NP-MRD: Showing NP-Card for Urdamycin N1 (NP0018195)

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Record Information

Version

2.0

Created at

2021-01-06 02:48:05 UTC

Updated at

2021-07-15 17:27:33 UTC

NP-MRD ID

NP0018195

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Urdamycin N1

Provided By

NPAtlas

Description

Urdamycin N1 is found in Streptomyces and Streptomyces diastaticus. Based on a literature review very few articles have been published on Urdamycin N1.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107393D          

 98104  0  0  0  0            999 V2000
   10.3032   -2.4031   -2.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3055   -1.3922   -1.5403 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2866    0.0838    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6571    1.6610    1.4282 C   0  0  1  0  0  0  0  0  0  0  0  0
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   11.7043    2.5656    1.1423 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

 98104  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652307042107393D          

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  1 54  1  0  0  0  0
  1 55  1  0  0  0  0
  4 56  1  0  0  0  0
  9 57  1  0  0  0  0
  9 58  1  0  0  0  0
 11 59  1  0  0  0  0
 11 60  1  0  0  0  0
 11 61  1  0  0  0  0
 12 62  1  0  0  0  0
 13 63  1  0  0  0  0
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 19 65  1  0  0  0  0
 20 66  1  0  0  0  0
 22 67  1  6  0  0  0
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 24 70  1  1  0  0  0
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 28 74  1  0  0  0  0
 28 75  1  0  0  0  0
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 32 79  1  0  0  0  0
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 36 83  1  0  0  0  0
 37 84  1  1  0  0  0
 38 85  1  0  0  0  0
 38 86  1  0  0  0  0
 38 87  1  0  0  0  0
 40 88  1  6  0  0  0
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 43 92  1  6  0  0  0
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 46 95  1  0  0  0  0
 46 96  1  0  0  0  0
 46 97  1  0  0  0  0
 49 98  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0018195

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=O)C3=C(C(=O)C2=C([H])C([H])=C1[C@]1([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[C@]2([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]4([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])C4([H])[H])C([H])([H])C2([H])[H])C1([H])[H])C1=C(C(OC([H])([H])[H])=C3[H])C([H])([H])[C@](O[H])(C([H])([H])[H])C([H])([H])C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C38H46O14/c1-15-24(51-29-11-22(39)33(41)16(2)50-29)8-9-28(49-15)52-27-12-26(48-17(3)34(27)42)18-6-7-19-32(35(18)43)37(45)20-10-25(47-5)21-13-38(4,46)14-23(40)30(21)31(20)36(19)44/h6-7,10,15-17,22,24,26-29,33-34,39,41-43,46H,8-9,11-14H2,1-5H3/t15-,16+,17+,22+,24-,26+,27+,28-,29-,33+,34+,38+/m0/s1

> <INCHI_KEY>
QYJHREXXQDRGOH-XYKBRBRASA-N

> <FORMULA>
C38H46O14

> <MOLECULAR_WEIGHT>
726.772

> <EXACT_MASS>
726.288756161

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
77.86768924634674

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R)-9-[(2R,4R,5R,6R)-4-{[(2S,5S,6S)-5-{[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]-3,8-dihydroxy-5-methoxy-3-methyl-1,2,3,4,7,12-hexahydrotetraphene-1,7,12-trione

