NP-MRD: Showing NP-Card for JBIR-92 (NP0009769)

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Record Information

Version

2.0

Created at

2021-01-05 19:20:12 UTC

Updated at

2021-07-15 17:04:12 UTC

NP-MRD ID

NP0009769

Secondary Accession Numbers

None

Natural Product Identification

Common Name

JBIR-92

Provided By

NPAtlas

Description

JBIR-92 is found in Streptomyces. Based on a literature review very few articles have been published on JBIR-92.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012120343D          

119127  0  0  0  0            999 V2000
    1.1269   -3.4061   -3.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5923   -2.5208   -2.0593 C   0  0  1  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652307012120343D          

119127  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0009769

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C1=C2C([H])=C(C(O[H])=C3C(=O)C4=C(C(OC1=O)=C23)[C@@]1(O[H])C(=O)C([H])([H])[C@]([H])(C([H])([H])[H])C([H])([H])[C@@]1(O[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])(O[H])[C@]([H])(O[H])C2([H])[H])[C@]([H])(N(C([H])([H])[H])C([H])([H])[H])C1([H])[H])C([H])=C4[H])[C@]1([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C47H55NO16/c1-19-13-32(52)47(58)38-25(11-12-46(47,18-19)64-34-15-28(48(5)6)43(22(4)61-34)62-33-17-30(51)40(54)21(3)60-33)41(55)37-36-27(14-26(42(37)56)31-16-29(50)39(53)20(2)59-31)35(45(57)63-44(36)38)23-7-9-24(49)10-8-23/h7-12,14,19-22,28-31,33-34,39-40,43,49-51,53-54,56,58H,13,15-18H2,1-6H3/t19-,20+,21+,22+,28+,29+,30+,31+,33+,34+,39+,40-,43-,46-,47-/m0/s1

> <INCHI_KEY>
UQUWTRHBIDIQNA-ABGHLAJSSA-N

> <FORMULA>
C47H55NO16

> <MOLECULAR_WEIGHT>
889.948

> <EXACT_MASS>
889.352084695

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
119

> <JCHEM_AVERAGE_POLARIZABILITY>
94.42758500136058

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6R,8R)-15-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-8-{[(2R,4R,5R,6R)-5-{[(2R,4R,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-(dimethylamino)-6-methyloxan-2-yl]oxy}-3,14-dihydroxy-18-(4-hydroxyphenyl)-6-methyl-20-oxapentacyclo[11.7.1.0^{2,11}.0^{3,8}.0^{17,21}]henicosa-1(21),2(11),9,13,15,17-hexaene-4,12,19-trione

> <ALOGPS_LOGP>
1.55

> <JCHEM_LOGP>
0.595152301159862

> <ALOGPS_LOGS>
-3.87

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
8.70019155651478

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.454709449704107

> <JCHEM_PKA_STRONGEST_BASIC>
8.067405787438782

> <JCHEM_POLAR_SURFACE_AREA>
251.43999999999994

> <JCHEM_REFRACTIVITY>
228.7246

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.20e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6R,8R)-15-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-8-{[(2R,4R,5R,6R)-5-{[(2R,4R,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-(dimethylamino)-6-methyloxan-2-yl]oxy}-3,14-dihydroxy-18-(4-hydroxyphenyl)-6-methyl-20-oxapentacyclo[11.7.1.0^{2,11}.0^{3,8}.0^{17,21}]henicosa-1(21),2(11),9,13,15,17-hexaene-4,12,19-trione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

119127  0  0  0  0  0  0  0  0999 V2000
    1.1269   -3.4061   -3.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5923   -2.5208   -2.0593 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3864   -3.3433   -1.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0351    0.2529   -1.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1579   -0.9055   -0.3126 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.2739    3.2388    0.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6846    3.2013   -0.8116 C   0  0  1  0  0  0  0  0  0  0  0  0
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   10.4907    2.2771   -1.9536 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7341    0.9803   -0.1849 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2447    0.9174   -0.0097 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1685    1.1405    1.0529 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6761    1.6857    0.6433 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8656    2.1146   -0.8216 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4317    1.1776    0.7712 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8502    0.5570   -0.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0512    1.1466   -0.9323 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.6790    2.5978    1.2963 O   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.4605    2.1282   -2.1519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4449    3.2104   -1.4059 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.4037    4.7222   -1.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4746    2.6808   -0.5504 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

