NP-MRD: Showing NP-Card for Rediocide C (NP0026927)

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Record Information

Version

2.0

Created at

2021-06-19 18:41:29 UTC

Updated at

2021-06-29 23:52:45 UTC

NP-MRD ID

NP0026927

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Rediocide C

Provided By

JEOL Database JEOL Logo

Description

Rediocide C is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Rediocide C is found in Trigonostemon reidioides. Rediocide C was first documented in 2005 (PMID: 15684528). Based on a literature review a small amount of articles have been published on rediocide C.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192120413D          

113122  0  0  0  0            999 V2000
   -2.0870   -1.3323    5.3525 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2405   -2.5181    2.2591 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.8764   -1.6899    2.9382 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4166   -0.6553    2.1089 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1765   -1.0139    4.1662 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3435    0.2863    3.7839 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4417    1.3523    4.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4925    1.3377    4.6795 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1386    2.6064    3.5328 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8795    2.6756    2.4151 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

113122  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652306192120413D          

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M  END
> <DATABASE_ID>
NP0026927

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@]12O[C@@]1([H])[C@@]1([H])[C@@]3([H])O[C@@]4(O[C@@]5([H])[C@@]([H])(C([H])([H])[H])[C@]1(O4)[C@]1([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)\C([H])=C(/[H])\C(\[H])=C([H])/[C@@]([H])(OC(=O)C4=C([H])C([H])=C([H])C([H])=C4[H])[C@@]4([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[C@](O[H])(C([H])([H])[H])[C@@]35O[H])[C@]4([H])C([H])([H])[H])[C@@]1(O[H])[C@]2([H])O[H])C1=C([H])C([H])=C([H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C46H54O13/c1-24-21-32-43(52)35(24)55-33(48)18-12-11-17-31(54-39(49)27-13-7-5-8-14-27)30-20-19-28(25(30)2)22-41(4,51)45(53)36-26(3)44(32)34(37-42(23-47,56-37)40(43)50)38(45)58-46(57-36,59-44)29-15-9-6-10-16-29/h5-18,24-26,28,30-32,34-38,40,47,50-53H,19-23H2,1-4H3/b17-11-,18-12+/t24-,25-,26+,28+,30-,31+,32+,34-,35-,36-,37-,38+,40+,41+,42-,43+,44-,45-,46-/m0/s1

> <INCHI_KEY>
ZDIWBBJUVBDSOV-JTMXNZPZSA-N

> <FORMULA>
C46H54O13

> <MOLECULAR_WEIGHT>
814.925

> <EXACT_MASS>
814.356441799

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
113

> <JCHEM_AVERAGE_POLARIZABILITY>
85.37037459607832

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2S,3S,5R,6S,7S,8R,10S,11S,14E,16Z,18R,19S,22R,24R,25S,26R,28S,30S,31R,33S)-6,7,24,25-tetrahydroxy-5-(hydroxymethyl)-10,24,31,33-tetramethyl-13-oxo-28-phenyl-4,12,27,29,32-pentaoxaoctacyclo[26.3.1.1^{19,22}.0^{1,8}.0^{2,26}.0^{3,5}.0^{7,11}.0^{25,30}]tritriaconta-14,16-dien-18-yl benzoate

> <ALOGPS_LOGP>
3.49

> <JCHEM_LOGP>
4.774884222999999

> <ALOGPS_LOGS>
-4.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.427922051306396

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.74655804046198

> <JCHEM_PKA_STRONGEST_BASIC>
-3.149410770404497

> <JCHEM_POLAR_SURFACE_AREA>
193.97

> <JCHEM_REFRACTIVITY>
210.3879

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.46e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2S,3S,5R,6S,7S,8R,10S,11S,14E,16Z,18R,19S,22R,24R,25S,26R,28S,30S,31R,33S)-6,7,24,25-tetrahydroxy-5-(hydroxymethyl)-10,24,31,33-tetramethyl-13-oxo-28-phenyl-4,12,27,29,32-pentaoxaoctacyclo[26.3.1.1^{19,22}.0^{1,8}.0^{2,26}.0^{3,5}.0^{7,11}.0^{25,30}]tritriaconta-14,16-dien-18-yl benzoate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