> <ALOGPS_LOGP>
2.16

> <JCHEM_LOGP>
2.5070752166666668

> <ALOGPS_LOGS>
-3.70

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.845449837134094

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.393093163196973

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9582875885895277

> <JCHEM_POLAR_SURFACE_AREA>
207.73999999999995

> <JCHEM_REFRACTIVITY>
182.41890000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.46e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R)-9-[(2R,4R,5R,6R)-4-{[(2S,5S,6S)-5-{[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]-3,8-dihydroxy-5-methoxy-3-methyl-2,4-dihydrotetraphene-1,7,12-trione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 98104  0  0  0  0  0  0  0  0999 V2000
   10.3032   -2.4031   -2.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3055   -1.3922   -1.5403 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9075   -1.3723   -1.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7601   -0.8924   -0.6972 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8602    0.1218    0.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1139    0.5810    0.6066 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2866    0.0838    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6070    0.6378    0.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6571    1.6610    1.4282 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9986    1.0915    2.7989 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7043    2.5656    1.1423 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3911    2.5201    1.5300 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2702    1.5565    1.6770 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
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 18 19  2  0
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 21 48  1  0
 48 49  1  0
 48 50  2  0
 50 51  1  0
 51 52  2  0
  8  3  1  0
 50 18  1  0
 51  5  1  0
 14  7  1  0
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 42 26  1  0
 39 31  1  0
  1 53  1  0
  1 54  1  0
  1 55  1  0
  4 56  1  0
  9 57  1  0
  9 58  1  0
 11 59  1  0
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 13 64  1  0
 19 65  1  0
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 22 67  1  6
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 24 70  1  1
 26 71  1  1
 27 72  1  0
 27 73  1  0
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 28 75  1  0
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 38 87  1  0
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 41 90  1  0
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 43 92  1  6
 44 93  1  0
 45 94  1  6
 46 95  1  0
 46 96  1  0
 46 97  1  0
 49 98  1  0
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      10.303  -2.403  -2.525  0.00  0.00           C+0
HETATM    2  O   UNK     0      10.306  -1.392  -1.540  0.00  0.00           O+0
HETATM    3  C   UNK     0       9.150  -0.905  -0.948  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.907  -1.372  -1.278  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.760  -0.892  -0.697  0.00  0.00           C+0
HETATM    6  C   UNK     0       6.860   0.122   0.280  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.114   0.581   0.607  0.00  0.00           C+0
HETATM    8  C   UNK     0       9.287   0.084   0.002  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.607   0.638   0.371  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.657   1.661   1.428  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.999   1.091   2.799  0.00  0.00           C+0
HETATM   12  O   UNK     0      11.704   2.566   1.142  0.00  0.00           O+0
HETATM   13  C   UNK     0       9.391   2.520   1.530  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.270   1.557   1.677  0.00  0.00           C+0
HETATM   15  O   UNK     0       7.524   1.575   2.644  0.00  0.00           O+0
HETATM   16  C   UNK     0       5.677   0.661   0.897  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.666   1.545   1.739  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.364   0.136   0.500  0.00  0.00           C+0
HETATM   19  C   UNK     0       3.207   0.642   1.091  0.00  0.00           C+0
HETATM   20  C   UNK     0       1.955   0.177   0.752  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.827  -0.798  -0.178  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.514  -1.327  -0.570  0.00  0.00           C+0
HETATM   23  C   UNK     0      -0.609  -0.661   0.182  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.890  -1.397  -0.143  0.00  0.00           C+0
HETATM   25  O   UNK     0      -2.983  -0.578  -0.286  0.00  0.00           O+0
HETATM   26  C   UNK     0      -3.993  -0.902   0.591  0.00  0.00           C+0
HETATM   27  C   UNK     0      -4.396   0.241   1.479  0.00  0.00           C+0
HETATM   28  C   UNK     0      -5.008   1.379   0.697  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.085   0.889  -0.254  0.00  0.00           C+0
HETATM   30  O   UNK     0      -7.301   0.725   0.407  0.00  0.00           O+0
HETATM   31  C   UNK     0      -8.299   1.577  -0.061  0.00  0.00           C+0
HETATM   32  C   UNK     0      -9.487   0.897  -0.637  0.00  0.00           C+0
HETATM   33  C   UNK     0     -10.548   0.541   0.378  0.00  0.00           C+0
HETATM   34  O   UNK     0     -10.267  -0.677   1.007  0.00  0.00           O+0
HETATM   35  C   UNK     0     -10.772   1.652   1.349  0.00  0.00           C+0
HETATM   36  O   UNK     0     -11.309   2.736   0.624  0.00  0.00           O+0
HETATM   37  C   UNK     0      -9.440   2.107   1.891  0.00  0.00           C+0
HETATM   38  C   UNK     0      -8.810   1.103   2.812  0.00  0.00           C+0
HETATM   39  O   UNK     0      -8.624   2.549   0.885  0.00  0.00           O+0
HETATM   40  C   UNK     0      -5.603  -0.356  -0.955  0.00  0.00           C+0
HETATM   41  C   UNK     0      -6.560  -0.942  -1.922  0.00  0.00           C+0
