Np mrd loader

Showing NP-Card for Tolytoxin (NP0009743)

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Record Information
Version2.0
Created at2021-01-05 19:18:55 UTC
Updated at2021-07-15 17:04:07 UTC
NP-MRD IDNP0009743
Secondary Accession NumbersNone
Natural Product Identification
Common NameTolytoxin
Provided ByNPAtlasNPAtlas Logo
Description127999-44-4, Also known as tolytoxin, belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety. Tolytoxin is found in Scytonema. Tolytoxin was first documented in 1990 (PMID: 2128517). Based on a literature review very few articles have been published on 127999-44-4.
Structure
Data?1621576129
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0009743 (Tolytoxin)


  Mrv1652307012120343D          

135137  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0009743 (Tolytoxin)

     RDKit          3D

135137  0  0  0  0  0  0  0  0999 V2000
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M  END
Download

3D SDF for NP0009743 (Tolytoxin)


  Mrv1652307012120343D          

135137  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0009743

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]([H])([C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)[C@]([H])(C([H])([H])[H])[C@]([H])(OC([H])([H])[H])[C@@]([H])(C(\[H])=C(/[H])N(C([H])=O)C([H])([H])[H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@@]1([H])OC(=O)\C([H])=C(\[H])/C(=C([H])\[C@]([H])(O[H])[C@]([H])(OC([H])([H])[H])C([H])([H])[C@@]2([H])O[C@@]([H])(C([H])([H])C([H])=C2[H])C([H])([H])[C@]([H])(OC([H])([H])[H])[C@]2(OC2([H])[H])[C@@]([H])(OC([H])([H])[H])C([H])([H])[C@@]([H])(OC([H])([H])[H])[C@]1([H])C([H])([H])[H])/C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C46H75NO13/c1-28-16-19-42(51)60-45(33(6)43(52)29(2)17-18-36(49)31(4)44(57-12)30(3)20-21-47(7)27-48)32(5)38(53-8)25-41(56-11)46(26-58-46)40(55-10)24-35-15-13-14-34(59-35)23-39(54-9)37(50)22-28/h13-14,16,19-22,27,29-35,37-41,43-45,50,52H,15,17-18,23-26H2,1-12H3/b19-16-,21-20+,28-22-/t29-,30+,31-,32-,33-,34-,35-,37-,38+,39+,40-,41-,43-,44+,45-,46-/m0/s1

> <INCHI_KEY>
FTGOWEQDZZMPNJ-GPZZLRTCSA-N

> <FORMULA>
C46H75NO13

> <MOLECULAR_WEIGHT>
850.1

> <EXACT_MASS>
849.523841479

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
135

> <JCHEM_AVERAGE_POLARIZABILITY>
93.91979932286928

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(1E,3R,4R,5R,9S,10S,11S)-10-hydroxy-11-[(1S,3S,4S,5S,7R,8S,9R,12Z,14Z,16S,17R,19R)-16-hydroxy-3,5,7,17-tetramethoxy-8,14-dimethyl-11-oxo-10,23-dioxaspiro[bicyclo[17.3.1]tricosane-4,2'-oxirane]-12,14,20-trien-9-yl]-4-methoxy-3,5,9-trimethyl-6-oxododec-1-en-1-yl]-N-methylformamide

> <ALOGPS_LOGP>
4.03

> <JCHEM_LOGP>
3.8574309180000017

> <ALOGPS_LOGS>
-5.35

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.689421942970448

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.740916588350188

> <JCHEM_PKA_STRONGEST_BASIC>
-2.960939193546163

> <JCHEM_POLAR_SURFACE_AREA>
172.04999999999995

> <JCHEM_REFRACTIVITY>
231.01530000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.82e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(1E,3R,4R,5R,9S,10S,11S)-10-hydroxy-11-[(1S,3S,4S,5S,7R,8S,9R,12Z,14Z,16S,17R,19R)-16-hydroxy-3,5,7,17-tetramethoxy-8,14-dimethyl-11-oxo-10,23-dioxaspiro[bicyclo[17.3.1]tricosane-4,2'-oxirane]-12,14,20-trien-9-yl]-4-methoxy-3,5,9-trimethyl-6-oxododec-1-en-1-yl]-N-methylformamide

