NP-MRD: Showing NP-Card for capilloquinone (NP0035293)

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Record Information

Version

1.0

Created at

2021-06-20 18:46:46 UTC

Updated at

2021-06-30 00:06:11 UTC

NP-MRD ID

NP0035293

Secondary Accession Numbers

None

Natural Product Identification

Common Name

capilloquinone

Provided By

JEOL Database JEOL Logo

Description

Capilloquinone belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. capilloquinone is found in Sinularia capillosa. It was first documented in 2010 (PMID: 20155971). Based on a literature review very few articles have been published on Capilloquinone.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306202120463D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306202120463D          

 71 71  0  0  0  0            999 V2000
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   -0.5176   -1.3742    4.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7904   -1.8667    2.8713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6521   -1.1601    1.9007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8486   -1.6535    0.7948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2372    0.1412    2.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.5629    2.2338    0.9809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7009    2.5603   -0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2704    4.5056    0.8744 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0506    3.7819    0.8543 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7002    3.2047    1.8861 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2259    3.2165    3.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0384    2.5185    1.6545 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0703    1.0202    1.9899 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1609    0.1905    1.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5090   -0.6174    0.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9133   -0.7571   -0.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4529   -1.4305   -0.6272 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6841   -2.9430   -0.5009 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5165   -3.7566   -1.0756 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.8805   -5.2219   -1.4510 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7982   -5.2953   -2.6715 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4812   -6.0100   -0.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7905    3.0287    2.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7846    0.8586    3.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1093    0.2628    1.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5737    0.0494   -0.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9123   -0.7292   -1.5194 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0035293

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]([H])(C([H])([H])C([H])([H])C(=C(/[H])C([H])([H])C([H])([H])C(=C(/[H])C([H])([H])C([H])([H])C(=C(/[H])C([H])([H])C1=C([H])C(=O)C(=C([H])C1=O)C([H])([H])[H])\C([H])([H])[H])\C([H])([H])[H])\C([H])([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C27H40O4/c1-19(10-8-12-21(3)14-16-26(30)27(5,6)31)9-7-11-20(2)13-15-23-18-24(28)22(4)17-25(23)29/h9,12-13,17-18,26,30-31H,7-8,10-11,14-16H2,1-6H3/b19-9+,20-13+,21-12+/t26-/m0/s1

> <INCHI_KEY>
BIWLGTXOHXWEFP-WJJHDEEPSA-N

> <FORMULA>
C27H40O4

> <MOLECULAR_WEIGHT>
428.613

> <EXACT_MASS>
428.292659768

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
71

> <JCHEM_AVERAGE_POLARIZABILITY>
49.367330867152056

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2E,6E,10E,14S)-14,15-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,10-trien-1-yl]-5-methylcyclohexa-2,5-diene-1,4-dione

> <ALOGPS_LOGP>
4.90

> <JCHEM_LOGP>
5.869064414333335

> <ALOGPS_LOGS>
-5.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.321398023513435

