NP-MRD: Showing NP-Card for busseihydroquinone D (NP0036841)

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Record Information

Version

2.0

Created at

2021-06-20 19:54:34 UTC

Updated at

2021-06-30 00:08:43 UTC

NP-MRD ID

NP0036841

Secondary Accession Numbers

None

Natural Product Identification

Common Name

busseihydroquinone D

Provided By

JEOL Database JEOL Logo

Description

busseihydroquinone D is found in Pentas bussei. busseihydroquinone D was first documented in 2012 (Endale, M., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202121543D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306202121543D          

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  5  6  1  0  0  0  0
 20 21  1  0  0  0  0
 11 12  2  0  0  0  0
 22 41  1  0  0  0  0
  6  8  1  0  0  0  0
 22 23  2  0  0  0  0
 13 36  1  0  0  0  0
 12 35  1  0  0  0  0
  4 32  1  0  0  0  0
 10 34  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
  8 33  1  0  0  0  0
 17 37  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0036841

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C1=C(O[H])C2=C([H])C([H])=C3O[C@]4(C(=C([H])C3=C2C(OC([H])([H])[H])=C1[H])\C(=C(\C([H])=O)C([H])([H])[H])C([H])([H])C4([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H20O6/c1-11(10-23)12-6-7-22(2)16(12)8-14-17(28-22)5-4-13-19(14)18(27-3)9-15(20(13)24)21(25)26/h4-5,8-10,24H,6-7H2,1-3H3,(H,25,26)/b12-11+/t22-/m1/s1

> <INCHI_KEY>
ZSKLSJMYNRFZJZ-VDZCTEQFSA-N

> <FORMULA>
C22H20O6

> <MOLECULAR_WEIGHT>
380.396

> <EXACT_MASS>
380.125988364

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
40.12340077826739

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(12R,15E)-6-hydroxy-3-methoxy-12-methyl-15-(1-oxopropan-2-ylidene)-11-oxatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadeca-1,3,5,7,9,16-hexaene-5-carboxylic acid

> <ALOGPS_LOGP>
3.36

> <JCHEM_LOGP>
3.6142959576666662

> <ALOGPS_LOGS>
-4.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.16290435388683

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.4338246503130008

> <JCHEM_PKA_STRONGEST_BASIC>
-4.237221869480505

> <JCHEM_POLAR_SURFACE_AREA>
93.06000000000002

> <JCHEM_REFRACTIVITY>
104.6791

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.40e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(12R,15E)-6-hydroxy-3-methoxy-12-methyl-15-(1-oxopropan-2-ylidene)-11-oxatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadeca-1,3,5,7,9,16-hexaene-5-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 48 51  0  0  0  0  0  0  0  0999 V2000
    0.3472    2.7839   -0.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6471    1.8188    0.1422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3571    1.4385   -0.9743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4207    2.2797   -1.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1673    2.0189   -2.4659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2850    2.9047   -2.8602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9810    2.7327   -3.8470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4775    3.9425   -2.0306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8371    0.9078   -3.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5341    0.6230   -4.4105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7826    0.0301   -2.8939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4779   -1.0759   -3.7118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4569   -1.9622   -3.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2748   -1.7757   -2.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0134   -0.7087   -1.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0283    0.2548   -1.7045 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7026   -0.7160   -0.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8195   -1.4448    0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6131   -1.7239    1.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8027   -0.9319    2.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2757    0.4618    2.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6552   -1.4196    3.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8722   -0.7551    4.4495 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2882   -3.0602    0.9955 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7151   -3.5753   -0.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2819   -2.3301   -1.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4390   -1.7159   -1.8886 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2449   -2.7191   -2.0023 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0398    2.3832   -0.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1104    3.7108   -0.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9200    3.0224    0.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6433    3.1391   -0.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2408    4.4287   -2.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2506    1.2823   -4.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0455   -1.2558   -4.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2419   -2.8017   -4.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2630   -0.2049    0.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3383    0.4433    3.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1108    0.9708    1.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9894    1.0917    3.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0888   -2.4250    3.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0868   -3.7783    1.7970 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3719   -2.9219    0.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4410   -4.1848   -0.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8532   -4.2284   -0.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2945   -1.4573   -1.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1176   -0.8061   -2.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7825   -2.4108   -2.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  2  0
  6  7  2  0
 15 14  1  0
 12 13  1  0
  4  5  1  0
 13 14  2  0
  5  9  2  0
 15 17  1  0
 14 28  1  0
 28 26  1  0
 18 17  2  0
 18 26  1  0
  9 11  1  0
 15 16  2  0
  9 10  1  0
 11 16  1  0
  3  2  1  0
 26 25  1  0
 25 24  1  0
 24 19  1  0
 19 18  1  0
 26 27  1  0
  2  1  1  0
 19 20  2  0
 16  3  1  0
 20 22  1  0
  5  6  1  0
 20 21  1  0
 11 12  2  0
 22 41  1  0
  6  8  1  0
 22 23  2  0
 13 36  1  0
 12 35  1  0
  4 32  1  0
 10 34  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  8 33  1  0
 17 37  1  0
 25 44  1  0
 25 45  1  0
 24 42  1  0
 24 43  1  0
 27 46  1  0
 27 47  1  0
 27 48  1  0
 21 38  1  0
 21 39  1  0
 21 40  1  0
M  END

