NP-MRD: Showing NP-Card for Rocheicoside A (NP0014373)

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Record Information

Version

2.0

Created at

2021-01-05 23:33:41 UTC

Updated at

2021-07-15 17:17:07 UTC

NP-MRD ID

NP0014373

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Rocheicoside A

Provided By

NPAtlas

Description

Rocheicoside A is found in Streptomyces and Streptomyces rochei. Rocheicoside A was first documented in 2016 (PMID: 26126744). Based on a literature review very few articles have been published on N-{1-[(2R,5S,6R)-5-{[(2R,3R,4S,5S,6R)-5-(dimethylamino)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]-2-hydroxy-1,4-dihydropyrimidin-4-ylidene}-4-[(4R)-4-(hydroxymethyl)-4-methyl-5-oxoimidazolidin-1-yl]benzamide.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107013D          

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M  END

     RDKit          3D

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  -13.2226    1.2888   -1.9669 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.5981   -0.2469   -0.2975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2606    0.9214   -1.7036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8769    1.0046   -1.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5105   -0.4638    1.3628 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0566   -0.7859    1.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6067   -0.4899   -1.1078 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6416   -3.2764   -0.3869 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7821   -2.7195   -1.8536 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5813   -2.3507   -1.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2587   -1.1007    0.0620 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4457    1.8316   -0.9226 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3659    0.1303   -1.6566 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6474    0.3748    0.1127 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6727    1.5451   -2.5235 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0547    1.3319   -1.8645 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0435   -0.1226   -2.4553 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8707    0.7019    1.9183 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0025   -0.9492    3.2643 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5614    0.6409    2.8701 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2638    1.7021    0.3456 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  1
 19 21  1  0
 21 22  1  0
 19 23  1  0
 23 24  2  0
 15 25  1  0
 25 26  2  0
  8 27  2  0
 27 28  1  0
 28 29  2  0
  4 30  1  0
 30 31  1  0
 31 32  1  0
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 33 34  1  0
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 32  2  1  0
 44 34  1  0
 28  5  1  0
 26 12  1  0
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  1 46  1  0
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  2 49  1  6
  4 50  1  6
  6 51  1  0
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  9 53  1  0
 13 54  1  0
 14 55  1  0
 17 56  1  0
 17 57  1  0
 18 58  1  0
 20 59  1  0
 20 60  1  0
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 40 79  1  0
 40 80  1  0
 41 81  1  0
 41 82  1  0
 41 83  1  0
 42 84  1  1
 43 85  1  0
 44 86  1  1
 45 87  1  0
M  END


  Mrv1652307042107013D          

 87 91  0  0  0  0            999 V2000
    4.4325   -1.5872   -1.3401 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8374   -0.4071   -0.6600 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5673   -0.6704   -0.1487 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9440    0.5816    0.0324 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5287    0.4426    0.1038 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0764    1.5370    0.7511 C   0  0  1  0  0  0  0  0  0  0  0  0
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    9.3465   -0.4208    0.1247 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.6967    0.7705   -0.6108 N   0  0  1  0  0  0  0  0  0  0  0  0
   11.1471    0.7733   -0.8018 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0368    0.8287   -1.9123 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1257   -0.0640    1.5638 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2871   -1.2246    2.3489 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7499    0.4987    1.7681 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7140    1.7882    1.2176 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2498   -1.2346   -2.0132 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
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 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 36 38  1  0  0  0  0
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 39 40  1  0  0  0  0
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 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 32  2  1  0  0  0  0
 44 34  1  0  0  0  0
 28  5  1  0  0  0  0
 26 12  1  0  0  0  0
 23 16  1  0  0  0  0
  1 46  1  0  0  0  0
  1 47  1  0  0  0  0
  1 48  1  0  0  0  0
  2 49  1  6  0  0  0
  4 50  1  6  0  0  0
  6 51  1  0  0  0  0
  7 52  1  0  0  0  0
  9 53  1  0  0  0  0
 13 54  1  0  0  0  0
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 20 59  1  0  0  0  0
 20 60  1  0  0  0  0
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 32 71  1  1  0  0  0
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 36 73  1  6  0  0  0
 37 74  1  0  0  0  0
 37 75  1  0  0  0  0
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 43 85  1  0  0  0  0
 44 86  1  1  0  0  0
 45 87  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0014373

