NP-MRD: Showing NP-Card for Brasixanthone D (NP0024491)

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Record Information

Version

2.0

Created at

2021-06-19 16:51:42 UTC

Updated at

2021-06-29 23:48:52 UTC

NP-MRD ID

NP0024491

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Brasixanthone D

Provided By

JEOL Database JEOL Logo

Description

Brasixanthone D is found in Calophyllum brasiliense, Calophyllum brasilienses and Calophyllum brasiliensis. Brasixanthone D was first documented in 2002 (Ito, C., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192118513D          

 52 56  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306192118513D          

 52 56  0  0  0  0            999 V2000
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    1.4055    1.2188   -3.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9348    2.5298    3.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3422    2.4168    6.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7737    1.5894    8.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2239    1.3347    6.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7438    0.8565    3.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 24  1  0  0  0  0
 30  2  1  0  0  0  0
 27 16  2  0  0  0  0
 21 20  2  0  0  0  0
 20 19  1  0  0  0  0
 19 18  2  0  0  0  0
 16  8  1  0  0  0  0
 24 23  2  0  0  0  0
 23 21  1  0  0  0  0
  8  7  2  0  0  0  0
 25 26  2  0  0  0  0
  2  4  1  0  0  0  0
 28 29  1  0  0  0  0
  6 28  2  0  0  0  0
  2  1  1  0  0  0  0
 28 27  1  0  0  0  0
  2  3  1  0  0  0  0
  7 30  1  0  0  0  0
 21 22  1  0  0  0  0
  4  5  2  0  0  0  0
  8  9  1  0  0  0  0
 24 18  1  0  0  0  0
  9 11  1  0  0  0  0
  5  6  1  0  0  0  0
 11 13  1  0  0  0  0
 18 17  1  0  0  0  0
 13 14  1  0  0  0  0
 17 16  1  0  0  0  0
 13 15  1  0  0  0  0
  6  7  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 27 25  1  0  0  0  0
  9 10  1  0  0  0  0
  4 37  1  0  0  0  0
  5 38  1  0  0  0  0
 20 49  1  0  0  0  0
 19 48  1  0  0  0  0
 23 51  1  0  0  0  0
 29 52  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  1 33  1  0  0  0  0
  3 34  1  0  0  0  0
  3 35  1  0  0  0  0
  3 36  1  0  0  0  0
 22 50  1  0  0  0  0
  9 39  1  0  0  0  0
 11 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
 10 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0024491

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C2OC3=C(C(=O)C2=C1[H])C(O[H])=C1C([H])=C([H])C(OC1=C3[C@@]([H])(O[H])[C@]1([H])OC1(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C23H22O7/c1-22(2)8-7-11-16(25)14-17(26)12-9-10(24)5-6-13(12)28-20(14)15(19(11)29-22)18(27)21-23(3,4)30-21/h5-9,18,21,24-25,27H,1-4H3/t18-,21+/m1/s1

> <INCHI_KEY>
MDJODYOPXIPBEH-NQIIRXRSSA-N

> <FORMULA>
C23H22O7

> <MOLECULAR_WEIGHT>
410.422

> <EXACT_MASS>
410.136553048

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
42.72833007754977

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
12-[(R)-[(2S)-3,3-dimethyloxiran-2-yl](hydroxy)methyl]-5,8-dihydroxy-2,2-dimethyl-2,6-dihydro-1,11-dioxatetracen-6-one

> <ALOGPS_LOGP>
3.70

> <JCHEM_LOGP>
3.733968593000001

> <ALOGPS_LOGS>
-3.67

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.157400237794297

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.13580690186698

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6228104054202377

> <JCHEM_POLAR_SURFACE_AREA>
108.75

> <JCHEM_REFRACTIVITY>
109.45929999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.80e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
12-[(R)-[(2S)-3,3-dimethyloxiran-2-yl](hydroxy)methyl]-5,8-dihydroxy-2,2-dimethyl-1,11-dioxatetracen-6-one