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       1.127  -3.406  -3.162  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.592  -2.521  -2.059  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.386  -3.343  -1.248  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.310  -2.845   0.153  0.00  0.00           C+0
HETATM    5  O   UNK     0      -0.404  -3.632   1.071  0.00  0.00           O+0
HETATM    6  C   UNK     0      -0.116  -1.366   0.324  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.051  -1.201   1.740  0.00  0.00           O+0
HETATM    8  C   UNK     0      -1.342  -0.655  -0.076  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.336   0.368  -0.883  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.098   0.832  -1.462  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.035   0.253  -1.201  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.158  -0.906  -0.313  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.011  -0.534   0.712  0.00  0.00           O+0
HETATM   14  C   UNK     0       3.271  -0.131   0.364  0.00  0.00           C+0
HETATM   15  C   UNK     0       4.235  -1.046   1.073  0.00  0.00           C+0
HETATM   16  C   UNK     0       5.667  -0.633   1.041  0.00  0.00           C+0
HETATM   17  N   UNK     0       6.481  -1.394   0.148  0.00  0.00           N+0
HETATM   18  C   UNK     0       6.529  -2.768   0.535  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.488  -1.129  -1.219  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.843   0.826   1.027  0.00  0.00           C+0
HETATM   21  O   UNK     0       6.999   1.213   0.286  0.00  0.00           O+0
HETATM   22  C   UNK     0       7.959   1.819   1.046  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.274   3.239   0.619  0.00  0.00           C+0
HETATM   24  C   UNK     0       8.685   3.201  -0.812  0.00  0.00           C+0
HETATM   25  O   UNK     0       9.482   4.327  -1.093  0.00  0.00           O+0
HETATM   26  C   UNK     0       9.319   1.929  -1.234  0.00  0.00           C+0
HETATM   27  O   UNK     0      10.491   2.277  -1.954  0.00  0.00           O+0
HETATM   28  C   UNK     0       9.734   0.980  -0.185  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.245   0.917  -0.010  0.00  0.00           C+0
HETATM   30  O   UNK     0       9.168   1.141   1.053  0.00  0.00           O+0
HETATM   31  C   UNK     0       4.676   1.686   0.643  0.00  0.00           C+0
HETATM   32  C   UNK     0       4.866   2.115  -0.822  0.00  0.00           C+0
HETATM   33  O   UNK     0       3.432   1.178   0.771  0.00  0.00           O+0
HETATM   34  C   UNK     0       1.736  -2.021  -1.165  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.619   1.046  -1.223  0.00  0.00           C+0
HETATM   36  O   UNK     0      -2.538   2.013  -1.996  0.00  0.00           O+0
HETATM   37  C   UNK     0      -3.850   0.557  -0.652  0.00  0.00           C+0
HETATM   38  C   UNK     0      -5.051   1.147  -0.932  0.00  0.00           C+0
HETATM   39  O   UNK     0      -5.178   2.229  -1.764  0.00  0.00           O+0
HETATM   40  C   UNK     0      -6.234   0.644  -0.357  0.00  0.00           C+0
HETATM   41  C   UNK     0      -7.525   1.297  -0.672  0.00  0.00           C+0
HETATM   42  C   UNK     0      -8.669   0.773   0.126  0.00  0.00           C+0
HETATM   43  C   UNK     0      -9.787   1.786   0.145  0.00  0.00           C+0
HETATM   44  O   UNK     0      -9.679   2.598   1.296  0.00  0.00           O+0
HETATM   45  C   UNK     0      -9.824   2.685  -1.050  0.00  0.00           C+0
HETATM   46  O   UNK     0     -10.460   2.128  -2.152  0.00  0.00           O+0
HETATM   47  C   UNK     0      -8.445   3.210  -1.406  0.00  0.00           C+0
HETATM   48  C   UNK     0      -8.404   4.722  -1.444  0.00  0.00           C+0
HETATM   49  O   UNK     0      -7.475   2.681  -0.550  0.00  0.00           O+0
HETATM   50  C   UNK     0      -6.144  -0.438   0.480  0.00  0.00           C+0
HETATM   51  C   UNK     0      -4.949  -1.040   0.771  0.00  0.00           C+0
HETATM   52  C   UNK     0      -4.914  -2.129   1.623  0.00  0.00           C+0
HETATM   53  C   UNK     0      -6.151  -2.630   2.195  0.00  0.00           C+0
HETATM   54  C   UNK     0      -6.766  -2.007   3.261  0.00  0.00           C+0
HETATM   55  C   UNK     0      -7.956  -2.485   3.809  0.00  0.00           C+0
HETATM   56  C   UNK     0      -8.550  -3.609   3.286  0.00  0.00           C+0
HETATM   57  O   UNK     0      -9.733  -4.123   3.796  0.00  0.00           O+0
HETATM   58  C   UNK     0      -7.951  -4.254   2.214  0.00  0.00           C+0
HETATM   59  C   UNK     0      -6.778  -3.766   1.689  0.00  0.00           C+0
HETATM   60  C   UNK     0      -3.667  -2.685   1.872  0.00  0.00           C+0
HETATM   61  O   UNK     0      -3.649  -3.681   2.652  0.00  0.00           O+0
HETATM   62  O   UNK     0      -2.587  -2.185   1.315  0.00  0.00           O+0
HETATM   63  C   UNK     0      -2.604  -1.153   0.505  0.00  0.00           C+0
HETATM   64  C   UNK     0      -3.789  -0.524   0.189  0.00  0.00           C+0
HETATM   65  H   UNK     0       2.174  -3.696  -2.918  0.00  0.00           H+0
HETATM   66  H   UNK     0       1.102  -2.824  -4.108  0.00  0.00           H+0
HETATM   67  H   UNK     0       0.551  -4.356  -3.248  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.096  -1.607  -2.449  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.154  -4.428  -1.294  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.389  -3.208  -1.702  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.102  -0.245   1.955  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.119   1.708  -2.147  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.958   0.646  -1.673  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.492  -0.159  -0.702  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.898  -1.079   2.151  0.00  0.00           H+0
HETATM   76  H   UNK     0       4.089  -2.069   0.665  0.00  0.00           H+0
HETATM   77  H   UNK     0       6.059  -0.995   2.070  0.00  0.00           H+0