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.842453158603476

> <JCHEM_PKA_STRONGEST_BASIC>
-3.0892666139021854

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
132.7

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.95e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2E,6E,10E,14S)-14,15-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,10-trien-1-yl]-5-methylcyclohexa-2,5-diene-1,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 71 71  0  0  0  0  0  0  0  0999 V2000
    0.3657   -2.0647    5.0753 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5176   -1.3742    4.0859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7904   -1.8667    2.8713 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6521   -1.1601    1.9007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8486   -1.6535    0.7948 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2372    0.1412    2.3124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0991    0.8655    1.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5629    2.2338    0.9809 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7009    2.5603   -0.0035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1084    1.5841   -0.9836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2615    4.0019   -0.1890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2704    4.5056    0.8744 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0506    3.7819    0.8543 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7002    3.2047    1.8861 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2259    3.2165    3.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0384    2.5185    1.6545 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0703    1.0202    1.9899 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1609    0.1905    1.1222 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5090   -0.6174    0.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9133   -0.7571   -0.4243 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4529   -1.4305   -0.6272 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6841   -2.9430   -0.5009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5165   -3.7566   -1.0756 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5358   -3.8331   -0.0964 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8805   -5.2219   -1.4510 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7982   -5.2953   -2.6715 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4812   -6.0100   -0.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3467   -5.8823   -1.8123 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7504    4.4607    1.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5126    3.7355   -0.1323 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4097    3.9188    3.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0437    3.5117    3.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8833    2.2208    3.6107 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3673    2.6537    0.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7905    3.0287    2.2706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7846    0.8586    3.0367 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1050    0.6674    1.9216 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1093    0.2628    1.3953 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5737    0.0494   -0.0954 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3490   -1.7080   -0.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4584   -1.1786   -0.2489 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4528   -1.1452   -1.6868 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8240   -3.1969    0.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6119   -3.1903   -1.0263 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0893   -3.2647   -1.9584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9827   -2.9585   -0.0531 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9181   -6.3330   -3.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3634   -4.7507   -3.5174 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7927   -4.8870   -2.4706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4503   -5.6073    0.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8106   -6.0093    0.5834 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6215   -7.0617   -0.5587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9888   -5.5936   -1.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3771    1.5660    3.8834 H   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  1  0
  6  4  1  0
 29 30  1  0
 30  2  1  0
  2  3  2  0
  3  4  1  0
 17 16  1  0
  4  5  2  0
 11  9  1  0
 30 31  2  0
 19 18  2  0
  2  1  1  0
  9  8  2  0
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 16 14  1  0
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 19 20  1  0
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  7  6  1  0
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 28 70  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       0.366  -2.065   5.075  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.518  -1.374   4.086  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.790  -1.867   2.871  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.652  -1.160   1.901  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.849  -1.654   0.795  0.00  0.00           O+0
HETATM    6  C   UNK     0      -2.237   0.141   2.312  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.099   0.866   1.313  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.563   2.234   0.981  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.701   2.560  -0.004  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.108   1.584  -0.984  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.262   4.002  -0.189  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.270   4.506   0.874  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.051   3.782   0.854  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.700   3.205   1.886  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.226   3.216   3.315  0.00  0.00           C+0
HETATM   16  C   UNK     0       3.038   2.519   1.655  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.070   1.020   1.990  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.161   0.191   1.122  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.509  -0.617   0.101  0.00  0.00           C+0
HETATM   20  C   UNK     0       3.913  -0.757  -0.424  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.453  -1.431  -0.627  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.684  -2.943  -0.501  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.517  -3.757  -1.076  0.00  0.00           C+0
HETATM   24  O   UNK     0      -0.536  -3.833  -0.096  0.00  0.00           O+0
HETATM   25  C   UNK     0       0.881  -5.222  -1.451  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.798  -5.295  -2.672  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.481  -6.010  -0.283  0.00  0.00           C+0
HETATM   28  O   UNK     0      -0.347  -5.882  -1.812  0.00  0.00           O+0
HETATM   29  C   UNK     0      -1.975   0.620   3.538  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.103  -0.077   4.503  0.00  0.00           C+0
HETATM   31  O   UNK     0      -0.880   0.417   5.601  0.00  0.00           O+0
HETATM   32  H   UNK     0      -0.187  -2.287   5.994  0.00  0.00           H+0
HETATM   33  H   UNK     0       1.225  -1.434   5.327  0.00  0.00           H+0
HETATM   34  H   UNK     0       0.753  -3.011   4.684  0.00  0.00           H+0
HETATM   35  H   UNK     0      -0.381  -2.812   2.531  0.00  0.00           H+0
HETATM   36  H   UNK     0      -4.107   0.982   1.732  0.00  0.00           H+0
HETATM   37  H   UNK     0      -3.250   0.285   0.397  0.00  0.00           H+0
