NP-MRD: Showing NP-Card for 3,3'-dihydroxyisorenieratene (NP0021743)

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Record Information

Version

2.0

Created at

2021-01-06 07:01:00 UTC

Updated at

2021-07-15 17:37:09 UTC

NP-MRD ID

NP0021743

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3,3'-dihydroxyisorenieratene

Provided By

NPAtlas

Description

3,3'-dihydroxyisorenieratene is found in Streptomyces, Streptomyces albovinaceus and Streptomyces argillaceus. Based on a literature review very few articles have been published on 3,3'-dihydroxyisorenieratene.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042108013D          

 90 91  0  0  0  0            999 V2000
    2.7526   -2.4482   -2.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6714   -2.5547   -0.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.6172    0.2861    1.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9353    0.4053    1.6010 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8416    1.3498    0.7664 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 90 91  0  0  0  0  0  0  0  0999 V2000
    2.7526   -2.4482   -2.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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  4  5  1  0
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 13 14  2  0
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 16 17  1  0
 16 18  2  0
 18 19  1  0
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 42 90  1  0
M  END


  Mrv1652307042108013D          

 90 91  0  0  0  0            999 V2000
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 42 90  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0021743

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C(=C(C([H])=C([H])C(=C(/[H])\C(\[H])=C(/[H])\C(=C(/[H])\C(\[H])=C(/[H])\C(\[H])=C(\C(\[H])=C(/[H])\C(\[H])=C(\C(\[H])=C(/[H])C2=C(C([H])=C(O[H])C(=C2C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])/C([H])([H])[H])/C([H])([H])[H])\C([H])([H])[H])\C([H])([H])[H])C(=C1C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C40H48O2/c1-27(17-13-19-29(3)21-23-37-31(5)25-39(41)35(9)33(37)7)15-11-12-16-28(2)18-14-20-30(4)22-24-38-32(6)26-40(42)36(10)34(38)8/h11-26,41-42H,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22?,27-15+,28-16+,29-19+,30-20+

> <INCHI_KEY>
FWOPDDPAGBEMTG-QISQUURKSA-N

> <FORMULA>
C40H48O2

> <MOLECULAR_WEIGHT>
560.822

> <EXACT_MASS>
560.365430786

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
90

> <JCHEM_AVERAGE_POLARIZABILITY>
75.58457997744449

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[(3E,5E,7E,9E,13E,15E,17E)-18-(4-hydroxy-2,3,6-trimethylphenyl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,3,5-trimethylphenol

> <ALOGPS_LOGP>
8.78

> <JCHEM_LOGP>
11.977655017333333

> <ALOGPS_LOGS>
-6.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.3545252895349

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.752465298206937

> <JCHEM_PKA_STRONGEST_BASIC>
-5.936110717811187

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
195.39860000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.44e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(3E,5E,7E,9E,13E,15E,17E)-18-(4-hydroxy-2,3,6-trimethylphenyl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,3,5-trimethylphenol