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0       0.347   2.784  -0.215  0.00  0.00           C+0
HETATM    2  O   UNK     0      -0.647   1.819   0.142  0.00  0.00           O+0
HETATM    3  C   UNK     0      -1.357   1.438  -0.974  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.421   2.280  -1.324  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.167   2.019  -2.466  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.285   2.905  -2.860  0.00  0.00           C+0
HETATM    7  O   UNK     0      -4.981   2.733  -3.847  0.00  0.00           O+0
HETATM    8  O   UNK     0      -4.478   3.942  -2.031  0.00  0.00           O+0
HETATM    9  C   UNK     0      -2.837   0.908  -3.253  0.00  0.00           C+0
HETATM   10  O   UNK     0      -3.534   0.623  -4.410  0.00  0.00           O+0
HETATM   11  C   UNK     0      -1.783   0.030  -2.894  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.478  -1.076  -3.712  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.457  -1.962  -3.396  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.275  -1.776  -2.235  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.013  -0.709  -1.361  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.028   0.255  -1.704  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.703  -0.716  -0.074  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.819  -1.445   0.039  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.613  -1.724   1.236  0.00  0.00           C+0
HETATM   20  C   UNK     0       2.803  -0.932   2.314  0.00  0.00           C+0
HETATM   21  C   UNK     0       2.276   0.462   2.501  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.655  -1.420   3.442  0.00  0.00           C+0
HETATM   23  O   UNK     0       3.872  -0.755   4.449  0.00  0.00           O+0
HETATM   24  C   UNK     0       3.288  -3.060   0.996  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.715  -3.575  -0.319  0.00  0.00           C+0
HETATM   26  C   UNK     0       2.282  -2.330  -1.092  0.00  0.00           C+0
HETATM   27  C   UNK     0       3.439  -1.716  -1.889  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.245  -2.719  -2.002  0.00  0.00           O+0
HETATM   29  H   UNK     0       1.040   2.383  -0.964  0.00  0.00           H+0
HETATM   30  H   UNK     0      -0.110   3.711  -0.577  0.00  0.00           H+0
HETATM   31  H   UNK     0       0.920   3.022   0.686  0.00  0.00           H+0
HETATM   32  H   UNK     0      -2.643   3.139  -0.696  0.00  0.00           H+0
HETATM   33  H   UNK     0      -5.241   4.429  -2.408  0.00  0.00           H+0
HETATM   34  H   UNK     0      -4.251   1.282  -4.536  0.00  0.00           H+0
HETATM   35  H   UNK     0      -2.046  -1.256  -4.625  0.00  0.00           H+0
HETATM   36  H   UNK     0      -0.242  -2.802  -4.051  0.00  0.00           H+0
HETATM   37  H   UNK     0       0.263  -0.205   0.771  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.338   0.443   3.066  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.111   0.971   1.549  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.989   1.092   3.044  0.00  0.00           H+0
HETATM   41  H   UNK     0       4.089  -2.425   3.336  0.00  0.00           H+0
HETATM   42  H   UNK     0       3.087  -3.778   1.797  0.00  0.00           H+0
HETATM   43  H   UNK     0       4.372  -2.922   0.903  0.00  0.00           H+0
HETATM   44  H   UNK     0       3.441  -4.185  -0.869  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.853  -4.228  -0.122  0.00  0.00           H+0
HETATM   46  H   UNK     0       4.295  -1.457  -1.256  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.118  -0.806  -2.409  0.00  0.00           H+0