113122  0  0  0  0  0  0  0  0999 V2000
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    1.1903   -3.1289   -1.3406 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2587   -2.7944    0.1725 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1863   -3.7540    0.8801 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7090   -4.5955    1.9184 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6450   -3.5682    2.3372 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9909   -4.1481    2.6985 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9329   -4.7161    4.0030 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0394   -2.6214    3.3836 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0781   -1.7606    3.8845 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2055   -2.6090    0.7107 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9619   -3.7879    0.3891 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3043   -1.0783    0.2469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0496    2.4309   -2.7421 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6988    2.9654   -4.1330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8961   -2.0515    5.5176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5321   -0.4284    4.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.3854   -1.0581   -2.1895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3259   -6.5304   -0.0033 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.5110   -6.6896   -2.6599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3200   -4.5523   -2.3993 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1737   -3.3984   -1.7377 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7931   -1.8552    0.2616 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9253   -4.1692    0.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3102   -4.9294    2.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6327   -2.3150    4.4687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2511   -0.5243    0.0856 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8164   -0.6050   -0.5989 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8896   -1.9570    0.5325 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3420   -0.3337    1.0440 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0052    1.8985   -2.8216 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7133    2.1596   -4.8739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4325    3.7134   -4.4517 H   0  0  0  0  0  0  0  0  0  0  0  0
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 59113  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0      -2.087  -1.332   5.353  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.021  -1.934   4.448  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.534  -2.206   3.030  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.241  -2.518   2.259  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.876  -1.690   2.938  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.417  -0.655   2.109  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.177  -1.014   4.166  0.00  0.00           C+0
HETATM    8  O   UNK     0      -0.344   0.286   3.784  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.442   1.352   4.056  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.492   1.338   4.680  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.139   2.606   3.533  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.880   2.676   2.415  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.391   3.930   1.900  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.897   4.150   0.673  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.020   3.173  -0.471  0.00  0.00           C+0
HETATM   16  O   UNK     0      -3.387   3.220  -0.938  0.00  0.00           O+0
HETATM   17  C   UNK     0      -4.274   2.420  -0.298  0.00  0.00           C+0
HETATM   18  O   UNK     0      -4.030   1.678   0.639  0.00  0.00           O+0
HETATM   19  C   UNK     0      -5.626   2.555  -0.905  0.00  0.00           C+0
HETATM   20  C   UNK     0      -6.667   1.780  -0.375  0.00  0.00           C+0
HETATM   21  C   UNK     0      -7.953   1.868  -0.911  0.00  0.00           C+0
HETATM   22  C   UNK     0      -8.207   2.729  -1.978  0.00  0.00           C+0
HETATM   23  C   UNK     0      -7.177   3.503  -2.511  0.00  0.00           C+0
HETATM   24  C   UNK     0      -5.888   3.418  -1.978  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.136   3.572  -1.690  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.339   3.810  -1.348  0.00  0.00           C+0
HETATM   27  C   UNK     0       1.021   2.450  -1.448  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.027   1.498  -2.140  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.684   0.482  -3.098  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.458  -0.705  -2.422  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.667  -1.048  -3.327  0.00  0.00           C+0
HETATM   32  O   UNK     0       2.015  -0.262  -1.191  0.00  0.00           O+0
HETATM   33  C   UNK     0       0.565  -2.000  -2.212  0.00  0.00           C+0
HETATM   34  O   UNK     0       0.340  -2.545  -3.545  0.00  0.00           O+0
HETATM   35  C   UNK     0      -0.832  -1.790  -1.593  0.00  0.00           C+0
HETATM   36  O   UNK     0      -1.565  -3.027  -1.747  0.00  0.00           O+0
HETATM   37  C   UNK     0      -0.948  -4.074  -1.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -1.718  -5.374  -1.188  0.00  0.00           C+0
HETATM   39  C   UNK     0      -1.241  -6.559  -0.593  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.923  -7.768  -0.743  0.00  0.00           C+0
HETATM   41  C   UNK     0      -3.098  -7.815  -1.489  0.00  0.00           C+0
HETATM   42  C   UNK     0      -3.591  -6.655  -2.082  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.909  -5.445  -1.932  0.00  0.00           C+0
HETATM   44  O   UNK     0       0.375  -4.309  -1.488  0.00  0.00           O+0
HETATM   45  C   UNK     0       1.190  -3.129  -1.341  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.259  -2.794   0.173  0.00  0.00           C+0
HETATM   47  C   UNK     0       2.186  -3.754   0.880  0.00  0.00           C+0
HETATM   48  O   UNK     0       1.709  -4.596   1.918  0.00  0.00           O+0
HETATM   49  C   UNK     0       2.645  -3.568   2.337  0.00  0.00           C+0
HETATM   50  C   UNK     0       3.991  -4.148   2.699  0.00  0.00           C+0
HETATM   51  O   UNK     0       3.933  -4.716   4.003  0.00  0.00           O+0
HETATM   52  C   UNK     0       2.039  -2.621   3.384  0.00  0.00           C+0
HETATM   53  O   UNK     0       3.078  -1.761   3.885  0.00  0.00           O+0