HETATM   38  H   UNK     0      -2.926   3.030   1.630  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.016   1.612  -0.938  0.00  0.00           H+0
HETATM   40  H   UNK     0      -1.416   1.843  -2.002  0.00  0.00           H+0
HETATM   41  H   UNK     0      -1.413   0.552  -0.803  0.00  0.00           H+0
HETATM   42  H   UNK     0      -0.831   4.136  -1.190  0.00  0.00           H+0
HETATM   43  H   UNK     0      -2.151   4.646  -0.168  0.00  0.00           H+0
HETATM   44  H   UNK     0      -0.750   4.461   1.856  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.070   5.566   0.678  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.513   3.736  -0.132  0.00  0.00           H+0
HETATM   47  H   UNK     0       0.410   3.919   3.496  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.044   3.512   3.981  0.00  0.00           H+0
HETATM   49  H   UNK     0       0.883   2.221   3.611  0.00  0.00           H+0
HETATM   50  H   UNK     0       3.367   2.654   0.616  0.00  0.00           H+0
HETATM   51  H   UNK     0       3.791   3.029   2.271  0.00  0.00           H+0
HETATM   52  H   UNK     0       2.785   0.859   3.037  0.00  0.00           H+0
HETATM   53  H   UNK     0       4.105   0.667   1.922  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.109   0.263   1.395  0.00  0.00           H+0
HETATM   55  H   UNK     0       4.574   0.049  -0.095  0.00  0.00           H+0
HETATM   56  H   UNK     0       3.912  -0.729  -1.519  0.00  0.00           H+0
HETATM   57  H   UNK     0       4.349  -1.708  -0.103  0.00  0.00           H+0
HETATM   58  H   UNK     0       0.458  -1.179  -0.249  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.453  -1.145  -1.687  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.824  -3.197   0.558  0.00  0.00           H+0
HETATM   61  H   UNK     0       2.612  -3.190  -1.026  0.00  0.00           H+0
HETATM   62  H   UNK     0       0.089  -3.265  -1.958  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.983  -2.958  -0.053  0.00  0.00           H+0
HETATM   64  H   UNK     0       1.918  -6.333  -3.004  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.363  -4.751  -3.517  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.793  -4.887  -2.471  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.450  -5.607   0.027  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.811  -6.009   0.583  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.621  -7.062  -0.559  0.00  0.00           H+0
HETATM   70  H   UNK     0      -0.989  -5.594  -1.131  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.377   1.566   3.883  0.00  0.00           H+0
CONECT    1    2   32   33   34                                             
CONECT    2   30    3    1                                                  
CONECT    3    2    4   35                                                  
CONECT    4    6    3    5                                                  
CONECT    5    4                                                            
CONECT    6    4    7   29                                                  
CONECT    7    8    6   36   37                                             
CONECT    8    9    7   38                                                  
CONECT    9   11    8   10                                                  
CONECT   10    9   39   40   41                                             
CONECT   11   12    9   42   43                                             
CONECT   12   11   13   44   45                                             
CONECT   13   14   12   46                                                  
CONECT   14   16   15   13                                                  
CONECT   15   14   47   48   49                                             
CONECT   16   17   14   50   51                                             
CONECT   17   16   18   52   53                                             
CONECT   18   19   17   54                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19   55   56   57                                             
CONECT   21   19   22   58   59                                             
CONECT   22   21   23   60   61                                             
CONECT   23   22   24   25   62                                             
CONECT   24   23   63                                                       
CONECT   25   23   26   27   28                                             
CONECT   26   25   64   65   66                                             
CONECT   27   25   67   68   69                                             
CONECT   28   25   70                                                       
CONECT   29   30    6   71                                                  
CONECT   30   29    2   31                                                  
CONECT   31   30                                                            
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    3                                                            
CONECT   36    7                                                            
CONECT   37    7                                                            
CONECT   38    8                                                            
CONECT   39   10                                                            
CONECT   40   10                                                            
CONECT   41   10                                                            
CONECT   42   11                                                            
CONECT   43   11                                                            
CONECT   44   12                                                            
CONECT   45   12                                                            
CONECT   46   13                                                            
CONECT   47   15                                                            
CONECT   48   15                                                            
CONECT   49   15                                                            
CONECT   50   16                                                            
CONECT   51   16                                                            
CONECT   52   17                                                            
CONECT   53   17                                                            
CONECT   54   18                                                            
CONECT   55   20                                                            
CONECT   56   20                                                            
CONECT   57   20                                                            
CONECT   58   21                                                            
CONECT   59   21                                                            
CONECT   60   22                                                            
CONECT   61   22                                                            
CONECT   62   23                                                            
CONECT   63   24                                                            
CONECT   64   26                                                            
CONECT   65   26                                                            
CONECT   66   26                                                            
CONECT   67   27                                                            
CONECT   68   27                                                            
CONECT   69   27                                                            
CONECT   70   28                                                            
CONECT   71   29                                                            
MASTER        0    0    0    0    0    0    0    0   71    0  142    0
END