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0009743 (Tolytoxin)

     RDKit          3D

135137  0  0  0  0  0  0  0  0999 V2000
   -5.3141    2.0346   -2.8434 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2185    1.8770   -1.4653 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6281    2.9537   -0.7450 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7498    2.5874    0.1853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5008    1.3876   -0.2654 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.9638    1.6067    0.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6224    0.3215    0.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9561   -0.5868    1.1611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4827   -0.3773    1.2725 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8317   -1.6818    1.5694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7864   -2.6741    0.4423 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -5.6498   -3.6933    0.6649 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.2236   -4.8899    0.9716 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2589   -1.1325   -0.1527 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.5061   -2.4848    1.4945 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9556    1.3383   -1.8007 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0009743 (Tolytoxin)

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -5.314   2.035  -2.843  0.00  0.00           C+0
HETATM    2  O   UNK     0      -5.218   1.877  -1.465  0.00  0.00           O+0
HETATM    3  C   UNK     0      -5.628   2.954  -0.745  0.00  0.00           C+0
HETATM    4  C   UNK     0      -6.750   2.587   0.185  0.00  0.00           C+0
HETATM    5  C   UNK     0      -7.501   1.388  -0.265  0.00  0.00           C+0
HETATM    6  C   UNK     0      -8.964   1.607   0.109  0.00  0.00           C+0
HETATM    7  C   UNK     0      -9.622   0.322   0.459  0.00  0.00           C+0
HETATM    8  C   UNK     0      -8.956  -0.587   1.161  0.00  0.00           C+0
HETATM    9  C   UNK     0      -7.483  -0.377   1.272  0.00  0.00           C+0
HETATM   10  C   UNK     0      -6.832  -1.682   1.569  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.786  -2.674   0.442  0.00  0.00           C+0
HETATM   12  O   UNK     0      -6.644  -2.060  -0.781  0.00  0.00           O+0
HETATM   13  C   UNK     0      -7.711  -2.357  -1.600  0.00  0.00           C+0
HETATM   14  C   UNK     0      -5.650  -3.693   0.665  0.00  0.00           C+0
HETATM   15  O   UNK     0      -6.224  -4.890   0.972  0.00  0.00           O+0
HETATM   16  C   UNK     0      -4.821  -3.727  -0.569  0.00  0.00           C+0
HETATM   17  C   UNK     0      -4.336  -2.624  -1.135  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.199  -2.561  -2.640  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.967  -1.492  -0.318  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.091  -1.555   0.669  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.705  -2.016   0.535  0.00  0.00           C+0
HETATM   22  O   UNK     0      -1.410  -3.079   1.201  0.00  0.00           O+0
HETATM   23  O   UNK     0      -0.744  -1.390  -0.235  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.040  -0.210   0.008  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.272  -0.507   0.783  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.958  -1.190   2.058  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.259  -1.133  -0.153  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.406  -0.185  -1.217  0.00  0.00           O+0
HETATM   29  C   UNK     0       3.596  -1.460   0.399  0.00  0.00           C+0
HETATM   30  C   UNK     0       3.506  -2.485   1.494  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.669  -1.844  -0.528  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.130  -0.915  -1.576  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.595   0.405  -1.213  0.00  0.00           C+0
HETATM   34  O   UNK     0       4.956   1.338  -1.801  0.00  0.00           O+0
HETATM   35  C   UNK     0       6.598   0.925  -0.349  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.573   2.437  -0.301  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.066   0.488  -0.505  0.00  0.00           C+0
HETATM   38  O   UNK     0       8.445   0.789  -1.787  0.00  0.00           O+0
HETATM   39  C   UNK     0       9.181   1.884  -2.030  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.275  -0.855   0.025  0.00  0.00           C+0
HETATM   41  C   UNK     0       7.806  -0.819   1.513  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.652  -1.375   0.152  0.00  0.00           C+0
HETATM   43  C   UNK     0      10.777  -0.810  -0.129  0.00  0.00           C+0
HETATM   44  N   UNK     0      12.000  -1.521   0.080  0.00  0.00           N+0
HETATM   45  C   UNK     0      11.965  -2.862   0.572  0.00  0.00           C+0
HETATM   46  C   UNK     0      13.220  -0.882  -0.207  0.00  0.00           C+0
HETATM   47  O   UNK     0      14.295  -1.537  -0.007  0.00  0.00           O+0
HETATM   48  C   UNK     0      -0.793   0.940   0.581  0.00  0.00           C+0
HETATM   49  C   UNK     0       0.108   1.785   1.503  0.00  0.00           C+0
HETATM   50  C   UNK     0      -1.212   1.897  -0.487  0.00  0.00           C+0
HETATM   51  O   UNK     0      -0.570   3.126  -0.371  0.00  0.00           O+0
HETATM   52  C   UNK     0       0.264   3.428  -1.437  0.00  0.00           C+0
HETATM   53  C   UNK     0      -2.685   2.084  -0.672  0.00  0.00           C+0
