NP-MRD: Showing NP-Card for Epothilone C2 (NP0003744)

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Record Information

Version

1.0

Created at

2020-12-09 00:54:33 UTC

Updated at

2021-07-15 16:47:16 UTC

NP-MRD ID

NP0003744

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Epothilone C2

Provided By

NPAtlas

Description

Epothilone C2 is found in Sorangium cellulosum. It was first documented in 2001 (PMID: 11473410). Based on a literature review very few articles have been published on (4S,5S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,7,9-trimethyl-16-[(1E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione (PMID: 26158758).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242117493D          

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M  END

     RDKit          3D

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M  END


  Mrv1652306242117493D          

 69 70  0  0  0  0            999 V2000
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    0.1614    2.2684    0.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  2  0  0  0  0
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  4  5  2  0  0  0  0
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  9  4  1  0  0  0  0
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  1 33  1  0  0  0  0
  1 34  1  0  0  0  0
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  3 36  1  0  0  0  0
  5 37  1  0  0  0  0
  8 38  1  0  0  0  0
  8 39  1  0  0  0  0
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 29 68  1  0  0  0  0
 29 69  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0003744

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@@]1([H])C([H])([H])C(=O)O[C@]([H])(C(=C(/[H])C2=C([H])SC(=N2)C([H])([H])[H])\C([H])([H])[H])C([H])([H])\C([H])=C([H])/C([H])([H])C([H])([H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(C(=O)[C@@]1([H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C25H37NO5S/c1-15-10-8-6-7-9-11-22(16(2)12-20-14-32-19(5)26-20)31-23(28)13-21(27)17(3)25(30)18(4)24(15)29/h7,9,12,14-15,17-18,21-22,24,27,29H,6,8,10-11,13H2,1-5H3/b9-7-,16-12+/t15-,17-,18+,21-,22-,24-/m0/s1

> <INCHI_KEY>
GGEZPMGQYPDHAV-PPIKOIBXSA-N

> <FORMULA>
C25H37NO5S

> <MOLECULAR_WEIGHT>
463.63

> <EXACT_MASS>
463.239244469

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
69

> <JCHEM_AVERAGE_POLARIZABILITY>
52.02208305829177

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4S,5S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,7,9-trimethyl-16-[(1E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione

> <ALOGPS_LOGP>
4.27

> <JCHEM_LOGP>
4.296933698999998

> <ALOGPS_LOGS>
-5.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.828226244645531