HETATM   54  C   UNK     0      -0.206  -2.609   0.711  0.00  0.00           C+0
HETATM   55  O   UNK     0      -0.962  -3.788   0.389  0.00  0.00           O+0
HETATM   56  C   UNK     0      -0.847  -1.423  -0.091  0.00  0.00           C+0
HETATM   57  C   UNK     0      -2.304  -1.078   0.247  0.00  0.00           C+0
HETATM   58  C   UNK     0      -1.050   2.431  -2.742  0.00  0.00           C+0
HETATM   59  C   UNK     0      -0.699   2.965  -4.133  0.00  0.00           C+0
HETATM   60  H   UNK     0      -2.896  -2.051   5.518  0.00  0.00           H+0
HETATM   61  H   UNK     0      -2.532  -0.428   4.924  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.661  -1.072   6.327  0.00  0.00           H+0
HETATM   63  H   UNK     0      -0.667  -2.872   4.897  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.241  -3.042   3.004  0.00  0.00           H+0
HETATM   65  H   UNK     0      -2.049  -1.317   2.683  0.00  0.00           H+0
HETATM   66  H   UNK     0      -0.113  -3.555   2.599  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.203  -0.332   2.601  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.820  -0.935   5.050  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.156   3.493   4.082  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.102   1.764   1.866  0.00  0.00           H+0
HETATM   71  H   UNK     0      -1.352   4.779   2.583  0.00  0.00           H+0
HETATM   72  H   UNK     0      -2.243   5.158   0.449  0.00  0.00           H+0
HETATM   73  H   UNK     0      -1.779   2.155  -0.158  0.00  0.00           H+0
HETATM   74  H   UNK     0      -6.480   1.104   0.457  0.00  0.00           H+0
HETATM   75  H   UNK     0      -8.756   1.263  -0.496  0.00  0.00           H+0
HETATM   76  H   UNK     0      -9.209   2.796  -2.395  0.00  0.00           H+0
HETATM   77  H   UNK     0      -7.377   4.173  -3.343  0.00  0.00           H+0
HETATM   78  H   UNK     0      -5.101   4.031  -2.409  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.567   4.473  -2.147  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.779   4.485  -2.093  0.00  0.00           H+0
HETATM   81  H   UNK     0       0.512   4.280  -0.377  0.00  0.00           H+0
HETATM   82  H   UNK     0       1.260   2.083  -0.443  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.962   2.545  -1.999  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.477   0.934  -1.356  0.00  0.00           H+0
HETATM   85  H   UNK     0       1.379   1.044  -3.736  0.00  0.00           H+0
HETATM   86  H   UNK     0      -0.068   0.072  -3.783  0.00  0.00           H+0
HETATM   87  H   UNK     0       3.280  -1.842  -2.890  0.00  0.00           H+0
HETATM   88  H   UNK     0       3.335  -0.183  -3.428  0.00  0.00           H+0
HETATM   89  H   UNK     0       2.362  -1.350  -4.333  0.00  0.00           H+0
HETATM   90  H   UNK     0       2.683   0.421  -1.376  0.00  0.00           H+0
HETATM   91  H   UNK     0      -0.201  -3.351  -3.419  0.00  0.00           H+0
HETATM   92  H   UNK     0      -1.385  -1.058  -2.189  0.00  0.00           H+0
HETATM   93  H   UNK     0      -0.326  -6.530  -0.003  0.00  0.00           H+0
HETATM   94  H   UNK     0      -1.537  -8.669  -0.275  0.00  0.00           H+0
HETATM   95  H   UNK     0      -3.630  -8.755  -1.605  0.00  0.00           H+0
HETATM   96  H   UNK     0      -4.511  -6.690  -2.660  0.00  0.00           H+0
HETATM   97  H   UNK     0      -3.320  -4.552  -2.399  0.00  0.00           H+0
HETATM   98  H   UNK     0       2.174  -3.398  -1.738  0.00  0.00           H+0
HETATM   99  H   UNK     0       1.793  -1.855   0.262  0.00  0.00           H+0
HETATM  100  H   UNK     0       2.925  -4.169   0.202  0.00  0.00           H+0
HETATM  101  H   UNK     0       4.310  -4.929   2.000  0.00  0.00           H+0
HETATM  102  H   UNK     0       4.760  -3.369   2.692  0.00  0.00           H+0
HETATM  103  H   UNK     0       3.337  -5.485   3.931  0.00  0.00           H+0
HETATM  104  H   UNK     0       1.695  -3.235   4.227  0.00  0.00           H+0
HETATM  105  H   UNK     0       3.633  -2.315   4.469  0.00  0.00           H+0
HETATM  106  H   UNK     0      -0.251  -0.524   0.086  0.00  0.00           H+0
HETATM  107  H   UNK     0      -2.816  -0.605  -0.599  0.00  0.00           H+0
HETATM  108  H   UNK     0      -2.890  -1.957   0.533  0.00  0.00           H+0
HETATM  109  H   UNK     0      -2.342  -0.334   1.044  0.00  0.00           H+0
HETATM  110  H   UNK     0      -2.005   1.899  -2.822  0.00  0.00           H+0
HETATM  111  H   UNK     0       0.292   3.430  -4.164  0.00  0.00           H+0
HETATM  112  H   UNK     0      -0.713   2.160  -4.874  0.00  0.00           H+0
HETATM  113  H   UNK     0      -1.433   3.713  -4.452  0.00  0.00           H+0
CONECT    1    2   60   61   62                                             
CONECT    2    1    3    7   63                                             
CONECT    3    4    2   64   65                                             
CONECT    4   54    5   66    3                                             
CONECT    5    6   52    4    7                                             
CONECT    6    5   67                                                       
CONECT    7    8    2    5   68                                             
CONECT    8    7    9                                                       
CONECT    9    8   11   10                                                  
CONECT   10    9                                                            
CONECT   11    9   12   69                                                  
CONECT   12   11   13   70                                                  
CONECT   13   12   14   71                                                  
CONECT   14   13   15   72                                                  
CONECT   15   14   25   16   73                                             
CONECT   16   15   17                                                       
CONECT   17   16   19   18                                                  
CONECT   18   17                                                            
CONECT   19   20   24   17                                                  
CONECT   20   19   21   74                                                  
CONECT   21   22   20   75                                                  
CONECT   22   23   21   76                                                  
CONECT   23   24   22   77                                                  
CONECT   24   23   19   78                                                  
CONECT   25   26   15   58   79                                             
CONECT   26   25   27   80   81                                             