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 52 56  0  0  0  0  0  0  0  0999 V2000
   -2.0904    1.0379   -3.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2294    1.8571   -2.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4816    3.3279   -2.5583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3773    1.3149   -1.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2790    1.0610   -0.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0120    1.3378    0.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8920    1.6988   -0.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3611    1.9538    0.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5533    2.3280   -0.4500 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2114    3.4789    0.0869 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5399    1.1983   -0.5301 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4876    1.3270   -1.6091 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6179    0.1859   -1.6632 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3111   -1.1162   -1.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6650    0.2050   -2.8163 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4653    1.8363    1.8188 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7039    2.0660    2.3781 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8527    1.9916    3.7370 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1240    2.2651    4.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3540    2.2032    5.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3130    1.8692    6.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5858    1.8213    7.8149 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0413    1.5954    5.9906 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8234    1.6609    4.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4974    1.3807    4.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4473    1.0671    4.7549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6514    1.4859    2.5842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8850    1.2344    1.9704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9938    0.8786    2.7029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9450    1.7804   -1.5560 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9991    1.0749   -4.1076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8704   -0.0125   -3.2705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2536    1.4037   -4.1035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5424    3.9434   -1.6528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4098    3.4601   -3.1251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6536    3.7345   -3.1508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3265    1.1493   -1.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1177    0.6852    0.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2276    2.6373   -1.4465 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0002    3.6063   -0.4700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9467    0.9256    0.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0290   -1.0403   -0.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5797   -1.8876   -1.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8575   -1.4465   -2.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1037   -0.2990   -3.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7437   -0.3221   -2.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4055    1.2188   -3.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9348    2.5298    3.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3422    2.4168    6.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7737    1.5894    8.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2239    1.3347    6.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7438    0.8565    3.6545 H   0  0  0  0  0  0  0  0  0  0  0  0
 25 24  1  0
 30  2  1  0
 27 16  2  0
 21 20  2  0
 20 19  1  0
 19 18  2  0
 16  8  1  0
 24 23  2  0
 23 21  1  0
  8  7  2  0
 25 26  2  0
  2  4  1  0
 28 29  1  0
  6 28  2  0
  2  1  1  0
 28 27  1  0
  2  3  1  0
  7 30  1  0
 21 22  1  0
  4  5  2  0
  8  9  1  0
 24 18  1  0
  9 11  1  0
  5  6  1  0
 11 13  1  0
 18 17  1  0
 13 14  1  0
 17 16  1  0
 13 15  1  0
  6  7  1  0
 11 12  1  0
 12 13  1  0
 27 25  1  0
  9 10  1  0
  4 37  1  0
  5 38  1  0
 20 49  1  0
 19 48  1  0
 23 51  1  0
 29 52  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
 22 50  1  0
  9 39  1  0
 11 41  1  0
 14 42  1  0
 14 43  1  0
 14 44  1  0
 15 45  1  0
 15 46  1  0
 15 47  1  0
 10 40  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.090   1.038  -3.497  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.229   1.857  -2.208  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.482   3.328  -2.558  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.377   1.315  -1.398  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.279   1.061  -0.091  0.00  0.00           C+0
HETATM    6  C   UNK     0      -2.012   1.338   0.580  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.892   1.699  -0.187  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.361   1.954   0.415  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.553   2.328  -0.450  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.211   3.479   0.087  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.540   1.198  -0.530  0.00  0.00           C+0
HETATM   12  O   UNK     0       3.488   1.327  -1.609  0.00  0.00           O+0
HETATM   13  C   UNK     0       2.618   0.186  -1.663  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.311  -1.116  -1.402  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.665   0.205  -2.816  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.465   1.836   1.819  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.704   2.066   2.378  0.00  0.00           O+0
HETATM   18  C   UNK     0       1.853   1.992   3.737  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.124   2.265   4.243  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.354   2.203   5.619  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.313   1.869   6.481  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.586   1.821   7.815  0.00  0.00           O+0