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 90 91  0  0  0  0  0  0  0  0999 V2000
    2.7526   -2.4482   -2.0812 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6224   -1.0465   -1.7112 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7923   -0.2181   -1.3008 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1907   -0.2156   -0.6667 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1597   -1.1317   -0.2992 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6714   -2.5547   -0.3476 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6820   -0.4105    0.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8549   -0.0619    0.4959 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7261   -1.1883    1.0067 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0824   -2.5252    1.0081 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0064   -0.9747    1.3422 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6172    0.2861    1.2404 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9353    0.4053    1.6010 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8416    1.3498    0.7664 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4123    2.7029    0.6295 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5826    1.0774    0.4524 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8133    2.2037   -0.2961 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4833   -0.4458   -1.7574 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536   -0.9054   -2.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7810   -0.0114   -1.8237 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0278    0.5674   -1.6280 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.2823    0.9154   -0.7633 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4227    1.1013   -0.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3815    0.0874   -0.1151 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9273   -1.2413   -0.4987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6487    0.4669    0.3917 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5651   -0.3910    0.6909 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8789   -0.0554    1.1901 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.6879   -0.6455    2.5369 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.3979    0.4220    1.9846 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.8334    1.2273    1.0433 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5680    2.3604    0.3861 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.5202    1.0059    0.6082 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.9913    1.9128   -0.4409 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3999   -2.6137    1.8725 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5642   -2.6369    0.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8785   -3.3190    1.0538 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6534   -1.7766    1.7196 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4570    1.2586    1.5138 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2269    2.8751    1.3619 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8148    2.8780   -0.3851 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5842    3.4435    0.7715 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3107    1.6668   -1.1794 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0771    2.6684    0.3027 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5699    2.8249   -0.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5746    0.6257   -1.4268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1028   -1.7742   -2.6331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3094    0.8694   -1.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6215   -1.0135   -2.6632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5830    2.3396   -0.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4357    2.0506   -1.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5394    0.9622   -0.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0732    2.4848   -0.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0644   -0.2037   -1.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9051    2.0781    0.0613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6874   -2.0064   -0.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.9837   -1.5760   -0.0205 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.3340   -1.4531    0.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 04-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-JUL-21         0                                  
HETATM    1  C   UNK     0       2.753  -2.448  -2.081  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.622  -1.046  -1.711  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.792  -0.218  -1.301  0.00  0.00           C+0
HETATM    4  C   UNK     0       4.939  -0.699  -1.042  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.191  -0.216  -0.667  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.160  -1.132  -0.299  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.671  -2.555  -0.348  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.418  -0.766  -0.029  0.00  0.00           C+0
HETATM    9  C   UNK     0       9.682  -0.411   0.245  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.855  -0.062   0.496  0.00  0.00           C+0
HETATM   11  C   UNK     0      11.726  -1.188   1.007  0.00  0.00           C+0
HETATM   12  C   UNK     0      11.082  -2.525   1.008  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.006  -0.975   1.342  0.00  0.00           C+0
HETATM   14  C   UNK     0      13.617   0.286   1.240  0.00  0.00           C+0
HETATM   15  O   UNK     0      14.935   0.405   1.601  0.00  0.00           O+0
HETATM   16  C   UNK     0      12.842   1.350   0.766  0.00  0.00           C+0
HETATM   17  C   UNK     0      13.412   2.703   0.630  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.583   1.077   0.452  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.813   2.204  -0.296  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.483  -0.446  -1.757  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.154  -0.905  -2.153  0.00  0.00           C+0
HETATM   22  C   UNK     0      -0.781  -0.011  -1.824  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.226  -0.144  -2.045  0.00  0.00           C+0
HETATM   24  C   UNK     0      -3.028   0.567  -1.628  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.804   1.664  -0.804  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.066   1.496  -1.086  0.00  0.00           C+0
HETATM   27  C   UNK     0      -5.282   0.915  -0.763  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.423   1.101  -0.315  0.00  0.00           C+0
HETATM   29  C   UNK     0      -7.381   0.087  -0.115  0.00  0.00           C+0
HETATM   30  C   UNK     0      -6.927  -1.241  -0.499  0.00  0.00           C+0
HETATM   31  C   UNK     0      -8.649   0.467   0.392  0.00  0.00           C+0
HETATM   32  C   UNK     0      -9.565  -0.391   0.691  0.00  0.00           C+0
HETATM   33  C   UNK     0     -10.879  -0.055   1.190  0.00  0.00           C+0
HETATM   34  C   UNK     0     -11.425  -0.890   2.144  0.00  0.00           C+0
HETATM   35  C   UNK     0     -10.559  -1.989   2.687  0.00  0.00           C+0
HETATM   36  C   UNK     0     -12.688  -0.646   2.537  0.00  0.00           C+0
HETATM   37  C   UNK     0     -13.398   0.422   1.985  0.00  0.00           C+0
HETATM   38  O   UNK     0     -14.682   0.638   2.410  0.00  0.00           O+0
HETATM   39  C   UNK     0     -12.833   1.227   1.043  0.00  0.00           C+0
HETATM   40  C   UNK     0     -13.568   2.360   0.386  0.00  0.00           C+0
HETATM   41  C   UNK     0     -11.520   1.006   0.608  0.00  0.00           C+0
HETATM   42  C   UNK     0     -10.991   1.913  -0.441  0.00  0.00           C+0
HETATM   43  H   UNK     0       3.698  -2.525  -2.721  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.939  -3.138  -1.185  0.00  0.00           H+0
HETATM   45  H   UNK     0       1.950  -2.893  -2.647  0.00  0.00           H+0
HETATM   46  H   UNK     0       3.681   0.863  -1.196  0.00  0.00           H+0
HETATM   47  H   UNK     0       4.878  -1.856  -1.199  0.00  0.00           H+0
HETATM   48  H   UNK     0       6.522   0.844  -0.608  0.00  0.00           H+0
HETATM   49  H   UNK     0       5.795  -2.651   0.334  0.00  0.00           H+0
HETATM   50  H   UNK     0       7.471  -3.204   0.113  0.00  0.00           H+0
HETATM   51  H   UNK     0       6.487  -2.966  -1.324  0.00  0.00           H+0
HETATM   52  H   UNK     0       8.700  -1.912   0.696  0.00  0.00           H+0
HETATM   53  H   UNK     0       9.148   0.877   0.040  0.00  0.00           H+0
HETATM   54  H   UNK     0      10.400  -2.614   1.873  0.00  0.00           H+0
HETATM   55  H   UNK     0      10.564  -2.637   0.014  0.00  0.00           H+0
HETATM   56  H   UNK     0      11.879  -3.319   1.054  0.00  0.00           H+0