RDKit          3D

71 71  0  0  0  0  0  0  0  0999 V2000
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    1.7002    3.2047    1.8861 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2259    3.2165    3.3150 C   0  0  0  0  0  0  0  0  0  0  0  0
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 11 42  1  0
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  8 38  1  0
  7 36  1  0
  7 37  1  0
 29 71  1  0
  3 35  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
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 10 40  1  0
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 15 49  1  0
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 26 66  1  0
 27 67  1  0
 27 68  1  0
 27 69  1  0
 28 70  1  0
M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₇H₄₀O₄

Average Mass

428.6130 Da

Monoisotopic Mass

428.29266 Da

IUPAC Name

2-[(2E,6E,10E,14S)-14,15-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,10-trien-1-yl]-5-methylcyclohexa-2,5-diene-1,4-dione

Traditional Name

2-[(2E,6E,10E,14S)-14,15-dihydroxy-3,7,11,15-tetramethylhexadeca-2,6,10-trien-1-yl]-5-methylcyclohexa-2,5-diene-1,4-dione

CAS Registry Number

Not Available

SMILES

[H]O[C@@]([H])(C([H])([H])C([H])([H])C(=C(/[H])C([H])([H])C([H])([H])C(=C(/[H])C([H])([H])C([H])([H])C(=C(/[H])C([H])([H])C1=C([H])C(=O)C(=C([H])C1=O)C([H])([H])[H])\C([H])([H])[H])\C([H])([H])[H])\C([H])([H])[H])C(O[H])(C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C27H40O4/c1-19(10-8-12-21(3)14-16-26(30)27(5,6)31)9-7-11-20(2)13-15-23-18-24(28)22(4)17-25(23)29/h9,12-13,17-18,26,30-31H,7-8,10-11,14-16H2,1-6H3/b19-9+,20-13+,21-12+/t26-/m0/s1

InChI Key

BIWLGTXOHXWEFP-WJJHDEEPSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Sinularia capillosa	JEOL database	Cheng, S. -Y., et al, J. Nat. Prod. 73, 771 (2010)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Diterpenoids

Direct Parent

Diterpenoids

Alternative Parents

Substituents

Diterpenoid
Long chain fatty alcohol
Prenylbenzoquinone
Fatty alcohol
P-benzoquinone
Quinone
Fatty acyl
Tertiary alcohol
Secondary alcohol
1,2-diol
Ketone
Cyclic ketone
Alcohol
Organooxygen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Carbonyl group
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	4.9	ALOGPS
logP	5.87	ChemAxon
logS	-5.3	ALOGPS
pKa (Strongest Acidic)	13.84	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	4	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	74.6 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	132.7 m³·mol⁻¹	ChemAxon
Polarizability	49.37 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	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

Not Available

Chemspider ID

24671864

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

46210742

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Cheng SY, Huang KJ, Wang SK, Wen ZH, Chen PW, Duh CY: Antiviral and anti-inflammatory metabolites from the soft coral Sinularia capillosa. J Nat Prod. 2010 Apr 23;73(4):771-5. doi: 10.1021/np9008078. [PubMed:20155971 ]
Cheng, S. -Y., et al. (2010). Cheng, S. -Y., et al, J. Nat. Prod. 73, 771 (2010). J. Nat. Prod..

Showing NP-Card for capilloquinone (NP0035293)

MOL for NP0035293 (capilloquinone)

3D MOL for NP0035293 (capilloquinone)

3D SDF for NP0035293 (capilloquinone)

3D-SDF for NP0035293 (capilloquinone)

PDB for NP0035293 (capilloquinone)

3D PDB for NP0035293 (capilloquinone)

SMILES for NP0035293 (capilloquinone)

INCHI for NP0035293 (capilloquinone)

Structure for NP0035293 (capilloquinone)

3D Structure for NP0035293 (capilloquinone)