NP-MRD: Showing NP-Card for Antrodioxolanone (NP0007110)

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Record Information

Version

2.0

Created at

2020-12-09 03:59:42 UTC

Updated at

2021-07-15 16:56:41 UTC

NP-MRD ID

NP0007110

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Antrodioxolanone

Provided By

NPAtlas

Description

Antrodioxolanone belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. Antrodioxolanone is found in Antrodia and Antrodia camphorata. It was first documented in 2007 (PMID: 17559265). Based on a literature review very few articles have been published on antrodioxolanone.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118373D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306242118373D          

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 38 69  1  0  0  0  0
 38 70  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0007110

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C(OC([H])([H])[H])C(OC([H])([H])[H])=C(C(C#C[C@]2(OC(=O)O[C@]2(C#CC2=C(C(OC([H])([H])[H])=C(OC([H])([H])[H])C([H])=C2OC([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])=C1OC([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H32O9/c1-17-19(21(31-5)15-23(33-7)25(17)35-9)11-13-28(3)29(4,38-27(30)37-28)14-12-20-18(2)26(36-10)24(34-8)16-22(20)32-6/h15-16H,1-10H3/t28-,29+

> <INCHI_KEY>
NJECTZSLZHQUFD-ISILISOKSA-N

> <FORMULA>
C29H32O9

> <MOLECULAR_WEIGHT>
524.566

> <EXACT_MASS>
524.20463261

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
56.4634793515679

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R,5S)-4,5-dimethyl-4,5-bis[2-(3,4,6-trimethoxy-2-methylphenyl)ethynyl]-1,3-dioxolan-2-one