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC([H])([H])[C@]1(N([H])C([H])([H])N(C1=O)C1=C([H])C([H])=C(C([H])=C1[H])C(=O)N([H])C1=NC(=O)N(C([H])=C1[H])[C@]1([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@@]2([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(N(C([H])([H])[H])C([H])([H])[H])[C@]([H])(O[H])[C@@]2([H])O[H])C([H])([H])C1([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H42N6O9/c1-16-20(45-27-25(39)24(38)23(34(4)5)17(2)44-27)10-11-22(43-16)35-13-12-21(33-29(35)42)32-26(40)18-6-8-19(9-7-18)36-15-31-30(3,14-37)28(36)41/h6-9,12-13,16-17,20,22-25,27,31,37-39H,10-11,14-15H2,1-5H3,(H,32,33,40,42)/t16-,17-,20+,22-,23-,24+,25-,27-,30-/m1/s1

> <INCHI_KEY>
BXDVRSOGLZXUTQ-ZHZRTDKSSA-N

> <FORMULA>
C30H42N6O9

> <MOLECULAR_WEIGHT>
630.699

> <EXACT_MASS>
630.301326956

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
87

> <JCHEM_AVERAGE_POLARIZABILITY>
67.59954084327029

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{1-[(2R,5S,6R)-5-{[(2R,3R,4S,5S,6R)-5-(dimethylamino)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]-2-oxo-1,2-dihydropyrimidin-4-yl}-4-[(4R)-4-(hydroxymethyl)-4-methyl-5-oxoimidazolidin-1-yl]benzamide

