NP-MRD: Showing NP-Card for Benzocamphorin D (NP0009609)

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Record Information

Version

2.0

Created at

2021-01-05 19:13:40 UTC

Updated at

2021-07-15 17:03:45 UTC

NP-MRD ID

NP0009609

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Benzocamphorin D

Provided By

NPAtlas

Description

Benzocamphorin D is found in Taiwanofungus camphoratus. Based on a literature review very few articles have been published on Benzocamphorin D.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242106363D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306242106363D          

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 11 35  1  0  0  0  0
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 11 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 21 44  1  0  0  0  0
 21 45  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0009609

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C1=C(OC2=C(C(OC([H])([H])[H])=C3OC([H])([H])OC3=C2OC([H])([H])[H])C([H])([H])[H])C2=C(OC([H])([H])O2)C(OC([H])([H])[H])=C1C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C19H20O8/c1-9-6-11(15-17(12(9)20-3)24-7-23-15)27-14-10(2)13(21-4)18-19(16(14)22-5)26-8-25-18/h6H,7-8H2,1-5H3

> <INCHI_KEY>
UWSFOKXOTLMKRU-UHFFFAOYSA-N

> <FORMULA>
C19H20O8

> <MOLECULAR_WEIGHT>
376.361

> <EXACT_MASS>
376.115817604

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_POLARIZABILITY>
38.38743457837997

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,7-dimethoxy-5-[(7-methoxy-6-methyl-2H-1,3-benzodioxol-4-yl)oxy]-6-methyl-2H-1,3-benzodioxole

> <ALOGPS_LOGP>
2.46

> <JCHEM_LOGP>
3.2738289160000003

> <ALOGPS_LOGS>
-3.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6292162783308926

> <JCHEM_POLAR_SURFACE_AREA>
73.84000000000002

> <JCHEM_REFRACTIVITY>
93.30460000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,7-dimethoxy-5-[(7-methoxy-6-methyl-2H-1,3-benzodioxol-4-yl)oxy]-6-methyl-2H-1,3-benzodioxole