> <ALOGPS_LOGP>
4.10

> <JCHEM_LOGP>
5.528451419666666

> <ALOGPS_LOGS>
-4.82

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.089519032144564

> <JCHEM_POLAR_SURFACE_AREA>
90.91000000000001

> <JCHEM_REFRACTIVITY>
135.03480000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.95e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R,5S)-4,5-dimethyl-4,5-bis[2-(3,4,6-trimethoxy-2-methylphenyl)ethynyl]-1,3-dioxolan-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 70 72  0  0  0  0  0  0  0  0999 V2000
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  9 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  3  0
 16 15  1  1
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  1
 24 25  3  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 27 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 31 34  1  0
 34 35  1  0
 35 36  1  0
 34 37  2  0
 37 38  1  0
 13  3  1  0
 22 16  1  0
 37 26  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  4 42  1  0
  7 43  1  0
  7 44  1  0
  7 45  1  0
 10 46  1  0
 10 47  1  0
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 29 58  1  0
 29 59  1  0
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 33 63  1  0
 33 64  1  0
 36 65  1  0
 36 66  1  0
 36 67  1  0
 38 68  1  0
 38 69  1  0
 38 70  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      -3.840   1.248  -3.021  0.00  0.00           C+0
HETATM    2  O   UNK     0      -3.193   0.327  -2.194  0.00  0.00           O+0
HETATM    3  C   UNK     0      -3.434   0.314  -0.832  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.335   1.242  -0.325  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.636   1.298   1.040  0.00  0.00           C+0
HETATM    6  O   UNK     0      -5.527   2.213   1.551  0.00  0.00           O+0
HETATM    7  C   UNK     0      -6.196   3.156   0.733  0.00  0.00           C+0
HETATM    8  C   UNK     0      -4.021   0.409   1.884  0.00  0.00           C+0
HETATM    9  O   UNK     0      -4.323   0.468   3.237  0.00  0.00           O+0
HETATM   10  C   UNK     0      -5.388  -0.283   3.804  0.00  0.00           C+0
HETATM   11  C   UNK     0      -3.130  -0.506   1.369  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.475  -1.456   2.299  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.822  -0.573   0.027  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.898  -1.520  -0.530  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.138  -2.328  -1.006  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.237  -3.320  -1.598  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.010  -2.960  -3.026  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.792  -4.640  -1.458  0.00  0.00           O+0
HETATM   19  C   UNK     0      -0.511  -4.968  -0.126  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.054  -5.849   0.588  0.00  0.00           O+0
HETATM   21  O   UNK     0       0.522  -4.142   0.359  0.00  0.00           O+0
HETATM   22  C   UNK     0       1.029  -3.514  -0.797  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.886  -4.494  -1.560  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.673  -2.251  -0.566  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.231  -1.199  -0.385  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.906   0.046  -0.194  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.366   1.037   0.606  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.154   0.850   1.245  0.00  0.00           O+0
HETATM   29  C   UNK     0       0.616   1.852   2.046  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.028   2.247   0.786  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.247   2.482   0.166  0.00  0.00           C+0
HETATM   32  O   UNK     0       4.949   3.659   0.307  0.00  0.00           O+0
HETATM   33  C   UNK     0       4.556   4.758   1.069  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.785   1.496  -0.629  0.00  0.00           C+0
HETATM   35  O   UNK     0       5.998   1.711  -1.254  0.00  0.00           O+0
HETATM   36  C   UNK     0       7.189   1.334  -0.553  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.117   0.301  -0.799  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.725  -0.754  -1.670  0.00  0.00           C+0
HETATM   39  H   UNK     0      -4.921   1.008  -3.165  0.00  0.00           H+0
HETATM   40  H   UNK     0      -3.371   1.153  -4.042  0.00  0.00           H+0
HETATM   41  H   UNK     0      -3.760   2.298  -2.692  0.00  0.00           H+0
HETATM   42  H   UNK     0      -4.845   1.964  -0.951  0.00  0.00           H+0
HETATM   43  H   UNK     0      -5.455   3.875   0.364  0.00  0.00           H+0
HETATM   44  H   UNK     0      -6.989   3.631   1.341  0.00  0.00           H+0
HETATM   45  H   UNK     0      -6.658   2.672  -0.168  0.00  0.00           H+0
HETATM   46  H   UNK     0      -5.443  -1.303   3.375  0.00  0.00           H+0
HETATM   47  H   UNK     0      -5.324  -0.332   4.896  0.00  0.00           H+0
HETATM   48  H   UNK     0      -6.327   0.242   3.534  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.977  -1.402   3.282  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.604  -2.523   1.962  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.394  -1.205   2.382  0.00  0.00           H+0
HETATM   52  H   UNK     0       0.989  -2.433  -3.075  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.811  -2.308  -3.386  0.00  0.00           H+0
HETATM   54  H   UNK     0      -0.000  -3.883  -3.663  0.00  0.00           H+0
HETATM   55  H   UNK     0       1.691  -4.441  -2.654  0.00  0.00           H+0
HETATM   56  H   UNK     0       2.960  -4.381  -1.382  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.587  -5.514  -1.247  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.222   1.977   2.988  0.00  0.00           H+0
HETATM   59  H   UNK     0      -0.387   1.531   2.397  0.00  0.00           H+0
HETATM   60  H   UNK     0       0.605   2.817   1.524  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.626   3.035   1.406  0.00  0.00           H+0
HETATM   62  H   UNK     0       4.237   4.519   2.095  0.00  0.00           H+0
HETATM   63  H   UNK     0       5.439   5.440   1.165  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.758   5.356   0.597  0.00  0.00           H+0
HETATM   65  H   UNK     0       7.914   2.170  -0.520  0.00  0.00           H+0
HETATM   66  H   UNK     0       6.945   0.991   0.484  0.00  0.00           H+0
HETATM   67  H   UNK     0       7.577   0.439  -1.078  0.00  0.00           H+0
HETATM   68  H   UNK     0       5.155  -0.317  -2.572  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.965  -1.497  -1.978  0.00  0.00           H+0
HETATM   70  H   UNK     0       5.553  -1.272  -1.118  0.00  0.00           H+0
CONECT    1    2   39   40   41                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   13                                                  
CONECT    4    3    5   42                                                  
CONECT    5    4    6    8                                                  
CONECT    6    5    7                                                       
CONECT    7    6   43   44   45                                             
CONECT    8    5    9   11                                                  
CONECT    9    8   10                                                       
CONECT   10    9   46   47   48                                             
CONECT   11    8   12   13                                                  
CONECT   12   11   49   50   51                                             
CONECT   13   11   14    3                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18   22                                             
CONECT   17   16   52   53   54                                             
CONECT   18   16   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   24   16                                             
CONECT   23   22   55   56   57                                             
CONECT   24   22   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27   37                                                  
CONECT   27   26   28   30                                                  
CONECT   28   27   29                                                       
CONECT   29   28   58   59   60                                             
CONECT   30   27   31   61                                                  
CONECT   31   30   32   34                                                  
CONECT   32   31   33                                                       
CONECT   33   32   62   63   64                                             
CONECT   34   31   35   37                                                  
CONECT   35   34   36                                                       
CONECT   36   35   65   66   67                                             
CONECT   37   34   38   26                                                  
CONECT   38   37   68   69   70                                             
CONECT   39    1                                                            
CONECT   40    1                                                            
CONECT   41    1                                                            
CONECT   42    4                                                            
CONECT   43    7                                                            
CONECT   44    7                                                            
CONECT   45    7                                                            
CONECT   46   10                                                            
CONECT   47   10                                                            
CONECT   48   10                                                            
CONECT   49   12                                                            
CONECT   50   12                                                            
CONECT   51   12                                                            
CONECT   52   17                                                            
CONECT   53   17                                                            
CONECT   54   17                                                            
CONECT   55   23                                                            
CONECT   56   23                                                            
CONECT   57   23                                                            
CONECT   58   29                                                            
CONECT   59   29                                                            
CONECT   60   29                                                            
CONECT   61   30                                                            
CONECT   62   33                                                            
CONECT   63   33                                                            
CONECT   64   33                                                            
CONECT   65   36                                                            
CONECT   66   36                                                            
CONECT   67   36                                                            
CONECT   68   38                                                            
CONECT   69   38                                                            
CONECT   70   38                                                            
MASTER        0    0    0    0    0    0    0    0   70    0  144    0
END