HETATM   57  H   UNK     0      13.653  -1.777   1.720  0.00  0.00           H+0
HETATM   58  H   UNK     0      15.457   1.259   1.514  0.00  0.00           H+0
HETATM   59  H   UNK     0      14.227   2.875   1.362  0.00  0.00           H+0
HETATM   60  H   UNK     0      13.815   2.878  -0.385  0.00  0.00           H+0
HETATM   61  H   UNK     0      12.584   3.443   0.772  0.00  0.00           H+0
HETATM   62  H   UNK     0      10.311   1.667  -1.179  0.00  0.00           H+0
HETATM   63  H   UNK     0      10.077   2.668   0.303  0.00  0.00           H+0
HETATM   64  H   UNK     0      11.570   2.825  -0.802  0.00  0.00           H+0
HETATM   65  H   UNK     0       1.575   0.626  -1.427  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.103  -1.774  -2.633  0.00  0.00           H+0
HETATM   67  H   UNK     0      -0.309   0.869  -1.379  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.622  -1.014  -2.663  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.583   2.340  -0.418  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.436   2.051  -1.704  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.539   0.962  -0.104  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.073   2.485  -0.934  0.00  0.00           H+0
HETATM   73  H   UNK     0      -5.064  -0.204  -1.361  0.00  0.00           H+0
HETATM   74  H   UNK     0      -6.905   2.078   0.061  0.00  0.00           H+0
HETATM   75  H   UNK     0      -7.687  -2.006  -0.293  0.00  0.00           H+0
HETATM   76  H   UNK     0      -6.707  -1.240  -1.638  0.00  0.00           H+0
HETATM   77  H   UNK     0      -5.984  -1.576  -0.021  0.00  0.00           H+0
HETATM   78  H   UNK     0      -8.901   1.532   0.605  0.00  0.00           H+0
HETATM   79  H   UNK     0      -9.334  -1.453   0.580  0.00  0.00           H+0
HETATM   80  H   UNK     0      -9.503  -1.631   2.626  0.00  0.00           H+0
HETATM   81  H   UNK     0     -10.661  -2.926   2.139  0.00  0.00           H+0
HETATM   82  H   UNK     0     -10.766  -2.054   3.790  0.00  0.00           H+0
HETATM   83  H   UNK     0     -13.166  -1.270   3.274  0.00  0.00           H+0
HETATM   84  H   UNK     0     -15.109   0.064   3.105  0.00  0.00           H+0
HETATM   85  H   UNK     0     -14.517   2.576   0.911  0.00  0.00           H+0
HETATM   86  H   UNK     0     -12.937   3.281   0.409  0.00  0.00           H+0
HETATM   87  H   UNK     0     -13.812   2.078  -0.665  0.00  0.00           H+0
HETATM   88  H   UNK     0     -10.407   1.412  -1.236  0.00  0.00           H+0
HETATM   89  H   UNK     0     -10.451   2.814  -0.048  0.00  0.00           H+0
HETATM   90  H   UNK     0     -11.865   2.340  -1.007  0.00  0.00           H+0
CONECT    1    2   43   44   45                                             
CONECT    2    1    3   20                                                  
CONECT    3    2    4   46                                                  
CONECT    4    3    5   47                                                  
CONECT    5    4    6   48                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6   49   50   51                                             
CONECT    8    6    9   52                                                  
CONECT    9    8   10   53                                                  
CONECT   10    9   11   18                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11   54   55   56                                             
CONECT   13   11   14   57                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14   58                                                       
CONECT   16   14   17   18                                                  
CONECT   17   16   59   60   61                                             
CONECT   18   16   19   10                                                  
CONECT   19   18   62   63   64                                             
CONECT   20    2   21   65                                                  
CONECT   21   20   22   66                                                  
CONECT   22   21   23   67                                                  
CONECT   23   22   24   68                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24   69   70   71                                             
CONECT   26   24   27   72                                                  
CONECT   27   26   28   73                                                  
CONECT   28   27   29   74                                                  
CONECT   29   28   30   31                                                  
CONECT   30   29   75   76   77                                             
CONECT   31   29   32   78                                                  
CONECT   32   31   33   79                                                  
CONECT   33   32   34   41                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34   80   81   82                                             
CONECT   36   34   37   83                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37   84                                                       
CONECT   39   37   40   41                                                  
CONECT   40   39   85   86   87                                             
CONECT   41   39   42   33                                                  
CONECT   42   41   88   89   90                                             
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    1                                                            
CONECT   46    3                                                            
CONECT   47    4                                                            
CONECT   48    5                                                            
CONECT   49    7                                                            
CONECT   50    7                                                            
CONECT   51    7                                                            
CONECT   52    8                                                            
CONECT   53    9                                                            
CONECT   54   12                                                            
CONECT   55   12                                                            
CONECT   56   12                                                            
CONECT   57   13                                                            
CONECT   58   15                                                            
CONECT   59   17                                                            
CONECT   60   17                                                            
CONECT   61   17                                                            
CONECT   62   19                                                            
CONECT   63   19                                                            
CONECT   64   19                                                            
CONECT   65   20                                                            
CONECT   66   21                                                            
CONECT   67   22                                                            
CONECT   68   23                                                            
CONECT   69   25                                                            
CONECT   70   25                                                            
CONECT   71   25                                                            
CONECT   72   26                                                            
CONECT   73   27                                                            
CONECT   74   28                                                            
CONECT   75   30                                                            
CONECT   76   30                                                            
CONECT   77   30                                                            
CONECT   78   31                                                            
CONECT   79   32                                                            
CONECT   80   35                                                            
CONECT   81   35                                                            
CONECT   82   35                                                            
CONECT   83   36                                                            
CONECT   84   38                                                            
CONECT   85   40                                                            
CONECT   86   40                                                            
CONECT   87   40                                                            
CONECT   88   42                                                            
CONECT   89   42                                                            
CONECT   90   42                                                            
MASTER        0    0    0    0    0    0    0    0   90    0  182    0
END