HETATM   54  C   UNK     0      -3.456   2.574   0.496  0.00  0.00           C+0
HETATM   55  O   UNK     0      -4.167   1.601   1.177  0.00  0.00           O+0
HETATM   56  C   UNK     0      -4.022   1.591   2.537  0.00  0.00           C+0
HETATM   57  C   UNK     0      -4.527   3.606   0.079  0.00  0.00           C+0
HETATM   58  C   UNK     0      -4.772   4.711   0.961  0.00  0.00           C+0
HETATM   59  O   UNK     0      -4.136   4.862  -0.312  0.00  0.00           O+0
HETATM   60  O   UNK     0      -7.010   0.167   0.114  0.00  0.00           O+0
HETATM   61  H   UNK     0      -4.982   1.135  -3.394  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.544   2.819  -3.133  0.00  0.00           H+0
HETATM   63  H   UNK     0      -6.281   2.443  -3.110  0.00  0.00           H+0
HETATM   64  H   UNK     0      -6.009   3.711  -1.496  0.00  0.00           H+0
HETATM   65  H   UNK     0      -6.366   2.509   1.225  0.00  0.00           H+0
HETATM   66  H   UNK     0      -7.479   3.449   0.180  0.00  0.00           H+0
HETATM   67  H   UNK     0      -7.473   1.389  -1.397  0.00  0.00           H+0
HETATM   68  H   UNK     0      -9.017   2.269   1.023  0.00  0.00           H+0
HETATM   69  H   UNK     0      -9.531   2.106  -0.678  0.00  0.00           H+0
HETATM   70  H   UNK     0     -10.639   0.157   0.134  0.00  0.00           H+0
HETATM   71  H   UNK     0      -9.475  -1.417   1.614  0.00  0.00           H+0
HETATM   72  H   UNK     0      -7.290   0.290   2.165  0.00  0.00           H+0
HETATM   73  H   UNK     0      -5.789  -1.454   1.917  0.00  0.00           H+0
HETATM   74  H   UNK     0      -7.313  -2.217   2.431  0.00  0.00           H+0
HETATM   75  H   UNK     0      -7.766  -3.217   0.436  0.00  0.00           H+0
HETATM   76  H   UNK     0      -8.700  -2.055  -1.245  0.00  0.00           H+0
HETATM   77  H   UNK     0      -7.787  -3.450  -1.806  0.00  0.00           H+0
HETATM   78  H   UNK     0      -7.549  -1.786  -2.552  0.00  0.00           H+0
HETATM   79  H   UNK     0      -5.087  -3.330   1.542  0.00  0.00           H+0
HETATM   80  H   UNK     0      -6.058  -5.198   1.901  0.00  0.00           H+0
HETATM   81  H   UNK     0      -4.585  -4.664  -1.050  0.00  0.00           H+0
HETATM   82  H   UNK     0      -4.086  -1.512  -2.979  0.00  0.00           H+0
HETATM   83  H   UNK     0      -5.036  -3.067  -3.130  0.00  0.00           H+0
HETATM   84  H   UNK     0      -3.264  -3.091  -2.926  0.00  0.00           H+0
HETATM   85  H   UNK     0      -4.433  -0.499  -0.522  0.00  0.00           H+0
HETATM   86  H   UNK     0      -3.441  -1.214   1.671  0.00  0.00           H+0
HETATM   87  H   UNK     0       0.346   0.129  -0.997  0.00  0.00           H+0
HETATM   88  H   UNK     0       1.718   0.485   1.062  0.00  0.00           H+0
HETATM   89  H   UNK     0       1.066  -2.280   2.085  0.00  0.00           H+0
HETATM   90  H   UNK     0       1.488  -0.762   2.930  0.00  0.00           H+0
HETATM   91  H   UNK     0      -0.134  -0.928   2.287  0.00  0.00           H+0
HETATM   92  H   UNK     0       1.752  -1.996  -0.626  0.00  0.00           H+0
HETATM   93  H   UNK     0       1.964  -0.514  -2.038  0.00  0.00           H+0
HETATM   94  H   UNK     0       4.014  -0.547   0.969  0.00  0.00           H+0
HETATM   95  H   UNK     0       2.885  -3.363   1.230  0.00  0.00           H+0
HETATM   96  H   UNK     0       4.558  -2.970   1.551  0.00  0.00           H+0
HETATM   97  H   UNK     0       3.327  -2.080   2.502  0.00  0.00           H+0
HETATM   98  H   UNK     0       4.267  -2.748  -1.103  0.00  0.00           H+0
HETATM   99  H   UNK     0       5.513  -2.270   0.030  0.00  0.00           H+0
HETATM  100  H   UNK     0       4.410  -0.839  -2.440  0.00  0.00           H+0
HETATM  101  H   UNK     0       6.003  -1.442  -2.082  0.00  0.00           H+0
HETATM  102  H   UNK     0       6.352   0.611   0.714  0.00  0.00           H+0
HETATM  103  H   UNK     0       7.436   2.784   0.295  0.00  0.00           H+0
HETATM  104  H   UNK     0       5.669   2.694   0.339  0.00  0.00           H+0
HETATM  105  H   UNK     0       6.430   2.914  -1.272  0.00  0.00           H+0
HETATM  106  H   UNK     0       8.579   1.237   0.163  0.00  0.00           H+0
HETATM  107  H   UNK     0       8.732   2.868  -1.690  0.00  0.00           H+0
HETATM  108  H   UNK     0      10.258   1.874  -1.874  0.00  0.00           H+0
HETATM  109  H   UNK     0       9.110   2.031  -3.182  0.00  0.00           H+0
HETATM  110  H   UNK     0       7.665  -1.656  -0.455  0.00  0.00           H+0
HETATM  111  H   UNK     0       8.038   0.166   1.923  0.00  0.00           H+0
HETATM  112  H   UNK     0       6.759  -1.115   1.593  0.00  0.00           H+0
HETATM  113  H   UNK     0       8.387  -1.575   2.074  0.00  0.00           H+0
HETATM  114  H   UNK     0       9.729  -2.418   0.557  0.00  0.00           H+0
HETATM  115  H   UNK     0      10.801   0.204  -0.508  0.00  0.00           H+0
HETATM  116  H   UNK     0      11.492  -2.922   1.576  0.00  0.00           H+0
HETATM  117  H   UNK     0      11.339  -3.487  -0.119  0.00  0.00           H+0
HETATM  118  H   UNK     0      12.981  -3.316   0.551  0.00  0.00           H+0
HETATM  119  H   UNK     0      13.278   0.138  -0.589  0.00  0.00           H+0
HETATM  120  H   UNK     0      -1.630   0.623   1.236  0.00  0.00           H+0
HETATM  121  H   UNK     0      -0.571   2.628   1.841  0.00  0.00           H+0
HETATM  122  H   UNK     0       0.417   1.296   2.407  0.00  0.00           H+0