RDKit          3D

70 72  0  0  0  0  0  0  0  0999 V2000
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   -3.1926    0.3271   -2.1942 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4342    0.3142   -0.8323 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3348    1.2425   -0.3252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6359    1.2975    1.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5265    2.2134    1.5513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1955    3.1558    0.7334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0205    0.4090    1.8842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3227    0.4683    3.2371 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3878   -0.2830    3.8036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1296   -0.5063    1.3685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4750   -1.4565    2.2989 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8221   -0.5734    0.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8975   -1.5203   -0.5297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1382   -2.3282   -1.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2366   -3.3198   -1.5978 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0104   -2.9603   -3.0265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7920   -4.6399   -1.4581 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5107   -4.9682   -0.1258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0541   -5.8495    0.5875 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5221   -4.1418    0.3585 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0288   -3.5137   -0.7971 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8864   -4.4936   -1.5602 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6734   -2.2505   -0.5664 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2314   -1.1987   -0.3851 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9065    0.0458   -0.1939 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    1.0373    0.6056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1536    0.8495    1.2453 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6164    1.8522    2.0460 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0284    2.2469    0.7862 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2469    2.4817    0.1662 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9492    3.6590    0.3072 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5561    4.7579    1.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7853    1.4965   -0.6287 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9980    1.7113   -1.2539 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1889    1.3344   -0.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1168    0.3013   -0.7990 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7254   -0.7539   -1.6698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9210    1.0080   -3.1653 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3707    1.1531   -4.0415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7602    2.2979   -2.6925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8449    1.9638   -0.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4553    3.8750    0.3642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9890    3.6312    1.3408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6578    2.6725   -0.1675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4429   -1.3032    3.3753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3235   -0.3324    4.8962 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9769   -1.4016    3.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3943   -1.2053    2.3817 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9893   -2.4327   -3.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8105   -2.3078   -3.3858 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0004   -3.8828   -3.6625 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6906   -4.4409   -2.6541 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9596   -4.3806   -1.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5871   -5.5143   -1.2473 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2220    1.9766    2.9876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3873    1.5312    2.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6052    2.8166    1.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6260    3.0353    1.4055 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2366    4.5195    2.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4388    5.4396    1.1655 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7582    5.3562    0.5974 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9140    2.1695   -0.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9447    0.9911    0.4842 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5766    0.4386   -1.0777 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1552   -0.3165   -2.5719 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9645   -1.4968   -1.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5535   -1.2717   -1.1181 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
  6  7  1  0
  5  8  2  0
  8  9  1  0
  9 10  1  0
  8 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  3  0
 16 15  1  1
 16 17  1  0
 16 18  1  0
 18 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  1
 24 25  3  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  1  0
 27 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  1  0
 31 34  1  0
 34 35  1  0
 35 36  1  0
 34 37  2  0
 37 38  1  0
 13  3  1  0
 22 16  1  0
 37 26  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  4 42  1  0
  7 43  1  0
  7 44  1  0
  7 45  1  0
 10 46  1  0
 10 47  1  0
 10 48  1  0
 12 49  1  0
 12 50  1  0
 12 51  1  0
 17 52  1  0
 17 53  1  0
 17 54  1  0
 23 55  1  0
 23 56  1  0
 23 57  1  0
 29 58  1  0
 29 59  1  0
 29 60  1  0
 30 61  1  0
 33 62  1  0
 33 63  1  0
 33 64  1  0
 36 65  1  0
 36 66  1  0
 36 67  1  0
 38 68  1  0
 38 69  1  0
 38 70  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₉H₃₂O₉