> <ALOGPS_LOGP>
0.08

> <JCHEM_LOGP>
-0.49779135133333474

> <ALOGPS_LOGS>
-2.83

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.370104777967583

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.751749489147224

> <JCHEM_PKA_STRONGEST_BASIC>
8.226738531144521

> <JCHEM_POLAR_SURFACE_AREA>
185.73

> <JCHEM_REFRACTIVITY>
159.0743

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.38e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{1-[(2R,5S,6R)-5-{[(2R,3R,4S,5S,6R)-5-(dimethylamino)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]-2-oxopyrimidin-4-yl}-4-[(4R)-4-(hydroxymethyl)-4-methyl-5-oxoimidazolidin-1-yl]benzamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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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       4.433  -1.587  -1.340  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.837  -0.407  -0.660  0.00  0.00           C+0
HETATM    3  O   UNK     0       2.567  -0.670  -0.149  0.00  0.00           O+0
HETATM    4  C   UNK     0       1.944   0.582   0.032  0.00  0.00           C+0
HETATM    5  N   UNK     0       0.529   0.443   0.104  0.00  0.00           N+0
HETATM    6  C   UNK     0      -0.177   0.057   1.174  0.00  0.00           C+0
HETATM    7  C   UNK     0      -1.576  -0.084   1.135  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.263   0.171  -0.011  0.00  0.00           C+0
HETATM    9  N   UNK     0      -3.666   0.045  -0.169  0.00  0.00           N+0
HETATM   10  C   UNK     0      -4.576  -0.367   0.792  0.00  0.00           C+0
HETATM   11  O   UNK     0      -4.277  -0.697   1.948  0.00  0.00           O+0
HETATM   12  C   UNK     0      -6.014  -0.429   0.452  0.00  0.00           C+0
HETATM   13  C   UNK     0      -6.872  -1.245   1.134  0.00  0.00           C+0
HETATM   14  C   UNK     0      -8.222  -1.279   0.795  0.00  0.00           C+0
HETATM   15  C   UNK     0      -8.730  -0.509  -0.218  0.00  0.00           C+0
HETATM   16  N   UNK     0     -10.101  -0.503  -0.568  0.00  0.00           N+0
HETATM   17  C   UNK     0     -10.984  -1.595  -0.843  0.00  0.00           C+0
HETATM   18  N   UNK     0     -12.347  -1.117  -0.655  0.00  0.00           N+0
HETATM   19  C   UNK     0     -12.281   0.263  -0.299  0.00  0.00           C+0
HETATM   20  C   UNK     0     -12.287   0.358   1.236  0.00  0.00           C+0
HETATM   21  C   UNK     0     -13.353   1.134  -0.891  0.00  0.00           C+0
HETATM   22  O   UNK     0     -14.615   0.719  -0.507  0.00  0.00           O+0
HETATM   23  C   UNK     0     -10.927   0.679  -0.718  0.00  0.00           C+0
HETATM   24  O   UNK     0     -10.551   1.794  -1.119  0.00  0.00           O+0
HETATM   25  C   UNK     0      -7.865   0.310  -0.903  0.00  0.00           C+0
HETATM   26  C   UNK     0      -6.507   0.356  -0.575  0.00  0.00           C+0
HETATM   27  N   UNK     0      -1.507   0.566  -1.090  0.00  0.00           N+0
HETATM   28  C   UNK     0      -0.183   0.692  -1.024  0.00  0.00           C+0
HETATM   29  O   UNK     0       0.426   1.060  -2.070  0.00  0.00           O+0
HETATM   30  C   UNK     0       2.605   1.312   1.142  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.076   1.537   0.751  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.651   0.146   0.469  0.00  0.00           C+0
HETATM   33  O   UNK     0       5.996   0.254   0.154  0.00  0.00           O+0
HETATM   34  C   UNK     0       6.727  -0.401   1.148  0.00  0.00           C+0
HETATM   35  O   UNK     0       7.274  -1.559   0.572  0.00  0.00           O+0
HETATM   36  C   UNK     0       8.153  -1.157  -0.424  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.579  -2.435  -1.142  0.00  0.00           C+0
HETATM   38  C   UNK     0       9.347  -0.421   0.125  0.00  0.00           C+0
HETATM   39  N   UNK     0       9.697   0.771  -0.611  0.00  0.00           N+0
HETATM   40  C   UNK     0      11.147   0.773  -0.802  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.037   0.829  -1.912  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.126  -0.064   1.564  0.00  0.00           C+0
HETATM   43  O   UNK     0       9.287  -1.225   2.349  0.00  0.00           O+0
HETATM   44  C   UNK     0       7.750   0.499   1.768  0.00  0.00           C+0
HETATM   45  O   UNK     0       7.714   1.788   1.218  0.00  0.00           O+0
HETATM   46  H   UNK     0       5.250  -1.235  -2.013  0.00  0.00           H+0
HETATM   47  H   UNK     0       3.671  -2.121  -1.958  0.00  0.00           H+0
HETATM   48  H   UNK     0       4.838  -2.301  -0.615  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.685   0.378  -1.466  0.00  0.00           H+0
HETATM   50  H   UNK     0       2.212   1.144  -0.913  0.00  0.00           H+0
HETATM   51  H   UNK     0       0.375  -0.145   2.095  0.00  0.00           H+0
HETATM   52  H   UNK     0      -2.075  -0.400   2.043  0.00  0.00           H+0
HETATM   53  H   UNK     0      -4.082   0.297  -1.127  0.00  0.00           H+0
HETATM   54  H   UNK     0      -6.449  -1.854   1.939  0.00  0.00           H+0
HETATM   55  H   UNK     0      -8.870  -1.933   1.359  0.00  0.00           H+0
HETATM   56  H   UNK     0     -10.759  -2.528  -0.324  0.00  0.00           H+0
HETATM   57  H   UNK     0     -10.928  -1.834  -1.949  0.00  0.00           H+0
HETATM   58  H   UNK     0     -12.787  -1.709   0.085  0.00  0.00           H+0
HETATM   59  H   UNK     0     -11.620  -0.468   1.581  0.00  0.00           H+0
HETATM   60  H   UNK     0     -13.294   0.277   1.638  0.00  0.00           H+0
HETATM   61  H   UNK     0     -11.749   1.297   1.459  0.00  0.00           H+0
HETATM   62  H   UNK     0     -13.218   2.151  -0.404  0.00  0.00           H+0
HETATM   63  H   UNK     0     -13.223   1.289  -1.967  0.00  0.00           H+0
HETATM   64  H   UNK     0     -14.598  -0.247  -0.298  0.00  0.00           H+0
HETATM   65  H   UNK     0      -8.261   0.921  -1.704  0.00  0.00           H+0
HETATM   66  H   UNK     0      -5.877   1.005  -1.127  0.00  0.00           H+0
HETATM   67  H   UNK     0       2.536   0.830   2.132  0.00  0.00           H+0
HETATM   68  H   UNK     0       2.189   2.363   1.196  0.00  0.00           H+0
HETATM   69  H   UNK     0       4.080   2.086  -0.187  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.569   2.024   1.608  0.00  0.00           H+0
HETATM   71  H   UNK     0       4.511  -0.464   1.363  0.00  0.00           H+0
HETATM   72  H   UNK     0       6.057  -0.786   1.953  0.00  0.00           H+0
HETATM   73  H   UNK     0       7.607  -0.490  -1.108  0.00  0.00           H+0
HETATM   74  H   UNK     0       8.642  -3.276  -0.387  0.00  0.00           H+0
HETATM   75  H   UNK     0       7.782  -2.720  -1.854  0.00  0.00           H+0
HETATM   76  H   UNK     0       9.581  -2.351  -1.565  0.00  0.00           H+0
HETATM   77  H   UNK     0      10.259  -1.101   0.062  0.00  0.00           H+0
HETATM   78  H   UNK     0      11.446   1.832  -0.923  0.00  0.00           H+0
HETATM   79  H   UNK     0      11.366   0.130  -1.657  0.00  0.00           H+0