HETATM   42  O   UNK     0      -5.157  -1.324  -0.081  0.00  0.00           O+0
HETATM   43  C   UNK     0      -1.723  -2.241  -1.395  0.00  0.00           C+0
HETATM   44  O   UNK     0      -1.348  -3.548  -1.111  0.00  0.00           O+0
HETATM   45  C   UNK     0      -0.863  -1.568  -2.413  0.00  0.00           C+0
HETATM   46  C   UNK     0      -1.626  -0.363  -2.939  0.00  0.00           C+0
HETATM   47  O   UNK     0       0.375  -1.174  -1.949  0.00  0.00           O+0
HETATM   48  C   UNK     0       2.972  -1.325  -0.788  0.00  0.00           C+0
HETATM   49  O   UNK     0       2.795  -2.303  -1.716  0.00  0.00           O+0
HETATM   50  C   UNK     0       4.245  -0.857  -0.448  0.00  0.00           C+0
HETATM   51  C   UNK     0       5.448  -1.388  -1.065  0.00  0.00           C+0
HETATM   52  O   UNK     0       5.391  -2.305  -1.946  0.00  0.00           O+0
HETATM   53  H   UNK     0       9.649  -3.213  -2.192  0.00  0.00           H+0
HETATM   54  H   UNK     0       9.968  -2.013  -3.515  0.00  0.00           H+0
HETATM   55  H   UNK     0      11.363  -2.720  -2.666  0.00  0.00           H+0
HETATM   56  H   UNK     0       7.790  -2.152  -2.025  0.00  0.00           H+0
HETATM   57  H   UNK     0      11.304  -0.201   0.699  0.00  0.00           H+0
HETATM   58  H   UNK     0      11.138   1.042  -0.539  0.00  0.00           H+0
HETATM   59  H   UNK     0      11.481   0.123   2.624  0.00  0.00           H+0
HETATM   60  H   UNK     0      10.069   0.898   3.385  0.00  0.00           H+0
HETATM   61  H   UNK     0      11.668   1.768   3.368  0.00  0.00           H+0
HETATM   62  H   UNK     0      12.566   2.233   1.534  0.00  0.00           H+0
HETATM   63  H   UNK     0       9.304   3.071   0.587  0.00  0.00           H+0
HETATM   64  H   UNK     0       9.501   3.170   2.417  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.308   1.424   1.836  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.109   0.626   1.259  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.501  -2.400  -0.271  0.00  0.00           H+0
HETATM   68  H   UNK     0      -0.399  -0.790   1.269  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.675   0.423   0.005  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.115  -2.130   0.674  0.00  0.00           H+0
HETATM   71  H   UNK     0      -3.661  -1.755   1.208  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.569   0.650   2.075  0.00  0.00           H+0
HETATM   73  H   UNK     0      -5.225  -0.153   2.138  0.00  0.00           H+0
HETATM   74  H   UNK     0      -4.208   1.909   0.139  0.00  0.00           H+0
HETATM   75  H   UNK     0      -5.427   2.107   1.420  0.00  0.00           H+0
HETATM   76  H   UNK     0      -6.201   1.679  -1.023  0.00  0.00           H+0
HETATM   77  H   UNK     0      -7.813   2.169  -0.894  0.00  0.00           H+0
HETATM   78  H   UNK     0      -9.186  -0.050  -1.127  0.00  0.00           H+0
HETATM   79  H   UNK     0      -9.921   1.539  -1.453  0.00  0.00           H+0
HETATM   80  H   UNK     0     -11.494   0.382  -0.190  0.00  0.00           H+0
HETATM   81  H   UNK     0      -9.944  -1.293   0.300  0.00  0.00           H+0
HETATM   82  H   UNK     0     -11.417   1.357   2.176  0.00  0.00           H+0
HETATM   83  H   UNK     0     -11.778   2.414  -0.195  0.00  0.00           H+0
HETATM   84  H   UNK     0      -9.666   3.013   2.526  0.00  0.00           H+0
HETATM   85  H   UNK     0      -7.910   1.607   3.259  0.00  0.00           H+0
HETATM   86  H   UNK     0      -9.514   0.988   3.685  0.00  0.00           H+0
HETATM   87  H   UNK     0      -8.543   0.155   2.347  0.00  0.00           H+0
HETATM   88  H   UNK     0      -4.698  -0.024  -1.546  0.00  0.00           H+0
HETATM   89  H   UNK     0      -7.228  -1.710  -1.540  0.00  0.00           H+0
HETATM   90  H   UNK     0      -7.183  -0.146  -2.429  0.00  0.00           H+0
HETATM   91  H   UNK     0      -6.018  -1.417  -2.794  0.00  0.00           H+0
HETATM   92  H   UNK     0      -2.752  -2.324  -1.852  0.00  0.00           H+0
HETATM   93  H   UNK     0      -0.909  -3.905  -1.908  0.00  0.00           H+0
HETATM   94  H   UNK     0      -0.747  -2.276  -3.268  0.00  0.00           H+0
HETATM   95  H   UNK     0      -1.433   0.516  -2.273  0.00  0.00           H+0
HETATM   96  H   UNK     0      -1.305  -0.083  -3.961  0.00  0.00           H+0
HETATM   97  H   UNK     0      -2.707  -0.621  -2.898  0.00  0.00           H+0
HETATM   98  H   UNK     0       3.356  -2.839  -2.283  0.00  0.00           H+0
CONECT    1    2   53   54   55                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5   56                                                  
CONECT    5    4    6   51                                                  
CONECT    6    5    7   16                                                  
CONECT    7    6    8   14                                                  
CONECT    8    7    9    3                                                  
CONECT    9    8   10   57   58                                             
CONECT   10    9   11   12   13                                             
CONECT   11   10   59   60   61                                             
CONECT   12   10   62                                                       
CONECT   13   10   14   63   64                                             
CONECT   14   13   15    7                                                  
CONECT   15   14                                                            
CONECT   16    6   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   50                                                  
CONECT   19   18   20   65                                                  
CONECT   20   19   21   66                                                  
CONECT   21   20   22   48                                                  