HETATM  123  H   UNK     0       0.894   2.312   0.928  0.00  0.00           H+0
HETATM  124  H   UNK     0      -0.839   1.484  -1.475  0.00  0.00           H+0
HETATM  125  H   UNK     0       1.075   2.706  -1.597  0.00  0.00           H+0
HETATM  126  H   UNK     0       0.792   4.382  -1.129  0.00  0.00           H+0
HETATM  127  H   UNK     0      -0.283   3.684  -2.365  0.00  0.00           H+0
HETATM  128  H   UNK     0      -2.785   2.875  -1.473  0.00  0.00           H+0
HETATM  129  H   UNK     0      -3.055   1.167  -1.157  0.00  0.00           H+0
HETATM  130  H   UNK     0      -2.822   3.125   1.255  0.00  0.00           H+0
HETATM  131  H   UNK     0      -4.345   2.549   3.006  0.00  0.00           H+0
HETATM  132  H   UNK     0      -3.064   1.233   2.910  0.00  0.00           H+0
HETATM  133  H   UNK     0      -4.779   0.836   2.919  0.00  0.00           H+0
HETATM  134  H   UNK     0      -4.099   4.859   1.843  0.00  0.00           H+0
HETATM  135  H   UNK     0      -5.769   5.170   1.067  0.00  0.00           H+0
CONECT    1    2   61   62   63                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   57   64                                             
CONECT    4    3    5   65   66                                             
CONECT    5    4    6   60   67                                             
CONECT    6    5    7   68   69                                             
CONECT    7    6    8   70                                                  
CONECT    8    7    9   71                                                  
CONECT    9    8   10   60   72                                             
CONECT   10    9   11   73   74                                             
CONECT   11   10   12   14   75                                             
CONECT   12   11   13                                                       
CONECT   13   12   76   77   78                                             
CONECT   14   11   15   16   79                                             
CONECT   15   14   80                                                       
CONECT   16   14   17   81                                                  
CONECT   17   16   18   19                                                  
CONECT   18   17   82   83   84                                             
CONECT   19   17   20   85                                                  
CONECT   20   19   21   86                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   48   87                                             
CONECT   25   24   26   27   88                                             
CONECT   26   25   89   90   91                                             
CONECT   27   25   28   29   92                                             
CONECT   28   27   93                                                       
CONECT   29   27   30   31   94                                             
CONECT   30   29   95   96   97                                             
CONECT   31   29   32   98   99                                             
CONECT   32   31   33  100  101                                             
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37  102                                             
CONECT   36   35  103  104  105                                             
CONECT   37   35   38   40  106                                             
CONECT   38   37   39                                                       
CONECT   39   38  107  108  109                                             
CONECT   40   37   41   42  110                                             
CONECT   41   40  111  112  113                                             
CONECT   42   40   43  114                                                  
CONECT   43   42   44  115                                                  
CONECT   44   43   45   46                                                  
CONECT   45   44  116  117  118                                             
CONECT   46   44   47  119                                                  
CONECT   47   46                                                            
CONECT   48   24   49   50  120                                             
CONECT   49   48  121  122  123                                             
CONECT   50   48   51   53  124                                             
CONECT   51   50   52                                                       
CONECT   52   51  125  126  127                                             
CONECT   53   50   54  128  129                                             
CONECT   54   53   55   57  130                                             
CONECT   55   54   56                                                       
CONECT   56   55  131  132  133                                             
CONECT   57   54   58    3   59                                             
CONECT   58   57   59  134  135                                             
CONECT   59   58   57                                                       
CONECT   60    9    5                                                       
CONECT   61    1                                                            
CONECT   62    1                                                            
CONECT   63    1                                                            
CONECT   64    3                                                            
