NP-MRD: Showing NP-Card for kengaquinone (NP0031862)

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Record Information

Version

2.0

Created at

2021-06-19 22:49:18 UTC

Updated at

2021-06-30 00:00:42 UTC

NP-MRD ID

NP0031862

Secondary Accession Numbers

None

Natural Product Identification

Common Name

kengaquinone

Provided By

JEOL Database JEOL Logo

Description

kengaquinone is found in Harungana madagascariensis. kengaquinone was first documented in 2006 (Kouam, S. F., et al.). Based on a literature review very few articles have been published on 3,8,9-trihydroxy-6-methyl-2,5-bis(3-methylbut-2-en-1-yl)-1,4-dihydroanthracene-1,4-dione.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202100493D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306202100493D          

 56 58  0  0  0  0            999 V2000
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    4.5681    2.6067   -0.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1605    3.5051    1.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5022    2.2179    2.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4974   -0.6125    2.9271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7601   -1.0553   -0.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8116   -1.8094   -2.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8364   -1.4499   -0.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8432   -3.1021   -3.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8014   -5.0983   -1.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3316   -5.9896   -1.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6921   -5.0674   -2.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1926   -4.7542    0.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7487   -3.7295    0.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3535   -3.0043    0.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7487   -1.7574   -4.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1369   -0.2793   -5.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8189   -0.5261   -3.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6124    1.4575   -5.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    3.1815   -4.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9545    3.4369   -2.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
  6 29  1  0  0  0  0
 13 12  1  0  0  0  0
  6  5  1  0  0  0  0
 12 11  2  0  0  0  0
  5  4  1  0  0  0  0
 22 20  1  0  0  0  0
  4  2  2  3  0  0  0
 28 26  2  0  0  0  0
  2  1  1  0  0  0  0
 26 25  1  0  0  0  0
 14 15  1  0  0  0  0
 28 11  1  0  0  0  0
 15 16  1  0  0  0  0
 25 23  1  0  0  0  0
 16 17  2  3  0  0  0
 23 22  2  0  0  0  0
 17 18  1  0  0  0  0
 20 21  1  0  0  0  0
 20 14  2  0  0  0  0
 23 24  1  0  0  0  0
 25 13  2  0  0  0  0
 17 19  1  0  0  0  0
 14 13  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 11  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9  7  1  0  0  0  0
  2  3  1  0  0  0  0
  7  6  2  0  0  0  0
  7  8  1  0  0  0  0
 22 54  1  0  0  0  0
 12 41  1  0  0  0  0
  5 38  1  0  0  0  0
  5 39  1  0  0  0  0
  4 37  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
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 18 47  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 21 53  1  0  0  0  0
 24 55  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 19 50  1  0  0  0  0
 27 56  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
  8 40  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0031862

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(=C(C2=C1C(O[H])=C1C(=O)C(=C(O[H])C(=O)C1=C2[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C25H26O5/c1-12(2)6-8-15-14(5)10-19(26)20-17(15)11-18-21(25(20)30)22(27)16(9-7-13(3)4)23(28)24(18)29/h6-7,10-11,26,28,30H,8-9H2,1-5H3

> <INCHI_KEY>
PVDCTEHETGPYFG-UHFFFAOYSA-N

> <FORMULA>
C25H26O5

> <MOLECULAR_WEIGHT>
406.478

> <EXACT_MASS>
406.178023937

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_POLARIZABILITY>
45.30584151500705

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,8,9-trihydroxy-6-methyl-2,5-bis(3-methylbut-2-en-1-yl)-1,4-dihydroanthracene-1,4-dione

> <ALOGPS_LOGP>
3.82

> <JCHEM_LOGP>
5.860690870666668

> <ALOGPS_LOGS>
-5.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.716546346394233