HETATM   78  H   UNK     0       6.328  -2.821   1.629  0.00  0.00           H+0
HETATM   79  H   UNK     0       5.866  -3.433  -0.018  0.00  0.00           H+0
HETATM   80  H   UNK     0       7.581  -3.138   0.355  0.00  0.00           H+0
HETATM   81  H   UNK     0       6.929  -2.013  -1.782  0.00  0.00           H+0
HETATM   82  H   UNK     0       6.992  -0.207  -1.559  0.00  0.00           H+0
HETATM   83  H   UNK     0       5.451  -1.087  -1.612  0.00  0.00           H+0
HETATM   84  H   UNK     0       6.109   1.183   2.080  0.00  0.00           H+0
HETATM   85  H   UNK     0       7.612   1.877   2.095  0.00  0.00           H+0
HETATM   86  H   UNK     0       9.169   3.545   1.213  0.00  0.00           H+0
HETATM   87  H   UNK     0       7.424   3.931   0.745  0.00  0.00           H+0
HETATM   88  H   UNK     0       7.749   3.377  -1.421  0.00  0.00           H+0
HETATM   89  H   UNK     0       9.974   4.128  -1.952  0.00  0.00           H+0
HETATM   90  H   UNK     0       8.685   1.422  -2.022  0.00  0.00           H+0
HETATM   91  H   UNK     0      10.964   1.470  -2.257  0.00  0.00           H+0
HETATM   92  H   UNK     0       9.451  -0.061  -0.525  0.00  0.00           H+0
HETATM   93  H   UNK     0      11.702   1.913  -0.049  0.00  0.00           H+0
HETATM   94  H   UNK     0      11.470   0.508   1.002  0.00  0.00           H+0
HETATM   95  H   UNK     0      11.705   0.203  -0.733  0.00  0.00           H+0
HETATM   96  H   UNK     0       4.724   2.660   1.232  0.00  0.00           H+0
HETATM   97  H   UNK     0       4.627   3.196  -0.925  0.00  0.00           H+0
HETATM   98  H   UNK     0       5.874   1.859  -1.147  0.00  0.00           H+0
HETATM   99  H   UNK     0       4.149   1.585  -1.480  0.00  0.00           H+0
HETATM  100  H   UNK     0       2.472  -1.574  -1.873  0.00  0.00           H+0
HETATM  101  H   UNK     0       2.093  -2.876  -0.601  0.00  0.00           H+0
HETATM  102  H   UNK     0      -4.544   2.761  -2.277  0.00  0.00           H+0
HETATM  103  H   UNK     0      -7.754   1.108  -1.755  0.00  0.00           H+0
HETATM  104  H   UNK     0      -9.023  -0.240  -0.197  0.00  0.00           H+0
HETATM  105  H   UNK     0      -8.363   0.622   1.200  0.00  0.00           H+0
HETATM  106  H   UNK     0     -10.754   1.248   0.222  0.00  0.00           H+0
HETATM  107  H   UNK     0      -9.242   3.450   1.037  0.00  0.00           H+0
HETATM  108  H   UNK     0     -10.425   3.591  -0.755  0.00  0.00           H+0
HETATM  109  H   UNK     0     -11.176   1.515  -1.837  0.00  0.00           H+0
HETATM  110  H   UNK     0      -8.196   2.842  -2.424  0.00  0.00           H+0
HETATM  111  H   UNK     0      -7.324   5.006  -1.527  0.00  0.00           H+0
HETATM  112  H   UNK     0      -8.868   5.108  -2.388  0.00  0.00           H+0
HETATM  113  H   UNK     0      -8.870   5.193  -0.557  0.00  0.00           H+0
HETATM  114  H   UNK     0      -7.033  -0.870   0.951  0.00  0.00           H+0
HETATM  115  H   UNK     0      -6.314  -1.132   3.674  0.00  0.00           H+0
HETATM  116  H   UNK     0      -8.437  -1.996   4.646  0.00  0.00           H+0
HETATM  117  H   UNK     0     -10.226  -3.715   4.569  0.00  0.00           H+0
HETATM  118  H   UNK     0      -8.434  -5.138   1.816  0.00  0.00           H+0
HETATM  119  H   UNK     0      -6.304  -4.265   0.851  0.00  0.00           H+0
CONECT    1    2   65   66   67                                             
CONECT    2    1    3   34   68                                             
CONECT    3    2    4   69   70                                             
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8   12                                             
CONECT    7    6   71                                                       
CONECT    8    6    9   63                                                  
CONECT    9    8   10   35                                                  
CONECT   10    9   11   72                                                  
CONECT   11   10   12   73                                                  
CONECT   12   11   13   34    6                                             
CONECT   13   12   14                                                       
CONECT   14   13   15   33   74                                             
CONECT   15   14   16   75   76                                             
CONECT   16   15   17   20   77                                             
CONECT   17   16   18   19                                                  
CONECT   18   17   78   79   80                                             
CONECT   19   17   81   82   83                                             
CONECT   20   16   21   31   84                                             
CONECT   21   20   22                                                       
CONECT   22   21   23   30   85                                             
CONECT   23   22   24   86   87                                             
CONECT   24   23   25   26   88                                             
CONECT   25   24   89                                                       
CONECT   26   24   27   28   90                                             
CONECT   27   26   91                                                       
CONECT   28   26   29   30   92                                             
CONECT   29   28   93   94   95                                             
CONECT   30   28   22                                                       
CONECT   31   20   32   33   96                                             
CONECT   32   31   97   98   99                                             
CONECT   33   31   14                                                       
CONECT   34   12    2  100  101                                             
CONECT   35    9   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   64                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38  102                                                       