CONECT   22   21   23   47   67                                             
CONECT   23   22   24   68   69                                             
CONECT   24   23   25   43   70                                             
CONECT   25   24   26                                                       
CONECT   26   25   27   42   71                                             
CONECT   27   26   28   72   73                                             
CONECT   28   27   29   74   75                                             
CONECT   29   28   30   40   76                                             
CONECT   30   29   31                                                       
CONECT   31   30   32   39   77                                             
CONECT   32   31   33   78   79                                             
CONECT   33   32   34   35   80                                             
CONECT   34   33   81                                                       
CONECT   35   33   36   37   82                                             
CONECT   36   35   83                                                       
CONECT   37   35   38   39   84                                             
CONECT   38   37   85   86   87                                             
CONECT   39   37   31                                                       
CONECT   40   29   41   42   88                                             
CONECT   41   40   89   90   91                                             
CONECT   42   40   26                                                       
CONECT   43   24   44   45   92                                             
CONECT   44   43   93                                                       
CONECT   45   43   46   47   94                                             
CONECT   46   45   95   96   97                                             
CONECT   47   45   22                                                       
CONECT   48   21   49   50                                                  
CONECT   49   48   98                                                       
CONECT   50   48   51   18                                                  
CONECT   51   50   52    5                                                  
CONECT   52   51                                                            
CONECT   53    1                                                            
CONECT   54    1                                                            
CONECT   55    1                                                            
CONECT   56    4                                                            
CONECT   57    9                                                            
CONECT   58    9                                                            
CONECT   59   11                                                            
CONECT   60   11                                                            
CONECT   61   11                                                            
CONECT   62   12                                                            
CONECT   63   13                                                            
CONECT   64   13                                                            
CONECT   65   19                                                            
CONECT   66   20                                                            
CONECT   67   22                                                            
CONECT   68   23                                                            
CONECT   69   23                                                            
CONECT   70   24                                                            
CONECT   71   26                                                            
CONECT   72   27                                                            
CONECT   73   27                                                            
CONECT   74   28                                                            
CONECT   75   28                                                            
CONECT   76   29                                                            
CONECT   77   31                                                            
CONECT   78   32                                                            
CONECT   79   32                                                            
CONECT   80   33                                                            
CONECT   81   34                                                            
CONECT   82   35                                                            
CONECT   83   36                                                            
CONECT   84   37                                                            
CONECT   85   38                                                            
CONECT   86   38                                                            
CONECT   87   38                                                            
CONECT   88   40                                                            
CONECT   89   41                                                            
CONECT   90   41                                                            
CONECT   91   41                                                            
CONECT   92   43                                                            
CONECT   93   44                                                            
CONECT   94   45                                                            
CONECT   95   46                                                            
CONECT   96   46                                                            
CONECT   97   46                                                            
CONECT   98   49                                                            
MASTER        0    0    0    0    0    0    0    0   98    0  208    0
END