HETATM   48  H   UNK     0       3.783  -2.411  -2.664  0.00  0.00           H+0
CONECT    1    2   29   30   31                                             
CONECT    2    3    1                                                       
CONECT    3    4    2   16                                                  
CONECT    4    3    5   32                                                  
CONECT    5    4    9    6                                                  
CONECT    6    7    5    8                                                  
CONECT    7    6                                                            
CONECT    8    6   33                                                       
CONECT    9    5   11   10                                                  
CONECT   10    9   34                                                       
CONECT   11    9   16   12                                                  
CONECT   12   13   11   35                                                  
CONECT   13   12   14   36                                                  
CONECT   14   15   13   28                                                  
CONECT   15   14   17   16                                                  
CONECT   16   15   11    3                                                  
CONECT   17   15   18   37                                                  
CONECT   18   17   26   19                                                  
CONECT   19   24   18   20                                                  
CONECT   20   19   22   21                                                  
CONECT   21   20   38   39   40                                             
CONECT   22   20   41   23                                                  
CONECT   23   22                                                            
CONECT   24   25   19   42   43                                             
CONECT   25   26   24   44   45                                             
CONECT   26   28   18   25   27                                             
CONECT   27   26   46   47   48                                             
CONECT   28   14   26                                                       
CONECT   29    1                                                            
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    4                                                            
CONECT   33    8                                                            
CONECT   34   10                                                            
CONECT   35   12                                                            
CONECT   36   13                                                            
CONECT   37   17                                                            
CONECT   38   21                                                            
CONECT   39   21                                                            
CONECT   40   21                                                            
CONECT   41   22                                                            
CONECT   42   24                                                            
CONECT   43   24                                                            
CONECT   44   25                                                            
CONECT   45   25                                                            
CONECT   46   27                                                            
CONECT   47   27                                                            
CONECT   48   27                                                            
MASTER        0    0    0    0    0    0    0    0   48    0  102    0
END