CONECT   40   38   41   50                                                  
CONECT   41   40   42   49  103                                             
CONECT   42   41   43  104  105                                             
CONECT   43   42   44   45  106                                             
CONECT   44   43  107                                                       
CONECT   45   43   46   47  108                                             
CONECT   46   45  109                                                       
CONECT   47   45   48   49  110                                             
CONECT   48   47  111  112  113                                             
CONECT   49   47   41                                                       
CONECT   50   40   51  114                                                  
CONECT   51   50   52   64                                                  
CONECT   52   51   53   60                                                  
CONECT   53   52   54   59                                                  
CONECT   54   53   55  115                                                  
CONECT   55   54   56  116                                                  
CONECT   56   55   57   58                                                  
CONECT   57   56  117                                                       
CONECT   58   56   59  118                                                  
CONECT   59   58   53  119                                                  
CONECT   60   52   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60   63                                                       
CONECT   63   62   64    8                                                  
CONECT   64   63   37   51                                                  
CONECT   65    1                                                            
CONECT   66    1                                                            
CONECT   67    1                                                            
CONECT   68    2                                                            
CONECT   69    3                                                            
CONECT   70    3                                                            
CONECT   71    7                                                            
CONECT   72   10                                                            
CONECT   73   11                                                            
CONECT   74   14                                                            
CONECT   75   15                                                            
CONECT   76   15                                                            
CONECT   77   16                                                            
CONECT   78   18                                                            
CONECT   79   18                                                            
CONECT   80   18                                                            
CONECT   81   19                                                            
CONECT   82   19                                                            
CONECT   83   19                                                            
CONECT   84   20                                                            
CONECT   85   22                                                            
CONECT   86   23                                                            
CONECT   87   23                                                            
CONECT   88   24                                                            
CONECT   89   25                                                            
CONECT   90   26                                                            
CONECT   91   27                                                            
CONECT   92   28                                                            
CONECT   93   29                                                            
CONECT   94   29                                                            
CONECT   95   29                                                            
CONECT   96   31                                                            
CONECT   97   32                                                            
CONECT   98   32                                                            
CONECT   99   32                                                            
CONECT  100   34                                                            
CONECT  101   34                                                            
CONECT  102   39                                                            
CONECT  103   41                                                            
CONECT  104   42                                                            
CONECT  105   42                                                            
CONECT  106   43                                                            
CONECT  107   44                                                            
CONECT  108   45                                                            
CONECT  109   46                                                            
CONECT  110   47                                                            
CONECT  111   48                                                            
CONECT  112   48                                                            
CONECT  113   48                                                            
CONECT  114   50                                                            
CONECT  115   54                                                            
CONECT  116   55                                                            
CONECT  117   57                                                            
CONECT  118   58                                                            
CONECT  119   59                                                            
MASTER        0    0    0    0    0    0    0    0  119    0  254    0
END