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 47 50  0  0  0  0  0  0  0  0999 V2000
    5.8394   -1.0198   -0.8400 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0774   -0.3609    0.1484 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7844    0.0500    0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7426   -0.7875    0.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0910   -2.1356    0.8548 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4124   -0.3733    0.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1311    0.8856   -0.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1824    1.2948   -0.4228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2698    0.5168   -0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8178    0.5380    1.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2692    1.3956    2.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9174   -0.2529    1.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4544   -0.2131    2.7460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4765    0.6962    3.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5014   -1.0866    0.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9460   -1.1025   -0.7526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8521   -0.3115   -1.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3411   -0.3659   -2.3147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8123    0.5044   -3.3185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7175   -2.0149   -1.4949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9173   -2.2483   -0.7804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5887   -1.9589    0.5726 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1756    1.7193   -0.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5027    1.3097   -0.4741 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3078    2.3584   -0.8870 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5364    3.5249   -1.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2236    3.0301   -1.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1035   -1.4303   -1.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4026   -1.8812   -0.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4792   -0.3137   -1.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2681   -2.4529    1.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2068   -2.8781    0.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0024   -2.0791    1.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6234   -1.0622    0.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8187    2.3224    1.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0849    1.7443    2.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5339    0.8306    2.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4816    0.2435    2.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3543    1.0268    4.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4510    1.6231    2.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5127   -0.0298   -3.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9189    0.7846   -3.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2497    1.4306   -2.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7348   -1.5690   -1.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2325   -3.3002   -0.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8620    3.9682   -2.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6645    4.2533   -0.2552 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
  4  6  1  0
  6  7  2  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
 12 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 16 20  1  0
 20 21  1  0
 21 22  1  0
  7 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 24  3  1  0
 17  9  1  0
 27 23  1  0
 22 15  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  5 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
 11 35  1  0
 11 36  1  0
 11 37  1  0
 14 38  1  0
 14 39  1  0
 14 40  1  0
 19 41  1  0
 19 42  1  0
 19 43  1  0
 21 44  1  0
 21 45  1  0
 26 46  1  0
 26 47  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       5.839  -1.020  -0.840  0.00  0.00           C+0
HETATM    2  O   UNK     0       5.077  -0.361   0.148  0.00  0.00           O+0
HETATM    3  C   UNK     0       3.784   0.050   0.006  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.743  -0.788   0.341  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.091  -2.136   0.855  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.412  -0.373   0.198  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.131   0.886  -0.282  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.182   1.295  -0.423  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.270   0.517  -0.111  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.818   0.538   1.153  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.269   1.396   2.239  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.917  -0.253   1.457  0.00  0.00           C+0
HETATM   13  O   UNK     0      -3.454  -0.213   2.746  0.00  0.00           O+0
HETATM   14  C   UNK     0      -4.476   0.696   3.114  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.501  -1.087   0.513  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.946  -1.103  -0.753  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.852  -0.312  -1.044  0.00  0.00           C+0
HETATM   18  O   UNK     0      -1.341  -0.366  -2.315  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.812   0.504  -3.318  0.00  0.00           C+0
HETATM   20  O   UNK     0      -3.717  -2.015  -1.495  0.00  0.00           O+0
HETATM   21  C   UNK     0      -4.917  -2.248  -0.780  0.00  0.00           C+0
HETATM   22  O   UNK     0      -4.589  -1.959   0.573  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.176   1.719  -0.615  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.503   1.310  -0.474  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.308   2.358  -0.887  0.00  0.00           O+0
HETATM   26  C   UNK     0       3.536   3.525  -1.082  0.00  0.00           C+0
HETATM   27  O   UNK     0       2.224   3.030  -1.119  0.00  0.00           O+0
HETATM   28  H   UNK     0       5.104  -1.430  -1.578  0.00  0.00           H+0
HETATM   29  H   UNK     0       6.403  -1.881  -0.453  0.00  0.00           H+0
HETATM   30  H   UNK     0       6.479  -0.314  -1.418  0.00  0.00           H+0
HETATM   31  H   UNK     0       2.268  -2.453   1.554  0.00  0.00           H+0
HETATM   32  H   UNK     0       3.207  -2.878   0.053  0.00  0.00           H+0
HETATM   33  H   UNK     0       4.002  -2.079   1.516  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.623  -1.062   0.473  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.819   2.322   1.791  0.00  0.00           H+0
HETATM   36  H   UNK     0      -2.085   1.744   2.891  0.00  0.00           H+0
HETATM   37  H   UNK     0      -0.534   0.831   2.836  0.00  0.00           H+0
HETATM   38  H   UNK     0      -5.482   0.244   2.957  0.00  0.00           H+0
HETATM   39  H   UNK     0      -4.354   1.027   4.186  0.00  0.00           H+0
HETATM   40  H   UNK     0      -4.451   1.623   2.503  0.00  0.00           H+0
HETATM   41  H   UNK     0      -2.513  -0.030  -3.992  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.919   0.785  -3.943  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.250   1.431  -2.898  0.00  0.00           H+0
HETATM   44  H   UNK     0      -5.735  -1.569  -1.127  0.00  0.00           H+0
HETATM   45  H   UNK     0      -5.232  -3.300  -0.857  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.862   3.968  -2.044  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.664   4.253  -0.255  0.00  0.00           H+0
CONECT    1    2   28   29   30                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   24                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4   31   32   33                                             
CONECT    6    4    7   34                                                  
CONECT    7    6    8   23                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   17                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10   35   36   37                                             
CONECT   12   10   13   15                                                  
CONECT   13   12   14                                                       
CONECT   14   13   38   39   40                                             
CONECT   15   12   16   22                                                  
CONECT   16   15   17   20                                                  
CONECT   17   16   18    9                                                  
CONECT   18   17   19                                                       
CONECT   19   18   41   42   43                                             
CONECT   20   16   21                                                       
CONECT   21   20   22   44   45                                             
CONECT   22   21   15                                                       
CONECT   23    7   24   27                                                  
CONECT   24   23   25    3                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   46   47                                             
CONECT   27   26   23                                                       
CONECT   28    1                                                            
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    5                                                            
CONECT   32    5                                                            
CONECT   33    5                                                            
CONECT   34    6                                                            
CONECT   35   11                                                            
CONECT   36   11                                                            
CONECT   37   11                                                            
CONECT   38   14                                                            
CONECT   39   14                                                            
CONECT   40   14                                                            
CONECT   41   19                                                            
CONECT   42   19                                                            
CONECT   43   19                                                            
CONECT   44   21                                                            
CONECT   45   21                                                            
CONECT   46   26                                                            
CONECT   47   26                                                            
MASTER        0    0    0    0    0    0    0    0   47    0  100    0
END