CONECT   27   26   28   82   83                                             
CONECT   28   27   58   29   84                                             
CONECT   29   30   28   85   86                                             
CONECT   30   33   32   29   31                                             
CONECT   31   30   87   88   89                                             
CONECT   32   30   90                                                       
CONECT   33   45   35   30   34                                             
CONECT   34   33   91                                                       
CONECT   35   56   36   33   92                                             
CONECT   36   37   35                                                       
CONECT   37   55   36   44   38                                             
CONECT   38   43   37   39                                                  
CONECT   39   38   40   93                                                  
CONECT   40   39   41   94                                                  
CONECT   41   40   42   95                                                  
CONECT   42   43   41   96                                                  
CONECT   43   42   38   97                                                  
CONECT   44   45   37                                                       
CONECT   45   46   33   44   98                                             
CONECT   46   45   54   47   99                                             
CONECT   47   48   46   49  100                                             
CONECT   48   49   47                                                       
CONECT   49   50   48   47   52                                             
CONECT   50   49   51  101  102                                             
CONECT   51   50  103                                                       
CONECT   52   53   49    5  104                                             
CONECT   53   52  105                                                       
CONECT   54   56   55   46    4                                             
CONECT   55   54   37                                                       
CONECT   56   54   35   57  106                                             
CONECT   57   56  107  108  109                                             
CONECT   58   28   25   59  110                                             
CONECT   59   58  111  112  113                                             
CONECT   60    1                                                            
CONECT   61    1                                                            
CONECT   62    1                                                            
CONECT   63    2                                                            
CONECT   64    3                                                            
CONECT   65    3                                                            
CONECT   66    4                                                            
CONECT   67    6                                                            
CONECT   68    7                                                            
CONECT   69   11                                                            
CONECT   70   12                                                            
CONECT   71   13                                                            
CONECT   72   14                                                            
CONECT   73   15                                                            
CONECT   74   20                                                            
CONECT   75   21                                                            
CONECT   76   22                                                            
CONECT   77   23                                                            
CONECT   78   24                                                            
CONECT   79   25                                                            
CONECT   80   26                                                            
CONECT   81   26                                                            
CONECT   82   27                                                            
CONECT   83   27                                                            
CONECT   84   28                                                            
CONECT   85   29                                                            
CONECT   86   29                                                            
CONECT   87   31                                                            
CONECT   88   31                                                            
CONECT   89   31                                                            
CONECT   90   32                                                            
CONECT   91   34                                                            
CONECT   92   35                                                            
CONECT   93   39                                                            
CONECT   94   40                                                            
CONECT   95   41                                                            
CONECT   96   42                                                            
CONECT   97   43                                                            
CONECT   98   45                                                            
CONECT   99   46                                                            
CONECT  100   47                                                            
CONECT  101   50                                                            
CONECT  102   50                                                            
CONECT  103   51                                                            
CONECT  104   52                                                            
CONECT  105   53                                                            
CONECT  106   56                                                            
CONECT  107   57                                                            
CONECT  108   57                                                            
CONECT  109   57                                                            
CONECT  110   58                                                            
CONECT  111   59                                                            
CONECT  112   59                                                            
CONECT  113   59                                                            
MASTER        0    0    0    0    0    0    0    0  113    0  244    0
END