CONECT   65    4                                                            
CONECT   66    4                                                            
CONECT   67    5                                                            
CONECT   68    6                                                            
CONECT   69    6                                                            
CONECT   70    7                                                            
CONECT   71    8                                                            
CONECT   72    9                                                            
CONECT   73   10                                                            
CONECT   74   10                                                            
CONECT   75   11                                                            
CONECT   76   13                                                            
CONECT   77   13                                                            
CONECT   78   13                                                            
CONECT   79   14                                                            
CONECT   80   15                                                            
CONECT   81   16                                                            
CONECT   82   18                                                            
CONECT   83   18                                                            
CONECT   84   18                                                            
CONECT   85   19                                                            
CONECT   86   20                                                            
CONECT   87   24                                                            
CONECT   88   25                                                            
CONECT   89   26                                                            
CONECT   90   26                                                            
CONECT   91   26                                                            
CONECT   92   27                                                            
CONECT   93   28                                                            
CONECT   94   29                                                            
CONECT   95   30                                                            
CONECT   96   30                                                            
CONECT   97   30                                                            
CONECT   98   31                                                            
CONECT   99   31                                                            
CONECT  100   32                                                            
CONECT  101   32                                                            
CONECT  102   35                                                            
CONECT  103   36                                                            
CONECT  104   36                                                            
CONECT  105   36                                                            
CONECT  106   37                                                            
CONECT  107   39                                                            
CONECT  108   39                                                            
CONECT  109   39                                                            
CONECT  110   40                                                            
CONECT  111   41                                                            
CONECT  112   41                                                            
CONECT  113   41                                                            
CONECT  114   42                                                            
CONECT  115   43                                                            
CONECT  116   45                                                            
CONECT  117   45                                                            
CONECT  118   45                                                            
CONECT  119   46                                                            
CONECT  120   48                                                            
CONECT  121   49                                                            
CONECT  122   49                                                            
CONECT  123   49                                                            
CONECT  124   50                                                            
CONECT  125   52                                                            
CONECT  126   52                                                            
CONECT  127   52                                                            
CONECT  128   53                                                            
CONECT  129   53                                                            
CONECT  130   54                                                            
CONECT  131   56                                                            
CONECT  132   56                                                            
CONECT  133   56                                                            
CONECT  134   58                                                            
CONECT  135   58                                                            
MASTER        0    0    0    0    0    0    0    0  135    0  274    0
END
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3D PDB for NP0009743 (Tolytoxin)