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.2034704548666

> <JCHEM_PKA_STRONGEST_BASIC>
2.7263000480277997

> <JCHEM_POLAR_SURFACE_AREA>
96.72000000000001

> <JCHEM_REFRACTIVITY>
127.2601

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.87e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4S,5S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,7,9-trimethyl-16-[(1E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 69 70  0  0  0  0  0  0  0  0999 V2000
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  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
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  7  8  1  0
  7  9  2  0
  2 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
 23 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
  9  4  1  0
 32 10  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  5 37  1  0
  8 38  1  0
  8 39  1  0
  8 40  1  0
 10 41  1  1
 11 42  1  0
 11 43  1  0
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 15 48  1  0
 15 49  1  0
 16 50  1  0
 16 51  1  0
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 18 54  1  0
 18 55  1  0
 19 56  1  1
 20 57  1  0
 21 58  1  6
 22 59  1  0
 22 60  1  0
 22 61  1  0
 25 62  1  6
 26 63  1  0
 26 64  1  0
 26 65  1  0
 27 66  1  6
 28 67  1  0
 29 68  1  0
 29 69  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       4.375  -0.039   1.286  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.699   0.124  -0.019  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.436   0.225  -1.111  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.933   0.178  -1.037  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.644  -0.475  -2.019  0.00  0.00           C+0
HETATM    6  S   UNK     0       8.252  -0.240  -1.494  0.00  0.00           S+0
HETATM    7  C   UNK     0       7.932   0.660  -0.080  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.902   1.236   0.928  0.00  0.00           C+0
HETATM    9  N   UNK     0       6.612   0.734  -0.082  0.00  0.00           N+0
HETATM   10  C   UNK     0       2.213   0.175  -0.058  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.658  -1.104   0.503  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.017  -1.858  -0.612  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.071  -2.769  -0.418  0.00  0.00           C+0
HETATM   14  C   UNK     0      -0.435  -3.116   0.927  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.959  -2.933   0.942  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.273  -1.468   0.936  0.00  0.00           C+0
HETATM   17  C   UNK     0      -3.653  -1.118   1.394  0.00  0.00           C+0
HETATM   18  C   UNK     0      -4.301  -2.221   2.204  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.538  -0.752   0.233  0.00  0.00           C+0
HETATM   20  O   UNK     0      -4.192  -1.489  -0.901  0.00  0.00           O+0
HETATM   21  C   UNK     0      -4.576   0.732  -0.026  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.355   1.401   1.112  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.248   1.359  -0.137  0.00  0.00           C+0
HETATM   24  O   UNK     0      -2.610   1.548   0.882  0.00  0.00           O+0
HETATM   25  C   UNK     0      -2.679   1.761  -1.436  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.666   2.580  -2.247  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.383   2.507  -1.295  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.613   3.680  -0.550  0.00  0.00           O+0
HETATM   29  C   UNK     0      -0.307   1.662  -0.700  0.00  0.00           C+0
HETATM   30  C   UNK     0       0.713   1.241  -1.692  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.638   1.688  -2.861  0.00  0.00           O+0
HETATM   32  O   UNK     0       1.744   0.376  -1.383  0.00  0.00           O+0
HETATM   33  H   UNK     0       4.769   0.964   1.601  0.00  0.00           H+0
HETATM   34  H   UNK     0       3.708  -0.480   2.065  0.00  0.00           H+0
HETATM   35  H   UNK     0       5.254  -0.723   1.241  0.00  0.00           H+0
HETATM   36  H   UNK     0       3.941   0.342  -2.048  0.00  0.00           H+0
HETATM   37  H   UNK     0       6.234  -1.001  -2.901  0.00  0.00           H+0
HETATM   38  H   UNK     0       9.924   0.967   0.568  0.00  0.00           H+0
HETATM   39  H   UNK     0       8.762   2.311   1.044  0.00  0.00           H+0
HETATM   40  H   UNK     0       8.663   0.737   1.888  0.00  0.00           H+0
HETATM   41  H   UNK     0       1.843   1.016   0.594  0.00  0.00           H+0
HETATM   42  H   UNK     0       2.443  -1.712   0.997  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.927  -0.854   1.292  0.00  0.00           H+0
HETATM   44  H   UNK     0       1.331  -1.665  -1.630  0.00  0.00           H+0
HETATM   45  H   UNK     0      -0.368  -3.295  -1.258  0.00  0.00           H+0
HETATM   46  H   UNK     0       0.039  -2.595   1.760  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.279  -4.217   1.143  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.365  -3.401   0.003  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.399  -3.495   1.783  0.00  0.00           H+0
HETATM   50  H   UNK     0      -2.180  -1.125  -0.135  0.00  0.00           H+0
HETATM   51  H   UNK     0      -1.482  -0.906   1.489  0.00  0.00           H+0
HETATM   52  H   UNK     0      -3.554  -0.249   2.096  0.00  0.00           H+0
HETATM   53  H   UNK     0      -5.227  -1.758   2.656  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.656  -2.509   3.046  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.664  -3.059   1.585  0.00  0.00           H+0
HETATM   56  H   UNK     0      -5.577  -1.052   0.518  0.00  0.00           H+0
HETATM   57  H   UNK     0      -4.063  -0.953  -1.707  0.00  0.00           H+0