RDKit          3D

98104  0  0  0  0  0  0  0  0999 V2000
   10.3032   -2.4031   -2.5253 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3055   -1.3922   -1.5403 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1505   -0.9045   -0.9481 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9075   -1.3723   -1.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7601   -0.8924   -0.6972 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8602    0.1218    0.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1139    0.5810    0.6066 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2866    0.0838    0.0016 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6070    0.6378    0.3707 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6571    1.6610    1.4282 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.9986    1.0915    2.7989 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7043    2.5656    1.1423 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3911    2.5201    1.5300 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2702    1.5565    1.6770 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5245    1.5751    2.6435 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6774    0.6614    0.8965 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6662    1.5454    1.7392 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3645    0.1356    0.4995 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2068    0.6422    1.0905 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9550    0.1768    0.7517 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8274   -0.7979   -0.1779 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5137   -1.3265   -0.5702 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6092   -0.6610    0.1823 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8899   -1.3974   -0.1428 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9832   -0.5784   -0.2860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9929   -0.9021    0.5912 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3965    0.2410    1.4791 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0075    1.3789    0.6970 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0851    0.8891   -0.2542 C   0  0  2  0  0  0  0  0  0  0  0  0
   -7.3005    0.7247    0.4072 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2992    1.5774   -0.0607 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.4874    0.8970   -0.6371 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5479    0.5412    0.3781 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.2669   -0.6769    1.0070 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7721    1.6515    1.3489 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.3095    2.7356    0.6244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4404    2.1067    1.8906 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.8100    1.1032    2.8120 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6245    2.5493    0.8846 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6027   -0.3558   -0.9550 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.5601   -0.9415   -1.9222 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1566   -1.3237   -0.0805 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7226   -2.2410   -1.3954 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3483   -3.5477   -1.1107 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8634   -1.5681   -2.4132 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6260   -0.3631   -2.9389 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3751   -1.1743   -1.9486 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9716   -1.3250   -0.7877 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7951   -2.3029   -1.7160 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2447   -0.8567   -0.4480 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4476   -1.3884   -1.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3915   -2.3045   -1.9463 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6487   -3.2129   -2.1924 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9680   -2.0134   -3.5154 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3633   -2.7196   -2.6663 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7900   -2.1521   -2.0248 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3038   -0.2011    0.6985 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1380    1.0424   -0.5393 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4809    0.1227    2.6241 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0694    0.8978    3.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6681    1.7682    3.3677 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5656    2.2327    1.5338 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3039    3.0706    0.5873 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5014    3.1704    2.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3084    1.4237    1.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1085    0.6257    1.2593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5007   -2.3995   -0.2712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3985   -0.7901    1.2689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6748    0.4229    0.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1154   -2.1302    0.6739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6611   -1.7553    1.2082 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5689    0.6503    2.0747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2250   -0.1525    2.1382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2085    1.9085    0.1389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4270    2.1072    1.4204 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2014    1.6785   -1.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8134    2.1689   -0.8944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1862   -0.0501   -1.1267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9213    1.5394   -1.4533 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4941    0.3816   -0.1896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9436   -1.2934    0.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4166    1.3565    2.1765 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7779    2.4136   -0.1946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6665    3.0133    2.5259 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9098    1.6072    3.2590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5144    0.9875    3.6848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5432    0.1549    2.3474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6982   -0.0235   -1.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2283   -1.7101   -1.5400 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1831   -0.1462   -2.4290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0181   -1.4169   -2.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7520   -2.3235   -1.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9094   -3.9045   -1.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7472   -2.2757   -3.2684 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4333    0.5161   -2.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3052   -0.0834   -3.9611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7072   -0.6214   -2.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3562   -2.8391   -2.2832 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  2  0
  6  7  1  0
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  8  9  1  0
  9 10  1  0
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  6 16  1  0
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 18 19  2  0
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  8  3  1  0
 50 18  1  0
 51  5  1  0
 14  7  1  0
 47 22  1  0
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  1 53  1  0
  1 54  1  0
  1 55  1  0
  4 56  1  0
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 46 97  1  0
 49 98  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₃₈H₄₆O₁₄