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SMILES for NP0009743 (Tolytoxin)
[H]O[C@@]([H])([C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C(=O)[C@]([H])(C([H])([H])[H])[C@]([H])(OC([H])([H])[H])[C@@]([H])(C(\[H])=C(/[H])N(C([H])=O)C([H])([H])[H])C([H])([H])[H])[C@]([H])(C([H])([H])[H])[C@@]1([H])OC(=O)\C([H])=C(\[H])/C(=C([H])\[C@]([H])(O[H])[C@]([H])(OC([H])([H])[H])C([H])([H])[C@@]2([H])O[C@@]([H])(C([H])([H])C([H])=C2[H])C([H])([H])[C@]([H])(OC([H])([H])[H])[C@]2(OC2([H])[H])[C@@]([H])(OC([H])([H])[H])C([H])([H])[C@@]([H])(OC([H])([H])[H])[C@]1([H])C([H])([H])[H])/C([H])([H])[H]
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INCHI for NP0009743 (Tolytoxin)
InChI=1S/C46H75NO13/c1-28-16-19-42(51)60-45(33(6)43(52)29(2)17-18-36(49)31(4)44(57-12)30(3)20-21-47(7)27-48)32(5)38(53-8)25-41(56-11)46(26-58-46)40(55-10)24-35-15-13-14-34(59-35)23-39(54-9)37(50)22-28/h13-14,16,19-22,27,29-35,37-41,43-45,50,52H,15,17-18,23-26H2,1-12H3/b19-16-,21-20+,28-22-/t29-,30+,31-,32-,33-,34-,35-,37-,38+,39+,40-,41-,43-,44+,45-,46-/m0/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
6-Hydroxy-7-O-methylscytophycin bMeSH
TolytoxinMeSH
Chemical FormulaC46H75NO13
Average Mass850.1000 Da
Monoisotopic Mass849.52384 Da
IUPAC NameN-[(1E,3R,4R,5R,9S,10S,11S)-10-hydroxy-11-[(1S,3S,4S,5S,7R,8S,9R,12Z,14Z,16S,17R,19R)-16-hydroxy-3,5,7,17-tetramethoxy-8,14-dimethyl-11-oxo-10,23-dioxaspiro[bicyclo[17.3.1]tricosane-4,2'-oxirane]-12,14,20-trien-9-yl]-4-methoxy-3,5,9-trimethyl-6-oxododec-1-en-1-yl]-N-methylformamide
Traditional NameN-[(1E,3R,4R,5R,9S,10S,11S)-10-hydroxy-11-[(1S,3S,4S,5S,7R,8S,9R,12Z,14Z,16S,17R,19R)-16-hydroxy-3,5,7,17-tetramethoxy-8,14-dimethyl-11-oxo-10,23-dioxaspiro[bicyclo[17.3.1]tricosane-4,2'-oxirane]-12,14,20-trien-9-yl]-4-methoxy-3,5,9-trimethyl-6-oxododec-1-en-1-yl]-N-methylformamide
CAS Registry NumberNot Available
SMILES
CO[C@H]([C@H](C)\C=C\N(C)C=O)[C@@H](C)C(=O)CC[C@H](C)[C@H](O)[C@H](C)[C@H]1OC(=O)\C=C/C(/C)=C\[C@H](O)[C@@H](C[C@H]2O[C@@H](CC=C2)C[C@H](OC)[C@@]2(CO2)[C@H](C[C@@H](OC)[C@@H]1C)OC)OC
InChI Identifier
InChI=1S/C46H75NO13/c1-28-16-19-42(51)60-45(33(6)43(52)29(2)17-18-36(49)31(4)44(57-12)30(3)20-21-47(7)27-48)32(5)38(53-8)25-41(56-11)46(26-58-46)40(55-10)24-35-15-13-14-34(59-35)23-39(54-9)37(50)22-28/h13-14,16,19-22,27,29-35,37-41,43-45,50,52H,15,17-18,23-26H2,1-12H3/b19-16-,21-20+,28-22-/t29-,30+,31-,32-,33-,34-,35-,37-,38+,39+,40-,41-,43-,44+,45-,46-/m0/s1
InChI KeyFTGOWEQDZZMPNJ-GPZZLRTCSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
ScytonemaNPAtlas
Chemical Taxonomy
Description Belongs to the class of organic compounds known as diterpene lactones. These are diterpenoids containing a lactone moiety.
KingdomOrganic compounds  
Super ClassLipids and lipid-like molecules  
ClassPrenol lipids  
Sub ClassTerpene lactones  
Direct ParentDiterpene lactones  
Alternative Parents
Substituents
  • Diterpene lactone
    • 