HETATM   58  H   UNK     0      -5.155   0.862  -0.982  0.00  0.00           H+0
HETATM   59  H   UNK     0      -6.059   0.702   1.599  0.00  0.00           H+0
HETATM   60  H   UNK     0      -4.595   1.814   1.834  0.00  0.00           H+0
HETATM   61  H   UNK     0      -5.854   2.282   0.661  0.00  0.00           H+0
HETATM   62  H   UNK     0      -2.499   0.832  -2.036  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.455   1.906  -2.634  0.00  0.00           H+0
HETATM   64  H   UNK     0      -4.174   3.347  -1.624  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.136   3.036  -3.094  0.00  0.00           H+0
HETATM   66  H   UNK     0      -1.084   2.869  -2.320  0.00  0.00           H+0
HETATM   67  H   UNK     0      -2.532   3.761  -0.241  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.695   0.750  -0.172  0.00  0.00           H+0
HETATM   69  H   UNK     0       0.161   2.268   0.129  0.00  0.00           H+0
CONECT    1    2   33   34   35                                             
CONECT    2    1    3   10                                                  
CONECT    3    2    4   36                                                  
CONECT    4    3    5    9                                                  
CONECT    5    4    6   37                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7   38   39   40                                             
CONECT    9    7    4                                                       
CONECT   10    2   11   32   41                                             
CONECT   11   10   12   42   43                                             
CONECT   12   11   13   44                                                  
CONECT   13   12   14   45                                                  
CONECT   14   13   15   46   47                                             
CONECT   15   14   16   48   49                                             
CONECT   16   15   17   50   51                                             
CONECT   17   16   18   19   52                                             
CONECT   18   17   53   54   55                                             
CONECT   19   17   20   21   56                                             
CONECT   20   19   57                                                       
CONECT   21   19   22   23   58                                             
CONECT   22   21   59   60   61                                             
CONECT   23   21   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   27   62                                             
CONECT   26   25   63   64   65                                             
CONECT   27   25   28   29   66                                             
CONECT   28   27   67                                                       
CONECT   29   27   30   68   69                                             
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   10                                                       
CONECT   33    1                                                            
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    3                                                            
CONECT   37    5                                                            
CONECT   38    8                                                            
CONECT   39    8                                                            
CONECT   40    8                                                            
CONECT   41   10                                                            
CONECT   42   11                                                            
CONECT   43   11                                                            
CONECT   44   12                                                            
CONECT   45   13                                                            
CONECT   46   14                                                            
CONECT   47   14                                                            
CONECT   48   15                                                            
CONECT   49   15                                                            
CONECT   50   16                                                            
CONECT   51   16                                                            
CONECT   52   17                                                            
CONECT   53   18                                                            
CONECT   54   18                                                            
CONECT   55   18                                                            
CONECT   56   19                                                            
CONECT   57   20                                                            
CONECT   58   21                                                            
CONECT   59   22                                                            
CONECT   60   22                                                            
CONECT   61   22                                                            
CONECT   62   25                                                            
CONECT   63   26                                                            
CONECT   64   26                                                            
CONECT   65   26                                                            
CONECT   66   27                                                            
CONECT   67   28                                                            
CONECT   68   29                                                            
CONECT   69   29                                                            
MASTER        0    0    0    0    0    0    0    0   69    0  140    0
END