RDKit          3D

48 51  0  0  0  0  0  0  0  0999 V2000
    0.3472    2.7839   -0.2150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6471    1.8188    0.1422 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3571    1.4385   -0.9743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4207    2.2797   -1.3238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1673    2.0189   -2.4659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2850    2.9047   -2.8602 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9810    2.7327   -3.8470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4775    3.9425   -2.0306 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8371    0.9078   -3.2530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5341    0.6230   -4.4105 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7826    0.0301   -2.8939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4779   -1.0759   -3.7118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4569   -1.9622   -3.3957 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2748   -1.7757   -2.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0134   -0.7087   -1.3615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0283    0.2548   -1.7045 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7026   -0.7160   -0.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8195   -1.4448    0.0391 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6131   -1.7239    1.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8027   -0.9319    2.3140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2757    0.4618    2.5013 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6552   -1.4196    3.4424 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8722   -0.7551    4.4495 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2882   -3.0602    0.9955 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7151   -3.5753   -0.3191 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2819   -2.3301   -1.0923 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4390   -1.7159   -1.8886 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2449   -2.7191   -2.0023 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0398    2.3832   -0.9635 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1104    3.7108   -0.5770 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9200    3.0224    0.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6433    3.1391   -0.6960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2408    4.4287   -2.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2506    1.2823   -4.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0455   -1.2558   -4.6245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2419   -2.8017   -4.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2630   -0.2049    0.7708 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3383    0.4433    3.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1108    0.9708    1.5487 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9894    1.0917    3.0436 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0888   -2.4250    3.3358 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0868   -3.7783    1.7970 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3719   -2.9219    0.9031 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4410   -4.1848   -0.8692 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8532   -4.2284   -0.1220 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2945   -1.4573   -1.2557 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1176   -0.8061   -2.4089 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7825   -2.4108   -2.6635 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  4  2  0
  6  7  2  0
 15 14  1  0
 12 13  1  0
  4  5  1  0
 13 14  2  0
  5  9  2  0
 15 17  1  0
 14 28  1  0
 28 26  1  0
 18 17  2  0
 18 26  1  0
  9 11  1  0
 15 16  2  0
  9 10  1  0
 11 16  1  0
  3  2  1  0
 26 25  1  0
 25 24  1  0
 24 19  1  0
 19 18  1  0
 26 27  1  0
  2  1  1  0
 19 20  2  0
 16  3  1  0
 20 22  1  0
  5  6  1  0
 20 21  1  0
 11 12  2  0
 22 41  1  0
  6  8  1  0
 22 23  2  0
 13 36  1  0
 12 35  1  0
  4 32  1  0
 10 34  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  8 33  1  0
 17 37  1  0
 25 44  1  0
 25 45  1  0
 24 42  1  0
 24 43  1  0
 27 46  1  0
 27 47  1  0
 27 48  1  0
 21 38  1  0
 21 39  1  0
 21 40  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₂₀O₆

Average Mass

380.3960 Da

Monoisotopic Mass

380.12599 Da

IUPAC Name

(12R,15E)-6-hydroxy-3-methoxy-12-methyl-15-(1-oxopropan-2-ylidene)-11-oxatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadeca-1,3,5,7,9,16-hexaene-5-carboxylic acid

Traditional Name

(12R,15E)-6-hydroxy-3-methoxy-12-methyl-15-(1-oxopropan-2-ylidene)-11-oxatetracyclo[8.7.0.0^{2,7}.0^{12,16}]heptadeca-1,3,5,7,9,16-hexaene-5-carboxylic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)C1=C(O[H])C2=C([H])C([H])=C3O[C@]4(C(=C([H])C3=C2C(OC([H])([H])[H])=C1[H])\C(=C(\C([H])=O)C([H])([H])[H])C([H])([H])C4([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C22H20O6/c1-11(10-23)12-6-7-22(2)16(12)8-14-17(28-22)5-4-13-19(14)18(27-3)9-15(20(13)24)21(25)26/h4-5,8-10,24H,6-7H2,1-3H3,(H,25,26)/b12-11+/t22-/m1/s1

InChI Key

ZSKLSJMYNRFZJZ-VDZCTEQFSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, DMSO-d6, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, DMSO-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
Rhodopentas bussei	JEOL database	Endale, M., et al, J. Nat. Prod. 75, 1299 (2012)

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	3.36	ALOGPS
logP	3.61	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	2.43	ChemAxon
pKa (Strongest Basic)	-4.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	93.06 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	104.68 m³·mol⁻¹	ChemAxon
Polarizability	40.12 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

Not Available

References

General References

Endale, M., et al. (2012). Endale, M., et al, J. Nat. Prod. 75, 1299 (2012). J. Nat. Prod..

Showing NP-Card for busseihydroquinone D (NP0036841)

MOL for NP0036841 (busseihydroquinone D)

3D MOL for NP0036841 (busseihydroquinone D)

3D SDF for NP0036841 (busseihydroquinone D)

3D-SDF for NP0036841 (busseihydroquinone D)

PDB for NP0036841 (busseihydroquinone D)

3D PDB for NP0036841 (busseihydroquinone D)

SMILES for NP0036841 (busseihydroquinone D)

INCHI for NP0036841 (busseihydroquinone D)

Structure for NP0036841 (busseihydroquinone D)

3D Structure for NP0036841 (busseihydroquinone D)