  • Diterpenoid
    • 

  • Macrolide
    • 

  • Pyran
    • 

  • Tertiary carboxylic acid amide
    • 

  • Enoate ester
    • 

  • Alpha,beta-unsaturated carboxylic ester
    • 

  • Carboxamide group
    • 

  • Carboxylic acid ester
    • 

  • Secondary alcohol
    • 

  • Ketone
    • 

  • Lactone
    • 

  • Oxacycle
    • 

  • Organoheterocyclic compound
    • 

  • Carboxylic acid derivative
    • 

  • Dialkyl ether
    • 

  • Oxirane
    • 

  • Ether
    • 

  • Monocarboxylic acid or derivatives
    • 

  • Organic oxygen compound
    • 

  • Organic nitrogen compound
    • 

  • Carbonyl group
    • 

  • Alcohol
    • 

  • Hydrocarbon derivative
    • 

  • Organooxygen compound
    • 

  • Organic oxide
    • 

  • Organonitrogen compound
    • 

  • Aliphatic heteropolycyclic compound
Molecular FrameworkAliphatic heteropolycyclic compounds
External DescriptorsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP4.03ALOGPS
logP3.86ChemAxon
logS-5.4ALOGPS
pKa (Strongest Acidic)13.74ChemAxon
pKa (Strongest Basic)-3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area172.05 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity231.02 m³·mol⁻¹ChemAxon
Polarizability93.92 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA028862  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID57262392  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound101932534  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Carmeli S, Moore RE, Patterson GM: Tolytoxin and new scytophycins from three species of Scytonema. J Nat Prod. 1990 Nov-Dec;53(6):1533-42. doi: 10.1021/np50072a021. [PubMed:2128517  ]