Average Mass

726.7720 Da

Monoisotopic Mass

726.28876 Da

IUPAC Name

(3R)-9-[(2R,4R,5R,6R)-4-{[(2S,5S,6S)-5-{[(2S,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-5-hydroxy-6-methyloxan-2-yl]-3,8-dihydroxy-5-methoxy-3-methyl-1,2,3,4,7,12-hexahydrotetraphene-1,7,12-trione

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1=C2C[C@@](C)(O)CC(=O)C2=C2C(=O)C3=C(C(O)=C(C=C3)[C@H]3C[C@@H](O[C@H]4CC[C@H](O[C@H]5C[C@@H](O)[C@H](O)[C@@H](C)O5)[C@H](C)O4)[C@H](O)[C@@H](C)O3)C(=O)C2=C1

InChI Identifier

InChI=1S/C38H46O14/c1-15-24(51-29-11-22(39)33(41)16(2)50-29)8-9-28(49-15)52-27-12-26(48-17(3)34(27)42)18-6-7-19-32(35(18)43)37(45)20-10-25(47-5)21-13-38(4,46)14-23(40)30(21)31(20)36(19)44/h6-7,10,15-17,22,24,26-29,33-34,39,41-43,46H,8-9,11-14H2,1-5H3/t15-,16+,17+,22+,24-,26+,27+,28-,29-,33+,34+,38+/m0/s1

InChI Key

QYJHREXXQDRGOH-XYKBRBRASA-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	29843358
Streptomyces diastaticus	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	2.16	ALOGPS
logP	2.51	ChemAxon
logS	-3.7	ALOGPS
pKa (Strongest Acidic)	7.39	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	207.74 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	182.42 m³·mol⁻¹	ChemAxon
Polarizability	77.87 Å³	ChemAxon
Number of Rings	7	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

NPA023354

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

71044327

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139590636

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Urdamycin N1 (NP0018195)

MOL for NP0018195 (Urdamycin N1)

3D MOL for NP0018195 (Urdamycin N1)

3D SDF for NP0018195 (Urdamycin N1)

3D-SDF for NP0018195 (Urdamycin N1)

PDB for NP0018195 (Urdamycin N1)

3D PDB for NP0018195 (Urdamycin N1)

SMILES for NP0018195 (Urdamycin N1)

INCHI for NP0018195 (Urdamycin N1)

Structure for NP0018195 (Urdamycin N1)

3D Structure for NP0018195 (Urdamycin N1)