0.2293   -0.2173 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7797    0.2899   -1.0233 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.3380    0.7157   -2.4020 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1278    1.4924   -0.2251 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2561    2.0356   -0.1763 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0072    1.9016    0.4443 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4531    0.8542   -0.9158 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.2285    1.1435   -2.1935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3625    1.1802    0.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2860    2.2711    0.8427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9639    0.6116    0.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0532    2.1506    0.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1998    1.6729    1.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1267   -1.7016    0.4537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7669   -1.6314   -1.8093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4001   -3.2047   -1.2318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5476   -0.8330   -1.8534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6490   -0.6639    1.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9179   -1.9920    0.3135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9401    0.9920    0.2500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6636   -2.6452    0.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2683   -2.5226   -0.7578 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4645   -2.4123   -0.4109 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2186    1.2881    0.0980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0405   -0.0196   -0.9035 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5410   -1.2584    1.1640 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8219    0.0010    2.1796 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5128    1.7311    1.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9903   -1.7179    1.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3269   -1.7708    1.9291 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5880   -1.6437    0.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5592    0.7952    2.2136 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6693    2.1167    1.4499 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4346    1.5197   -0.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0478   -0.6503    0.7051 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9950   -0.9420   -0.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5666   -0.4731   -1.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5089    0.0767   -2.7942 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0278    1.7782   -2.4414 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2108    0.5615   -3.0911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5198    1.4495   -0.8983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5296    1.4262   -3.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9796    1.9613   -2.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8033    0.2634   -2.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  5  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 10 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 15 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 22 23  2  0
 22 24  1  0
  7 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  2  0
 27  3  1  0
 24 18  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  4 32  1  0
  5 33  1  6
  6 34  1  0
  7 35  1  6
  8 36  1  0
  8 37  1  0
  9 38  1  0
 11 39  1  0
 11 40  1  0
 11 41  1  0
 12 42  1  0
 12 43  1  0
 13 44  1  0
 13 45  1  0
 14 46  1  0
 16 47  1  0
 16 48  1  0
 16 49  1  0
 17 50  1  0
 17 51  1  0
 18 52  1  6
 19 53  1  0
 19 54  1  0
 20 55  1  6
 21 56  1  0
 21 57  1  0
 21 58  1  0
 25 59  1  1
 26 60  1  0
 26 61  1  0
 26 62  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₃H₃₄O₅

Average Mass

390.5200 Da

Monoisotopic Mass

390.24062 Da

IUPAC Name

(3R,5S)-5-[(2E,6E)-8-[(1R,2R,6R)-2-hydroxy-4-methoxy-6-methyl-5-oxocyclohex-3-en-1-yl]-2,6-dimethylocta-2,6-dien-1-yl]-3-methyloxolan-2-one

Traditional Name

(3R,5S)-5-[(2E,6E)-8-[(1R,2R,6R)-2-hydroxy-4-methoxy-6-methyl-5-oxocyclohex-3-en-1-yl]-2,6-dimethylocta-2,6-dien-1-yl]-3-methyloxolan-2-one

CAS Registry Number

Not Available

SMILES

COC1=C[C@H](O)[C@H](C\C=C(/C)CC\C=C(/C)C[C@@H]2C[C@@H](C)C(=O)O2)[C@@H](C)C1=O

InChI Identifier

InChI=1S/C23H34O5/c1-14(7-6-8-15(2)11-18-12-16(3)23(26)28-18)9-10-19-17(4)22(25)21(27-5)13-20(19)24/h8-9,13,16-20,24H,6-7,10-12H2,1-5H3/b14-9+,15-8+/t16-,17-,18-,19-,20+/m1/s1

InChI Key

FHZXTBYGLVPEAT-VAXJKGLHSA-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	28898082
Taiwanofungus camphoratus	LOTUS Database	35616633

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	4.75	ALOGPS
logP	3.91	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	14.39	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	72.83 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	112.45 m³·mol⁻¹	ChemAxon
Polarizability	44.73 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

NPA022429

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78441663

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139589780

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Liu X, Xia Y, Zhang Y, Sang K, Xiong Z, Wang G, Liu X, Ai L: RNA-Seq transcriptomic analyses of Antrodia camphorata to determine antroquinonol and antrodin C biosynthetic mechanisms in the in situ extractive fermentation. J Sci Food Agric. 2020 Aug 30;100(11):4252-4262. doi: 10.1002/jsfa.10467. Epub 2020 May 21. [PubMed:32378228 ]

Showing NP-Card for Antroquinonol S (NP0016970)

MOL for NP0016970 (Antroquinonol S)

3D MOL for NP0016970 (Antroquinonol S)

3D SDF for NP0016970 (Antroquinonol S)

3D-SDF for NP0016970 (Antroquinonol S)

PDB for NP0016970 (Antroquinonol S)

3D PDB for NP0016970 (Antroquinonol S)

SMILES for NP0016970 (Antroquinonol S)

INCHI for NP0016970 (Antroquinonol S)

Structure for NP0016970 (Antroquinonol S)

3D Structure for NP0016970 (Antroquinonol S)