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.569153300220765

> <JCHEM_PKA_STRONGEST_BASIC>
-5.280254217952451

> <JCHEM_POLAR_SURFACE_AREA>
94.83000000000001

> <JCHEM_REFRACTIVITY>
121.40529999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.13e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3,8,9-trihydroxy-6-methyl-2,5-bis(3-methylbut-2-en-1-yl)anthracene-1,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 56 58  0  0  0  0  0  0  0  0999 V2000
    6.7168    1.0883   -0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5693    1.2786    0.8652 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6942    0.4902    2.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5416    2.0919    0.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3256    2.4204    1.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0968    1.7012    0.8849 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5455    0.6543    1.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0757    0.1449    2.6885 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3349   -0.0307    0.9958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1284   -0.9765    1.6257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2589    0.4564   -0.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3821   -0.1968   -0.7823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0126    0.2135   -1.9809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1638   -0.4569   -2.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7680   -1.6672   -1.8078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0203   -2.9396   -2.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5582   -3.8653   -1.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8050   -5.0705   -1.7504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7256   -3.8271    0.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7336   -0.0168   -3.7424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9274   -0.6850   -4.3729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1865    1.0914   -4.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0826    1.7467   -3.8595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6374    2.8191   -4.5923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4616    1.3359   -2.6579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3205    1.9864   -2.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827    3.0787   -2.7873 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2803    1.5490   -0.9108 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4639    2.2324   -0.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8969    3.2302   -0.9233 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6568    1.3967    0.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7998    0.0351   -0.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5953    1.6744   -1.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5916    0.7995    2.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7799   -0.5778    1.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8433    0.6097    2.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5681    2.6067   -0.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1605    3.5051    1.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5022    2.2179    2.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4974   -0.6125    2.9271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7601   -1.0553   -0.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8116   -1.8094   -2.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8364   -1.4499   -0.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8432   -3.1021   -3.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8014   -5.0983   -1.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3316   -5.9896   -1.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6921   -5.0674   -2.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1926   -4.7542    0.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7487   -3.7295    0.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3535   -3.0043    0.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7487   -1.7574   -4.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1369   -0.2793   -5.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8189   -0.5261   -3.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6124    1.4575   -5.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    3.1815   -4.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9545    3.4369   -2.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
  6 29  1  0
 13 12  1  0
  6  5  1  0
 12 11  2  0
  5  4  1  0
 22 20  1  0
  4  2  2  3
 28 26  2  0
  2  1  1  0
 26 25  1  0
 14 15  1  0
 28 11  1  0
 15 16  1  0
 25 23  1  0
 16 17  2  3
 23 22  2  0
 17 18  1  0
 20 21  1  0
 20 14  2  0
 23 24  1  0
 25 13  2  0
 17 19  1  0
 14 13  1  0
 26 27  1  0
 28 29  1  0
 29 30  2  0
 11  9  1  0
  9 10  2  0
  9  7  1  0
  2  3  1  0
  7  6  2  0
  7  8  1  0
 22 54  1  0
 12 41  1  0
  5 38  1  0
  5 39  1  0
  4 37  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
 15 42  1  0
 15 43  1  0
 16 44  1  0
 18 45  1  0
 18 46  1  0
 18 47  1  0
 21 51  1  0
 21 52  1  0
 21 53  1  0
 24 55  1  0
 19 48  1  0
 19 49  1  0
 19 50  1  0
 27 56  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  8 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       6.717   1.088  -0.093  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.569   1.279   0.865  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.694   0.490   2.140  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.542   2.092   0.550  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.326   2.420   1.379  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.097   1.701   0.885  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.546   0.654   1.515  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.076   0.145   2.688  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.335  -0.031   0.996  0.00  0.00           C+0
HETATM   10  O   UNK     0      -0.128  -0.977   1.626  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.259   0.456  -0.258  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.382  -0.197  -0.782  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.013   0.214  -1.981  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.164  -0.457  -2.521  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.768  -1.667  -1.808  0.00  0.00           C+0
HETATM   16  C   UNK     0      -3.020  -2.940  -2.113  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.558  -3.865  -1.248  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.805  -5.071  -1.750  0.00  0.00           C+0