HETATM   23  C   UNK     0       1.041   1.595   5.991  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.823   1.661   4.611  0.00  0.00           C+0
HETATM   25  C   UNK     0      -0.497   1.381   4.044  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.447   1.067   4.755  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.651   1.486   2.584  0.00  0.00           C+0
HETATM   28  C   UNK     0      -1.885   1.234   1.970  0.00  0.00           C+0
HETATM   29  O   UNK     0      -2.994   0.879   2.703  0.00  0.00           O+0
HETATM   30  O   UNK     0      -0.945   1.780  -1.556  0.00  0.00           O+0
HETATM   31  H   UNK     0      -2.999   1.075  -4.108  0.00  0.00           H+0
HETATM   32  H   UNK     0      -1.870  -0.013  -3.271  0.00  0.00           H+0
HETATM   33  H   UNK     0      -1.254   1.404  -4.104  0.00  0.00           H+0
HETATM   34  H   UNK     0      -2.542   3.943  -1.653  0.00  0.00           H+0
HETATM   35  H   UNK     0      -3.410   3.460  -3.125  0.00  0.00           H+0
HETATM   36  H   UNK     0      -1.654   3.735  -3.151  0.00  0.00           H+0
HETATM   37  H   UNK     0      -4.327   1.149  -1.900  0.00  0.00           H+0
HETATM   38  H   UNK     0      -4.118   0.685   0.486  0.00  0.00           H+0
HETATM   39  H   UNK     0       1.228   2.637  -1.446  0.00  0.00           H+0
HETATM   40  H   UNK     0       3.000   3.606  -0.470  0.00  0.00           H+0
HETATM   41  H   UNK     0       2.947   0.926   0.436  0.00  0.00           H+0
HETATM   42  H   UNK     0       4.029  -1.040  -0.579  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.580  -1.888  -1.141  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.857  -1.446  -2.292  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.104  -0.299  -3.684  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.744  -0.322  -2.551  0.00  0.00           H+0
HETATM   47  H   UNK     0       1.406   1.219  -3.134  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.935   2.530   3.569  0.00  0.00           H+0
HETATM   49  H   UNK     0       4.342   2.417   6.018  0.00  0.00           H+0
HETATM   50  H   UNK     0       1.774   1.589   8.296  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.224   1.335   6.656  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.744   0.857   3.655  0.00  0.00           H+0
CONECT    1    2   31   32   33                                             
CONECT    2   30    4    1    3                                             
CONECT    3    2   34   35   36                                             
CONECT    4    2    5   37                                                  
CONECT    5    4    6   38                                                  
CONECT    6   28    5    7                                                  
CONECT    7    8   30    6                                                  
CONECT    8   16    7    9                                                  
CONECT    9    8   11   10   39                                             
CONECT   10    9   40                                                       
CONECT   11    9   13   12   41                                             
CONECT   12   11   13                                                       
CONECT   13   11   14   15   12                                             
CONECT   14   13   42   43   44                                             
CONECT   15   13   45   46   47                                             
CONECT   16   27    8   17                                                  
CONECT   17   18   16                                                       
CONECT   18   19   24   17                                                  
CONECT   19   20   18   48                                                  
CONECT   20   21   19   49                                                  
CONECT   21   20   23   22                                                  
CONECT   22   21   50                                                       
CONECT   23   24   21   51                                                  
CONECT   24   25   23   18                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   16   28   25                                                  
CONECT   28   29    6   27                                                  
CONECT   29   28   52                                                       
CONECT   30    2    7                                                       
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    3                                                            
CONECT   35    3                                                            
CONECT   36    3                                                            
CONECT   37    4                                                            
CONECT   38    5                                                            
CONECT   39    9                                                            
CONECT   40   10                                                            
CONECT   41   11                                                            
CONECT   42   14                                                            
CONECT   43   14                                                            
CONECT   44   14                                                            
CONECT   45   15                                                            
CONECT   46   15                                                            
CONECT   47   15                                                            
CONECT   48   19                                                            
CONECT   49   20                                                            
CONECT   50   22                                                            
CONECT   51   23                                                            
CONECT   52   29                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  112    0
END