HETATM   80  H   UNK     0      11.647   0.375   0.113  0.00  0.00           H+0
HETATM   81  H   UNK     0       9.673   1.545  -2.523  0.00  0.00           H+0
HETATM   82  H   UNK     0       8.055   1.332  -1.865  0.00  0.00           H+0
HETATM   83  H   UNK     0       9.043  -0.123  -2.455  0.00  0.00           H+0
HETATM   84  H   UNK     0       9.871   0.702   1.918  0.00  0.00           H+0
HETATM   85  H   UNK     0       9.002  -0.949   3.264  0.00  0.00           H+0
HETATM   86  H   UNK     0       7.561   0.641   2.870  0.00  0.00           H+0
HETATM   87  H   UNK     0       7.264   1.702   0.346  0.00  0.00           H+0
CONECT    1    2   46   47   48                                             
CONECT    2    1    3   32   49                                             
CONECT    3    2    4                                                       
CONECT    4    3    5   30   50                                             
CONECT    5    4    6   28                                                  
CONECT    6    5    7   51                                                  
CONECT    7    6    8   52                                                  
CONECT    8    7    9   27                                                  
CONECT    9    8   10   53                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   26                                                  
CONECT   13   12   14   54                                                  
CONECT   14   13   15   55                                                  
CONECT   15   14   16   25                                                  
CONECT   16   15   17   23                                                  
CONECT   17   16   18   56   57                                             
CONECT   18   17   19   58                                                  
CONECT   19   18   20   21   23                                             
CONECT   20   19   59   60   61                                             
CONECT   21   19   22   62   63                                             
CONECT   22   21   64                                                       
CONECT   23   19   24   16                                                  
CONECT   24   23                                                            
CONECT   25   15   26   65                                                  
CONECT   26   25   12   66                                                  
CONECT   27    8   28                                                       
CONECT   28   27   29    5                                                  
CONECT   29   28                                                            
CONECT   30    4   31   67   68                                             
CONECT   31   30   32   69   70                                             
CONECT   32   31   33    2   71                                             
CONECT   33   32   34                                                       
CONECT   34   33   35   44   72                                             
CONECT   35   34   36                                                       
CONECT   36   35   37   38   73                                             
CONECT   37   36   74   75   76                                             
CONECT   38   36   39   42   77                                             
CONECT   39   38   40   41                                                  
CONECT   40   39   78   79   80                                             
CONECT   41   39   81   82   83                                             
CONECT   42   38   43   44   84                                             
CONECT   43   42   85                                                       
CONECT   44   42   45   34   86                                             
CONECT   45   44   87                                                       
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    1                                                            
CONECT   49    2                                                            
CONECT   50    4                                                            
CONECT   51    6                                                            
CONECT   52    7                                                            
CONECT   53    9                                                            
CONECT   54   13                                                            
CONECT   55   14                                                            
CONECT   56   17                                                            
CONECT   57   17                                                            
CONECT   58   18                                                            
CONECT   59   20                                                            
CONECT   60   20                                                            
CONECT   61   20                                                            
CONECT   62   21                                                            
CONECT   63   21                                                            
CONECT   64   22                                                            
CONECT   65   25                                                            
CONECT   66   26                                                            
CONECT   67   30                                                            
CONECT   68   30                                                            
CONECT   69   31                                                            
CONECT   70   31                                                            
CONECT   71   32                                                            
CONECT   72   34                                                            
CONECT   73   36                                                            
CONECT   74   37                                                            
CONECT   75   37                                                            
CONECT   76   37                                                            
CONECT   77   38                                                            
CONECT   78   40                                                            
CONECT   79   40                                                            
CONECT   80   40                                                            
CONECT   81   41                                                            
CONECT   82   41                                                            
CONECT   83   41                                                            
CONECT   84   42                                                            
CONECT   85   43                                                            
CONECT   86   44                                                            
CONECT   87   45                                                            
MASTER        0    0    0    0    0    0    0    0   87    0  182    0
END