RDKit          3D

69 70  0  0  0  0  0  0  0  0999 V2000
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    6.6124    0.7336   -0.0821 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2130    0.1747   -0.0577 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6577   -1.1037    0.5032 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0174   -1.8583   -0.6118 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0709   -2.7687   -0.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4349   -3.1164    0.9274 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9593   -2.9326    0.9417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2735   -1.4676    0.9358 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.3548    1.4006    1.1124 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.7621    2.3113    1.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8435    1.0162    0.5942 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9273   -0.8538    1.2915 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3310   -1.6653   -1.6298 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5535   -0.2485    2.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.4993    0.8317   -2.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4550    1.9055   -2.6336 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1742    3.3466   -1.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1364    3.0364   -3.0936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0843    2.8692   -2.3204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5321    3.7610   -0.2413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6950    0.7496   -0.1723 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1614    2.2684    0.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  2 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 17 19  1  0
 19 20  1  0
 19 21  1  0
 21 22  1  0
 21 23  1  0
 23 24  2  0
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 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  2  0
 30 32  1  0
  9  4  1  0
 32 10  1  0
  1 33  1  0
  1 34  1  0
  1 35  1  0
  3 36  1  0
  5 37  1  0
  8 38  1  0
  8 39  1  0
  8 40  1  0
 10 41  1  1
 11 42  1  0
 11 43  1  0
 12 44  1  0
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 14 46  1  0
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 15 48  1  0
 15 49  1  0
 16 50  1  0
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 17 52  1  1
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 19 56  1  1
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 21 58  1  6
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 22 60  1  0
 22 61  1  0
 25 62  1  6
 26 63  1  0
 26 64  1  0
 26 65  1  0
 27 66  1  6
 28 67  1  0
 29 68  1  0
 29 69  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₅H₃₇NO₅S

Average Mass

463.6300 Da

Monoisotopic Mass

463.23924 Da

IUPAC Name

(4S,5S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,7,9-trimethyl-16-[(1E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione

Traditional Name

(4S,5S,7R,8S,9S,13Z,16S)-4,8-dihydroxy-5,7,9-trimethyl-16-[(1E)-1-(2-methyl-1,3-thiazol-4-yl)prop-1-en-2-yl]-1-oxacyclohexadec-13-ene-2,6-dione

CAS Registry Number

Not Available

SMILES

C[C@H]1CCC\C=C/C[C@H](OC(=O)C[C@H](O)[C@H](C)C(=O)[C@H](C)[C@H]1O)C(\C)=C\C1=CSC(C)=N1

InChI Identifier

InChI=1S/C25H37NO5S/c1-15-10-8-6-7-9-11-22(16(2)12-20-14-32-19(5)26-20)31-23(28)13-21(27)17(3)25(30)18(4)24(15)29/h7,9,12,14-15,17-18,21-22,24,27,29H,6,8,10-11,13H2,1-5H3/b9-7-,16-12+/t15-,17-,18+,21-,22-,24-/m0/s1

InChI Key

GGEZPMGQYPDHAV-PPIKOIBXSA-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
Sorangium cellulosum	NPAtlas	11473410

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	4.27	ALOGPS
logP	4.3	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	14.2	ChemAxon
pKa (Strongest Basic)	2.73	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	96.72 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	127.26 m³·mol⁻¹	ChemAxon
Polarizability	52.02 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA010501

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8087901

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

9912250

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Hardt IH, Steinmetz H, Gerth K, Sasse F, Reichenbach H, Hofle G: New natural epothilones from Sorangium cellulosum, strains So ce90/B2 and So ce90/D13: isolation, structure elucidation, and SAR studies. J Nat Prod. 2001 Jul;64(7):847-56. doi: 10.1021/np000629f. [PubMed:11473410 ]
Burrell RC, Turley WA, Bonacorsi SJ Jr: Synthesis of stable isotope-labeled epothilone D using a degradation-reconstruction approach. J Labelled Comp Radiopharm. 2015 Jul;58(9):361-9. doi: 10.1002/jlcr.3312. Epub 2015 Jul 8. [PubMed:26158758 ]

Showing NP-Card for Epothilone C2 (NP0003744)

MOL for NP0003744 (Epothilone C2)

3D MOL for NP0003744 (Epothilone C2)

3D SDF for NP0003744 (Epothilone C2)

3D-SDF for NP0003744 (Epothilone C2)

PDB for NP0003744 (Epothilone C2)

3D PDB for NP0003744 (Epothilone C2)

SMILES for NP0003744 (Epothilone C2)

INCHI for NP0003744 (Epothilone C2)

Structure for NP0003744 (Epothilone C2)

3D Structure for NP0003744 (Epothilone C2)