RDKit          3D

90 91  0  0  0  0  0  0  0  0999 V2000
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 42 90  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₄₀H₄₈O₂

Average Mass

560.8220 Da

Monoisotopic Mass

560.36543 Da

IUPAC Name

4-[(3E,5E,7E,9E,13E,15E,17E)-18-(4-hydroxy-2,3,6-trimethylphenyl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,3,5-trimethylphenol

Traditional Name

4-[(3E,5E,7E,9E,13E,15E,17E)-18-(4-hydroxy-2,3,6-trimethylphenyl)-3,7,12,16-tetramethyloctadeca-1,3,5,7,9,11,13,15,17-nonaen-1-yl]-2,3,5-trimethylphenol

CAS Registry Number

Not Available

SMILES

C\C(\C=C\C=C(/C)\C=C\C1=C(C)C(C)=C(O)C=C1C)=C/C=C/C=C(\C)/C=C/C=C(\C)/C=C/C1=C(C)C(C)=C(O)C=C1C

InChI Identifier

InChI=1S/C40H48O2/c1-27(17-13-19-29(3)21-23-37-31(5)25-39(41)35(9)33(37)7)15-11-12-16-28(2)18-14-20-30(4)22-24-38-32(6)26-40(42)36(10)34(38)8/h11-26,41-42H,1-10H3/b12-11+,17-13+,18-14+,23-21+,24-22+,27-15+,28-16+,29-19+,30-20+

InChI Key

FWOPDDPAGBEMTG-QISQUURKSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces	NPAtlas	5781524
Streptomyces albovinaceus	LOTUS Database	35616633
Streptomyces argillaceus	LOTUS Database	35616633

Species Where Detected

Species Name	Source	Reference
Brevibacterium linens	KNApSAcK Database	22123792
Streptomyces mediolani	KNApSAcK Database	22123792

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	8.78	ALOGPS
logP	11.98	ChemAxon
logS	-6.8	ALOGPS
pKa (Strongest Acidic)	9.75	ChemAxon
pKa (Strongest Basic)	-5.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	2	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	40.46 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	195.4 m³·mol⁻¹	ChemAxon
Polarizability	75.58 Å³	ChemAxon
Number of Rings	2	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

NPAtlas ID

NPA018531

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00022888

Chemspider ID

8523258

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10347800

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for 3,3'-dihydroxyisorenieratene (NP0021743)

MOL for NP0021743 (3,3'-dihydroxyisorenieratene)

3D MOL for NP0021743 (3,3'-dihydroxyisorenieratene)

3D SDF for NP0021743 (3,3'-dihydroxyisorenieratene)

3D-SDF for NP0021743 (3,3'-dihydroxyisorenieratene)

PDB for NP0021743 (3,3'-dihydroxyisorenieratene)

3D PDB for NP0021743 (3,3'-dihydroxyisorenieratene)

SMILES for NP0021743 (3,3'-dihydroxyisorenieratene)

INCHI for NP0021743 (3,3'-dihydroxyisorenieratene)

Structure for NP0021743 (3,3'-dihydroxyisorenieratene)

3D Structure for NP0021743 (3,3'-dihydroxyisorenieratene)