Average Mass

524.5660 Da

Monoisotopic Mass

524.20463 Da

IUPAC Name

(4R,5S)-4,5-dimethyl-4,5-bis[2-(3,4,6-trimethoxy-2-methylphenyl)ethynyl]-1,3-dioxolan-2-one

Traditional Name

(4R,5S)-4,5-dimethyl-4,5-bis[2-(3,4,6-trimethoxy-2-methylphenyl)ethynyl]-1,3-dioxolan-2-one

CAS Registry Number

Not Available

SMILES

COC1=CC(OC)=C(OC)C(C)=C1C#C[C@@]1(C)OC(=O)O[C@@]1(C)C#CC1=C(C)C(OC)=C(OC)C=C1OC

InChI Identifier

InChI=1S/C29H32O9/c1-17-19(21(31-5)15-23(33-7)25(17)35-9)11-13-28(3)29(4,38-27(30)37-28)14-12-20-18(2)26(36-10)24(34-8)16-22(20)32-6/h15-16H,1-10H3/t28-,29+

InChI Key

NJECTZSLZHQUFD-ISILISOKSA-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	17559265
Taiwanofungus camphoratus	Fungi	KNApSAcK

Species Where Detected

Species Name	Source	Reference
Antrodia camphorata	KNApSAcK Database	22123792

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Phenoxy compound
Anisole
Methoxybenzene
Alkyl aryl ether
Toluene
Monocyclic benzene moiety
Carbonic acid diester
Ynone
Meta-dioxolane
Carbonic acid derivative
Ether
Organoheterocyclic compound
Oxacycle
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Organic oxygen compound
Organic oxide
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	4.1	ALOGPS
logP	5.53	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Basic)	-4.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	90.91 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	135.03 m³·mol⁻¹	ChemAxon
Polarizability	56.46 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA017885

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00038473

Chemspider ID

20568907

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Antrodioxolanone

METLIN ID

Not Available

PubChem Compound

16737472

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Chen JJ, Lin WJ, Liao CH, Shieh PC: Anti-inflammatory benzenoids from Antrodia camphorata. J Nat Prod. 2007 Jun;70(6):989-92. doi: 10.1021/np070045e. Epub 2007 Jun 9. [PubMed:17559265 ]

Showing NP-Card for Antrodioxolanone (NP0007110)

MOL for NP0007110 (Antrodioxolanone)

3D MOL for NP0007110 (Antrodioxolanone)

3D SDF for NP0007110 (Antrodioxolanone)

3D-SDF for NP0007110 (Antrodioxolanone)

PDB for NP0007110 (Antrodioxolanone)

3D PDB for NP0007110 (Antrodioxolanone)

SMILES for NP0007110 (Antrodioxolanone)

INCHI for NP0007110 (Antrodioxolanone)

Structure for NP0007110 (Antrodioxolanone)

3D Structure for NP0007110 (Antrodioxolanone)