RDKit          3D

87 91  0  0  0  0  0  0  0  0999 V2000
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 45 87  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
N-((4Z)-1-((2R,5S,6R)-5-((4,6-Dideoxy-4-(dimethylamino)-alpha-D-glucopyranosyl)oxy)-6-methyltetrahydro-2H-pyran-2-yl)-2-hydroxy-4(1H)-pyrimidinylidene)-4-((4S)-4-(hydroxymethyl)-4-methyl-5-oxo-1-imida zolidinyl)benzamide	MeSH
Streptcytosine a	MeSH

Chemical Formula

C₃₀H₄₂N₆O₉

Average Mass

630.6990 Da

Monoisotopic Mass

630.30133 Da

IUPAC Name

N-{1-[(2R,5S,6R)-5-{[(2R,3R,4S,5S,6R)-5-(dimethylamino)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]-2-oxo-1,2-dihydropyrimidin-4-yl}-4-[(4R)-4-(hydroxymethyl)-4-methyl-5-oxoimidazolidin-1-yl]benzamide

Traditional Name

N-{1-[(2R,5S,6R)-5-{[(2R,3R,4S,5S,6R)-5-(dimethylamino)-3,4-dihydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]-2-oxopyrimidin-4-yl}-4-[(4R)-4-(hydroxymethyl)-4-methyl-5-oxoimidazolidin-1-yl]benzamide

CAS Registry Number

Not Available

SMILES

C[C@H]1O[C@H](CC[C@@H]1O[C@H]1O[C@H](C)[C@H]([C@H](O)[C@H]1O)N(C)C)N1C=CC(NC(=O)C2=CC=C(C=C2)N2CN[C@](C)(CO)C2=O)=NC1=O

InChI Identifier

InChI=1S/C30H42N6O9/c1-16-20(45-27-25(39)24(38)23(34(4)5)17(2)44-27)10-11-22(43-16)35-13-12-21(33-29(35)42)32-26(40)18-6-8-19(9-7-18)36-15-31-30(3,14-37)28(36)41/h6-9,12-13,16-17,20,22-25,27,31,37-39H,10-11,14-15H2,1-5H3,(H,32,33,40,42)/t16-,17-,20+,22-,23-,24+,25-,27-,30-/m1/s1

InChI Key

BXDVRSOGLZXUTQ-ZHZRTDKSSA-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	26126744
Streptomyces rochei	LOTUS Database	35616633

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	0.08	ALOGPS
logP	-0.5	ChemAxon
logS	-2.8	ALOGPS
pKa (Strongest Acidic)	10.75	ChemAxon
pKa (Strongest Basic)	8.23	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	185.73 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	159.07 m³·mol⁻¹	ChemAxon
Polarizability	67.6 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA021464

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78438754

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

132558568

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Aksoy SC, Uzel A, Bedir E: Cytosine-type nucleosides from marine-derived Streptomyces rochei 06CM016. J Antibiot (Tokyo). 2016 Jan;69(1):51-6. doi: 10.1038/ja.2015.72. Epub 2015 Jul 1. [PubMed:26126744 ]

Showing NP-Card for Rocheicoside A (NP0014373)

MOL for NP0014373 (Rocheicoside A)

3D MOL for NP0014373 (Rocheicoside A)

3D SDF for NP0014373 (Rocheicoside A)

3D-SDF for NP0014373 (Rocheicoside A)

PDB for NP0014373 (Rocheicoside A)

3D PDB for NP0014373 (Rocheicoside A)

SMILES for NP0014373 (Rocheicoside A)

INCHI for NP0014373 (Rocheicoside A)

Structure for NP0014373 (Rocheicoside A)

3D Structure for NP0014373 (Rocheicoside A)