RDKit          3D

119127  0  0  0  0  0  0  0  0999 V2000
    1.1269   -3.4061   -3.1616 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5923   -2.5208   -2.0593 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3864   -3.3433   -1.2483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3095   -2.8454    0.1531 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4035   -3.6317    1.0708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1161   -1.3664    0.3236 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0513   -1.2012    1.7405 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3420   -0.6551   -0.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3362    0.3679   -0.8834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0982    0.8323   -1.4617 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0351    0.2529   -1.2012 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1579   -0.9055   -0.3126 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0109   -0.5343    0.7122 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2712   -0.1305    0.3635 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2348   -1.0464    1.0728 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6666   -0.6333    1.0414 C   0  0  1  0  0  0  0  0  0  0  0  0
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    8.2739    3.2388    0.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.4037    4.7222   -1.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.6123    1.8774    2.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1691    3.5453    1.2131 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7489    3.3774   -1.4213 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9736    4.1283   -1.9516 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6852    1.4215   -2.0222 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₄₇H₅₅NO₁₆

Average Mass

889.9480 Da

Monoisotopic Mass

889.35208 Da

IUPAC Name

(3S,6R,8R)-15-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-8-{[(2R,4R,5R,6R)-5-{[(2R,4R,5R,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-(dimethylamino)-6-methyloxan-2-yl]oxy}-3,14-dihydroxy-18-(4-hydroxyphenyl)-6-methyl-20-oxapentacyclo[11.7.1.0^{2,11}.0^{3,8}.0^{17,21}]henicosa-1(21),2(11),9,13,15,17-hexaene-4,12,19-trione

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1CC(=O)C2(O)C3=C(C=CC2(C1)O[C@@H]1C[C@H]([C@@H](O[C@@H]2C[C@@H](O)[C@@H](O)[C@@H](C)O2)[C@@H](C)O1)N(C)C)C(=O)C1=C(O)C(=CC2=C(C(=O)OC3=C12)C1=CC=C(O)C=C1)[C@H]1C[C@@H](O)[C@H](O)[C@@H](C)O1

InChI Identifier

InChI=1S/C47H55NO16/c1-19-13-32(52)47(58)38-25(11-12-46(47,18-19)64-34-15-28(48(5)6)43(22(4)61-34)62-33-17-30(51)40(54)21(3)60-33)41(55)37-36-27(14-26(42(37)56)31-16-29(50)39(53)20(2)59-31)35(45(57)63-44(36)38)23-7-9-24(49)10-8-23/h7-12,14,19-22,28-31,33-34,39-40,43,49-51,53-54,56,58H,13,15-18H2,1-6H3/t19?,20-,21-,22-,28-,29-,30-,31-,33-,34-,39-,40+,43+,46?,47?/m1/s1

InChI Key

UQUWTRHBIDIQNA-ABGHLAJSSA-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	21326253

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	1.55	ALOGPS
logP	0.6	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	7.45	ChemAxon
pKa (Strongest Basic)	8.07	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	251.44 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	228.72 m³·mol⁻¹	ChemAxon
Polarizability	94.43 Å³	ChemAxon
Number of Rings	9	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

NPA016549

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78445639

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139587703

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for JBIR-92 (NP0009769)

MOL for NP0009769 (JBIR-92)

3D MOL for NP0009769 (JBIR-92)

3D SDF for NP0009769 (JBIR-92)

3D-SDF for NP0009769 (JBIR-92)

PDB for NP0009769 (JBIR-92)

3D PDB for NP0009769 (JBIR-92)

SMILES for NP0009769 (JBIR-92)

INCHI for NP0009769 (JBIR-92)

Structure for NP0009769 (JBIR-92)

3D Structure for NP0009769 (JBIR-92)