HETATM   19  C   UNK     0      -2.726  -3.827   0.246  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.734  -0.017  -3.742  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.927  -0.685  -4.373  0.00  0.00           C+0
HETATM   22  C   UNK     0      -3.187   1.091  -4.390  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.083   1.747  -3.860  0.00  0.00           C+0
HETATM   24  O   UNK     0      -1.637   2.819  -4.592  0.00  0.00           O+0
HETATM   25  C   UNK     0      -1.462   1.336  -2.658  0.00  0.00           C+0
HETATM   26  C   UNK     0      -0.321   1.986  -2.102  0.00  0.00           C+0
HETATM   27  O   UNK     0       0.183   3.079  -2.787  0.00  0.00           O+0
HETATM   28  C   UNK     0       0.280   1.549  -0.911  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.464   2.232  -0.352  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.897   3.230  -0.923  0.00  0.00           O+0
HETATM   31  H   UNK     0       7.657   1.397   0.376  0.00  0.00           H+0
HETATM   32  H   UNK     0       6.800   0.035  -0.380  0.00  0.00           H+0
HETATM   33  H   UNK     0       6.595   1.674  -1.010  0.00  0.00           H+0
HETATM   34  H   UNK     0       6.592   0.800   2.686  0.00  0.00           H+0
HETATM   35  H   UNK     0       5.780  -0.578   1.913  0.00  0.00           H+0
HETATM   36  H   UNK     0       4.843   0.610   2.813  0.00  0.00           H+0
HETATM   37  H   UNK     0       4.568   2.607  -0.411  0.00  0.00           H+0
HETATM   38  H   UNK     0       3.160   3.505   1.338  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.502   2.218   2.440  0.00  0.00           H+0
HETATM   40  H   UNK     0       1.497  -0.613   2.927  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.760  -1.055  -0.231  0.00  0.00           H+0
HETATM   42  H   UNK     0      -4.812  -1.809  -2.108  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.836  -1.450  -0.738  0.00  0.00           H+0
HETATM   44  H   UNK     0      -2.843  -3.102  -3.176  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.801  -5.098  -1.313  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.332  -5.990  -1.474  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.692  -5.067  -2.840  0.00  0.00           H+0
HETATM   48  H   UNK     0      -3.193  -4.754   0.596  0.00  0.00           H+0
HETATM   49  H   UNK     0      -1.749  -3.729   0.731  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.353  -3.004   0.593  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.749  -1.757  -4.499  0.00  0.00           H+0
HETATM   52  H   UNK     0      -5.137  -0.279  -5.369  0.00  0.00           H+0
HETATM   53  H   UNK     0      -5.819  -0.526  -3.758  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.612   1.458  -5.322  0.00  0.00           H+0
HETATM   55  H   UNK     0      -0.861   3.182  -4.117  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.955   3.437  -2.287  0.00  0.00           H+0
CONECT    1    2   31   32   33                                             
CONECT    2    4    1    3                                                  
CONECT    3    2   34   35   36                                             
CONECT    4    5    2   37                                                  
CONECT    5    6    4   38   39                                             
CONECT    6   29    5    7                                                  
CONECT    7    9    6    8                                                  
CONECT    8    7   40                                                       
CONECT    9   11   10    7                                                  
CONECT   10    9                                                            
CONECT   11   12   28    9                                                  
CONECT   12   13   11   41                                                  
CONECT   13   12   25   14                                                  
CONECT   14   15   20   13                                                  
CONECT   15   14   16   42   43                                             
CONECT   16   15   17   44                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17   45   46   47                                             
CONECT   19   17   48   49   50                                             
CONECT   20   22   21   14                                                  
CONECT   21   20   51   52   53                                             
CONECT   22   20   23   54                                                  
CONECT   23   25   22   24                                                  
CONECT   24   23   55                                                       
CONECT   25   26   23   13                                                  
CONECT   26   28   25   27                                                  
CONECT   27   26   56                                                       
CONECT   28   26   11   29                                                  
CONECT   29    6   28   30                                                  
CONECT   30   29                                                            
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    5                                                            
CONECT   40    8                                                            
CONECT   41   12                                                            
CONECT   42   15                                                            
CONECT   43   15                                                            
CONECT   44   16                                                            
CONECT   45   18                                                            
CONECT   46   18                                                            
CONECT   47   18                                                            
CONECT   48   19                                                            
CONECT   49   19                                                            
CONECT   50   19                                                            
CONECT   51   21                                                            
CONECT   52   21                                                            
CONECT   53   21                                                            
CONECT   54   22                                                            
CONECT   55   24                                                            
CONECT   56   27                                                            
MASTER        0    0    0    0    0    0    0    0   56    0  116    0
END