RDKit          3D

47 50  0  0  0  0  0  0  0  0999 V2000
    5.8394   -1.0198   -0.8400 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0774   -0.3609    0.1484 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7844    0.0500    0.0064 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7426   -0.7875    0.3411 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0910   -2.1356    0.8548 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4124   -0.3733    0.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1311    0.8856   -0.2818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1824    1.2948   -0.4228 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2698    0.5168   -0.1105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8178    0.5380    1.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2692    1.3956    2.2393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9174   -0.2529    1.4574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4544   -0.2131    2.7460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4765    0.6962    3.1140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5014   -1.0866    0.5128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9460   -1.1025   -0.7526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8521   -0.3115   -1.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3411   -0.3659   -2.3147 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8123    0.5044   -3.3185 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7175   -2.0149   -1.4949 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9173   -2.2483   -0.7804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5887   -1.9589    0.5726 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1756    1.7193   -0.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5027    1.3097   -0.4741 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3078    2.3584   -0.8870 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5364    3.5249   -1.0816 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2236    3.0301   -1.1194 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1035   -1.4303   -1.5781 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4026   -1.8812   -0.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4792   -0.3137   -1.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2681   -2.4529    1.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2068   -2.8781    0.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0024   -2.0791    1.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6234   -1.0622    0.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8187    2.3224    1.7911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0849    1.7443    2.8914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5339    0.8306    2.8356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4816    0.2435    2.9566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3543    1.0268    4.1861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4510    1.6231    2.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5127   -0.0298   -3.9916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9189    0.7846   -3.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2497    1.4306   -2.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7348   -1.5690   -1.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2325   -3.3002   -0.8573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8620    3.9682   -2.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6645    4.2533   -0.2552 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
  4  6  1  0
  6  7  2  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
 12 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 16 20  1  0
 20 21  1  0
 21 22  1  0
  7 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 24  3  1  0
 17  9  1  0
 27 23  1  0
 22 15  1  0
  1 28  1  0
  1 29  1  0
  1 30  1  0
  5 31  1  0
  5 32  1  0
  5 33  1  0
  6 34  1  0
 11 35  1  0
 11 36  1  0
 11 37  1  0
 14 38  1  0
 14 39  1  0
 14 40  1  0
 19 41  1  0
 19 42  1  0
 19 43  1  0
 21 44  1  0
 21 45  1  0
 26 46  1  0
 26 47  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₁₉H₂₀O₈

Average Mass

376.3610 Da

Monoisotopic Mass

376.11582 Da

IUPAC Name

4,7-dimethoxy-5-[(7-methoxy-6-methyl-2H-1,3-benzodioxol-4-yl)oxy]-6-methyl-2H-1,3-benzodioxole

Traditional Name

4,7-dimethoxy-5-[(7-methoxy-6-methyl-2H-1,3-benzodioxol-4-yl)oxy]-6-methyl-2H-1,3-benzodioxole

CAS Registry Number

Not Available

SMILES

COC1=C2OCOC2=C(OC2=C(OC)C3=C(OCO3)C(OC)=C2C)C=C1C

InChI Identifier

InChI=1S/C19H20O8/c1-9-6-11(15-17(12(9)20-3)24-7-23-15)27-14-10(2)13(21-4)18-19(16(14)22-5)26-8-25-18/h6H,7-8H2,1-5H3

InChI Key

UWSFOKXOTLMKRU-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
Taiwanofungus camphoratus	NPAtlas	21115251

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Ethers

Direct Parent

Diarylethers

Alternative Parents

Substituents

Diaryl ether
Benzodioxole
Anisole
Alkyl aryl ether
Benzenoid
Oxacycle
Organoheterocyclic compound
Acetal
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	2.46	ALOGPS
logP	3.27	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	73.84 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	93.3 m³·mol⁻¹	ChemAxon
Polarizability	38.39 Å³	ChemAxon
Number of Rings	4	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

NPA002940

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78435582

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

54670182

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Benzocamphorin D (NP0009609)

MOL for NP0009609 (Benzocamphorin D)

3D MOL for NP0009609 (Benzocamphorin D)

3D SDF for NP0009609 (Benzocamphorin D)

3D-SDF for NP0009609 (Benzocamphorin D)

PDB for NP0009609 (Benzocamphorin D)

3D PDB for NP0009609 (Benzocamphorin D)

SMILES for NP0009609 (Benzocamphorin D)

INCHI for NP0009609 (Benzocamphorin D)

Structure for NP0009609 (Benzocamphorin D)

3D Structure for NP0009609 (Benzocamphorin D)