RDKit          3D

113122  0  0  0  0  0  0  0  0999 V2000
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M  END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₆H₅₄O₁₃

Average Mass

814.9250 Da

Monoisotopic Mass

814.35644 Da

IUPAC Name

(1R,2S,3S,5R,6S,7S,8R,10S,11S,14E,16Z,18R,19S,22R,24R,25S,26R,28S,30S,31R,33S)-6,7,24,25-tetrahydroxy-5-(hydroxymethyl)-10,24,31,33-tetramethyl-13-oxo-28-phenyl-4,12,27,29,32-pentaoxaoctacyclo[26.3.1.1^{19,22}.0^{1,8}.0^{2,26}.0^{3,5}.0^{7,11}.0^{25,30}]tritriaconta-14,16-dien-18-yl benzoate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC([H])([H])[C@]12O[C@@]1([H])[C@@]1([H])[C@@]3([H])O[C@@]4(O[C@@]5([H])[C@@]([H])(C([H])([H])[H])[C@]1(O4)[C@]1([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@]([H])(OC(=O)\C([H])=C(/[H])\C(\[H])=C([H])/[C@@]([H])(OC(=O)C4=C([H])C([H])=C([H])C([H])=C4[H])[C@@]4([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[C@](O[H])(C([H])([H])[H])[C@@]35O[H])[C@]4([H])C([H])([H])[H])[C@@]1(O[H])[C@]2([H])O[H])C1=C([H])C([H])=C([H])C([H])=C1[H]

InChI Identifier

InChI=1S/C46H54O13/c1-24-21-32-43(52)35(24)55-33(48)18-12-11-17-31(54-39(49)27-13-7-5-8-14-27)30-20-19-28(25(30)2)22-41(4,51)45(53)36-26(3)44(32)34(37-42(23-47,56-37)40(43)50)38(45)58-46(57-36,59-44)29-15-9-6-10-16-29/h5-18,24-26,28,30-32,34-38,40,47,50-53H,19-23H2,1-4H3/b17-11-,18-12+/t24-,25-,26+,28+,30-,31+,32+,34-,35-,36-,37-,38+,40+,41+,42-,43+,44-,45-,46-/m0/s1

InChI Key

ZDIWBBJUVBDSOV-JTMXNZPZSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
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, 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, 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, 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
Trigonostemon reidioides	JEOL database	Jayasuriya, H., et al, J. Nat. Prod. 67, 228 (2004)
Trigonostemon reidioides (KURZ)	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	3.49	ALOGPS
logP	4.77	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	11.75	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	193.97 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	210.39 m³·mol⁻¹	ChemAxon
Polarizability	85.37 Å³	ChemAxon
Number of Rings	10	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

C00031144

Chemspider ID

28639411

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

66293

Good Scents ID

Not Available

References

General References

Soonthornchareonnon N, Sakayarojkul M, Isaka M, Mahakittikun V, Chuakul W, Wongsinkongman P: Acaricidal daphnane diterpenoids from Trigonostemon reidioides (KURZ) CRAIB roots. Chem Pharm Bull (Tokyo). 2005 Feb;53(2):241-3. doi: 10.1248/cpb.53.241. [PubMed:15684528 ]
Jayasuriya, H., et al. (2004). Jayasuriya, H., et al, J. Nat. Prod. 67, 228 (2004). J. Nat. Prod..

Showing NP-Card for Rediocide C (NP0026927)

MOL for NP0026927 (Rediocide C)

3D MOL for NP0026927 (Rediocide C)

3D SDF for NP0026927 (Rediocide C)

3D-SDF for NP0026927 (Rediocide C)

PDB for NP0026927 (Rediocide C)

3D PDB for NP0026927 (Rediocide C)

SMILES for NP0026927 (Rediocide C)

INCHI for NP0026927 (Rediocide C)

Structure for NP0026927 (Rediocide C)

3D Structure for NP0026927 (Rediocide C)