RDKit          3D

56 58  0  0  0  0  0  0  0  0999 V2000
    6.7168    1.0883   -0.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5693    1.2786    0.8652 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6942    0.4902    2.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5416    2.0919    0.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3256    2.4204    1.3785 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0968    1.7012    0.8849 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5455    0.6543    1.5147 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0757    0.1449    2.6885 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3349   -0.0307    0.9958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1284   -0.9765    1.6257 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2589    0.4564   -0.2577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3821   -0.1968   -0.7823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0126    0.2135   -1.9809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1638   -0.4569   -2.5214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7680   -1.6672   -1.8078 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0203   -2.9396   -2.1126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5582   -3.8653   -1.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8050   -5.0705   -1.7504 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7256   -3.8271    0.2462 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7336   -0.0168   -3.7424 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9274   -0.6850   -4.3729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1865    1.0914   -4.3899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0826    1.7467   -3.8595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6374    2.8191   -4.5923 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4616    1.3359   -2.6579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3205    1.9864   -2.1017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1827    3.0787   -2.7873 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2803    1.5490   -0.9108 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4639    2.2324   -0.3517 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8969    3.2302   -0.9233 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6568    1.3967    0.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7998    0.0351   -0.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5953    1.6744   -1.0098 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5916    0.7995    2.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7799   -0.5778    1.9132 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8433    0.6097    2.8127 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5681    2.6067   -0.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1605    3.5051    1.3384 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5022    2.2179    2.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4974   -0.6125    2.9271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7601   -1.0553   -0.2312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8116   -1.8094   -2.1082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8364   -1.4499   -0.7382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8432   -3.1021   -3.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8014   -5.0983   -1.3132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3316   -5.9896   -1.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6921   -5.0674   -2.8397 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1926   -4.7542    0.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7487   -3.7295    0.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3535   -3.0043    0.5934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7487   -1.7574   -4.4986 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1369   -0.2793   -5.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8189   -0.5261   -3.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6124    1.4575   -5.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8612    3.1815   -4.1168 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9545    3.4369   -2.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
  6 29  1  0
 13 12  1  0
  6  5  1  0
 12 11  2  0
  5  4  1  0
 22 20  1  0
  4  2  2  3
 28 26  2  0
  2  1  1  0
 26 25  1  0
 14 15  1  0
 28 11  1  0
 15 16  1  0
 25 23  1  0
 16 17  2  3
 23 22  2  0
 17 18  1  0
 20 21  1  0
 20 14  2  0
 23 24  1  0
 25 13  2  0
 17 19  1  0
 14 13  1  0
 26 27  1  0
 28 29  1  0
 29 30  2  0
 11  9  1  0
  9 10  2  0
  9  7  1  0
  2  3  1  0
  7  6  2  0
  7  8  1  0
 22 54  1  0
 12 41  1  0
  5 38  1  0
  5 39  1  0
  4 37  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
 15 42  1  0
 15 43  1  0
 16 44  1  0
 18 45  1  0
 18 46  1  0
 18 47  1  0
 21 51  1  0
 21 52  1  0
 21 53  1  0
 24 55  1  0
 19 48  1  0
 19 49  1  0
 19 50  1  0
 27 56  1  0
  3 34  1  0
  3 35  1  0
  3 36  1  0
  8 40  1  0
M  END

View in JSmol View DFT Assignments 3D Conformers

Synonyms

Not Available

Chemical Formula

C₂₅H₂₆O₅

Average Mass

406.4780 Da

Monoisotopic Mass

406.17802 Da

IUPAC Name

3,8,9-trihydroxy-6-methyl-2,5-bis(3-methylbut-2-en-1-yl)-1,4-dihydroanthracene-1,4-dione

Traditional Name

3,8,9-trihydroxy-6-methyl-2,5-bis(3-methylbut-2-en-1-yl)anthracene-1,4-dione

CAS Registry Number

Not Available

SMILES

[H]OC1=C([H])C(=C(C2=C1C(O[H])=C1C(=O)C(=C(O[H])C(=O)C1=C2[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])=C(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C25H26O5/c1-12(2)6-8-15-14(5)10-19(26)20-17(15)11-18-21(25(20)30)22(27)16(9-7-13(3)4)23(28)24(18)29/h6-7,10-11,26,28,30H,8-9H2,1-5H3

InChI Key

PVDCTEHETGPYFG-UHFFFAOYSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃, simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 125 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 150 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 175 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 225 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 250 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, chcl3, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, chcl3, 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
Harungana madagascariensis	JEOL database	Kouam, S. F., et al, J. Nat. Prod. 69, 229 (2006)

Chemical Taxonomy

Description

This compound belongs to the class of organic compounds known as vitamin k compounds. These are quinone lipids containing a methylated naphthoquinone ring structure, and vary in the aliphatic side chain attached at the 3-position.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Quinone and hydroquinone lipids

Direct Parent

Vitamin K compounds

Alternative Parents

Substituents

Anthraquinone
1,4-anthraquinone
Anthracene
1-naphthol
Aryl ketone
Quinone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Vinylogous acid
Ketone
Enol
Polyol
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	3.82	ALOGPS
logP	5.86	ChemAxon
logS	-5.1	ALOGPS
pKa (Strongest Acidic)	5.57	ChemAxon
pKa (Strongest Basic)	-5.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	94.83 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	121.41 m³·mol⁻¹	ChemAxon
Polarizability	45.31 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00041615

Chemspider ID

24534618

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Kouam, S. F., et al. (2006). Kouam, S. F., et al, J. Nat. Prod. 69, 229 (2006). J. Nat. Prod..

Showing NP-Card for kengaquinone (NP0031862)

MOL for NP0031862 (kengaquinone)

3D MOL for NP0031862 (kengaquinone)

3D SDF for NP0031862 (kengaquinone)

3D-SDF for NP0031862 (kengaquinone)

PDB for NP0031862 (kengaquinone)

3D PDB for NP0031862 (kengaquinone)

SMILES for NP0031862 (kengaquinone)

INCHI for NP0031862 (kengaquinone)

Structure for NP0031862 (kengaquinone)

3D Structure for NP0031862 (kengaquinone)