RDKit          3D

52 56  0  0  0  0  0  0  0  0999 V2000
   -2.0904    1.0379   -3.4967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2294    1.8571   -2.2078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4816    3.3279   -2.5583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3773    1.3149   -1.3976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2790    1.0610   -0.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0120    1.3378    0.5796 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8920    1.6988   -0.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3611    1.9538    0.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5533    2.3280   -0.4500 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2114    3.4789    0.0869 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7039    2.0660    2.3781 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8527    1.9916    3.7370 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1240    2.2651    4.2432 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3540    2.2032    5.6190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3130    1.8692    6.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5858    1.8213    7.8149 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0413    1.5954    5.9906 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8234    1.6609    4.6107 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4974    1.3807    4.0442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4473    1.0671    4.7549 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6514    1.4859    2.5842 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8850    1.2344    1.9704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9938    0.8786    2.7029 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0290   -1.0403   -0.5786 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5797   -1.8876   -1.1411 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8575   -1.4465   -2.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1037   -0.2990   -3.6842 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7437   -0.3221   -2.5506 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4055    1.2188   -3.1340 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9348    2.5298    3.5691 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3422    2.4168    6.0184 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7737    1.5894    8.2963 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2239    1.3347    6.6562 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 31  1  0
  1 32  1  0
  1 33  1  0
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  3 35  1  0
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 15 46  1  0
 15 47  1  0
 10 40  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₂₂O₇

Average Mass

410.4220 Da

Monoisotopic Mass

410.13655 Da

IUPAC Name

12-[(R)-[(2S)-3,3-dimethyloxiran-2-yl](hydroxy)methyl]-5,8-dihydroxy-2,2-dimethyl-2,6-dihydro-1,11-dioxatetracen-6-one

Traditional Name

12-[(R)-[(2S)-3,3-dimethyloxiran-2-yl](hydroxy)methyl]-5,8-dihydroxy-2,2-dimethyl-1,11-dioxatetracen-6-one

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C([H])=C2OC3=C(C(=O)C2=C1[H])C(O[H])=C1C([H])=C([H])C(OC1=C3[C@@]([H])(O[H])[C@]1([H])OC1(C([H])([H])[H])C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C23H22O7/c1-22(2)8-7-11-16(25)14-17(26)12-9-10(24)5-6-13(12)28-20(14)15(19(11)29-22)18(27)21-23(3,4)30-21/h5-9,18,21,24-25,27H,1-4H3/t18-,21+/m1/s1

InChI Key

MDJODYOPXIPBEH-NQIIRXRSSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, acetone-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Calophyllum brasiliense	LOTUS Database	35616633
Calophyllum brasilienses	JEOL database	Ito, C., et al, J. Nat. Prod. 65, 267 (2002)
Calophyllum brasiliensis	Plant	KNApSAcK

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	3.7	ALOGPS
logP	3.73	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	8.14	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	108.75 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	109.46 m³·mol⁻¹	ChemAxon
Polarizability	42.73 Å³	ChemAxon
Number of Rings	5	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

Not Available

References

General References

Ito, C., et al. (2002). Ito, C., et al, J. Nat. Prod. 65, 267 (2002). J. Nat. Prod..

Showing NP-Card for Brasixanthone D (NP0024491)

MOL for NP0024491 (Brasixanthone D)

3D MOL for NP0024491 (Brasixanthone D)

3D SDF for NP0024491 (Brasixanthone D)

3D-SDF for NP0024491 (Brasixanthone D)

PDB for NP0024491 (Brasixanthone D)

3D PDB for NP0024491 (Brasixanthone D)

SMILES for NP0024491 (Brasixanthone D)

INCHI for NP0024491 (Brasixanthone D)

Structure for NP0024491 (Brasixanthone D)

3D Structure for NP0024491 (Brasixanthone D)