NP-MRD: Showing NP-Card for Kigamicin C (NP0005191)

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Record Information

Version

2.0

Created at

2020-12-09 02:30:37 UTC

Updated at

2021-07-15 16:51:18 UTC

NP-MRD ID

NP0005191

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Kigamicin C

Provided By

NPAtlas

Description

Kigamicin C is found in Amycolatopsis and Amycolatopsis sp. ML630-mF1. Based on a literature review very few articles have been published on 2,6,9,30-tetrahydroxy-8-({5-[(5-hydroxy-4-methoxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-23-methyl-11,14,16,24-tetraoxa-27-azaoctacyclo[15.14.1.0³,¹².0⁵,¹⁰.0¹³,³².0¹⁹,³¹.0²¹,²⁹.0²³,²⁷]Dotriaconta-1(32),2,5(10),12,19,21(29),30-heptaene-4,28-dione.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012118013D          

105114  0  0  0  0            999 V2000
   12.3749    0.1193   -2.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0383   -0.0313   -2.6464 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2348    1.0156   -2.2071 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2617    0.4465   -1.2021 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.0497   -0.1774   -1.8491 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7866   -1.3584   -1.1839 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5319   -1.4285   -0.6204 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6784   -2.5652   -1.0687 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6091   -2.7942   -0.0302 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2329   -1.4909    0.6628 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3447   -1.8168    1.6865 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0359   -1.4809    1.3776 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2117   -2.7184    1.5580 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1622   -2.5145    2.6760 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5936   -3.6793    2.7827 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.8095   -2.0673    1.0352 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5832   -0.7696    0.3783 N   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.0749    0.4272   -0.2451 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -2.2933    4.3821    0.1886 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6421    3.1584    0.4154 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5204   -0.2832    2.1601 C   0  0  2  0  0  0  0  0  0  0  0  0
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   12.8785   -0.8041   -2.7959 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.8256    0.9710   -2.9571 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.2438   -2.2673   -2.0678 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7707   -3.6340    0.6353 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6589   -0.9371   -0.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
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   11.2154    2.2890   -4.1189 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
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M  END

     RDKit          3D

105114  0  0  0  0  0  0  0  0999 V2000
   12.3749    0.1193   -2.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0383   -0.0313   -2.6464 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0497   -0.1774   -1.8491 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7866   -1.3584   -1.1839 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012118013D          

105114  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0005191

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=O)N3C([H])([H])C([H])([H])O[C@@]3(C([H])([H])[H])C([H])([H])C2=C([H])C2=C1C1=C3C(OC([H])([H])O[C@]3([H])C2([H])[H])=C2OC3=C(C(=O)C2=C1O[H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(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])(OC([H])([H])[H])C2([H])[H])C([H])([H])C1([H])[H])[C@@]3([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C41H47NO16/c1-15-20(56-25-12-22(50-4)32(44)16(2)55-25)5-6-24(54-15)57-23-11-19(43)28-35(47)31-36(48)30-26-17(9-18-13-41(3)42(7-8-53-41)40(49)27(18)34(26)46)10-21-29(30)38(52-14-51-21)39(31)58-37(28)33(23)45/h9,15-16,19-25,32-33,43-46,48H,5-8,10-14H2,1-4H3/t15-,16-,19-,20-,21+,22+,23-,24+,25-,32-,33+,41-/m0/s1

> <INCHI_KEY>
JXSADZFORZMJRI-UHFFFAOYSA-N

> <FORMULA>
C41H47NO16

> <MOLECULAR_WEIGHT>
809.818

> <EXACT_MASS>
809.289484437

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_POLARIZABILITY>
86.20500937775333

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6S,8S,9R,17R,23S)-2,6,9,30-tetrahydroxy-8-{[(2R,5S,6S)-5-{[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-23-methyl-11,14,16,24-tetraoxa-27-azaoctacyclo[15.14.1.0^{3,12}.0^{5,10}.0^{13,32}.0^{19,31}.0^{21,29}.0^{23,27}]dotriaconta-1(32),2,5(10),12,19(31),20,29-heptaene-4,28-dione

> <ALOGPS_LOGP>
1.43

> <JCHEM_LOGP>
2.5833122406666664

> <ALOGPS_LOGS>
-3.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.9596755287736345

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.044436228265438

> <JCHEM_PKA_STRONGEST_BASIC>
-2.3392897211573955

> <JCHEM_POLAR_SURFACE_AREA>
221.59999999999997

> <JCHEM_REFRACTIVITY>
199.73139999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.85e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6S,8S,9R,17R,23S)-2,6,9,30-tetrahydroxy-8-{[(2R,5S,6S)-5-{[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-23-methyl-11,14,16,24-tetraoxa-27-azaoctacyclo[15.14.1.0^{3,12}.0^{5,10}.0^{13,32}.0^{19,31}.0^{21,29}.0^{23,27}]dotriaconta-1(32),2,5(10),12,19(31),20,29-heptaene-4,28-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

105114  0  0  0  0  0  0  0  0999 V2000
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    8.5033    0.5601   -4.9349 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9132    2.1802   -4.6231 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0839    2.2812   -2.8410 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1910    0.8741   -3.6454 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1455    2.6238   -3.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2154    2.2890   -4.1189 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  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  2  0
 22 23  1  0
 23 24  1  0
 23 25  2  0
 25 26  1  0
 26 27  2  0
 22 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
 33 34  1  0
 32 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  1  0
 41 42  1  6
 41 43  1  0
 29 44  1  0
 44 45  1  0
 45 46  1  0
 46 47  1  0
 47 48  1  0
 17 49  1  0
 49 50  1  0
 10 51  1  0
 51 52  1  0
 52 53  1  0
  5 54  1  0
 54 55  1  0
 55 56  1  0
 55 57  1  0
 57 58  1  0
 57  3  1  0
 52  7  1  0
 49 12  1  0
 26 16  1  0
 33 28  1  0
 41 37  1  0
 25 19  1  0
 43 31  1  0
 48 20  1  0
 45 21  1  0
  1 59  1  0
  1 60  1  0
  1 61  1  0
  3 62  1  1
  4 63  1  0
  4 64  1  0
  5 65  1  6
  7 66  1  6
  8 67  1  0
  8 68  1  0
  9 69  1  0
  9 70  1  0
 10 71  1  6
 12 72  1  6
 13 73  1  0
 13 74  1  0
 14 75  1  1
 15 76  1  0
 24 77  1  0
 30 78  1  0
 34 79  1  0
 38 80  1  0
 38 81  1  0
 39 82  1  0
 39 83  1  0
 42 84  1  0
 42 85  1  0
 42 86  1  0
 43 87  1  0
 43 88  1  0
 44 89  1  0
 44 90  1  0
 45 91  1  6
 47 92  1  0
 47 93  1  0
 49 94  1  1
 50 95  1  0
 52 96  1  6
 53 97  1  0
 53 98  1  0
 53 99  1  0
 55100  1  6
 56101  1  0
 56102  1  0
 56103  1  0
 57104  1  1
 58105  1  0
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      12.375   0.119  -2.381  0.00  0.00           C+0
HETATM    2  O   UNK     0      11.038  -0.031  -2.646  0.00  0.00           O+0
HETATM    3  C   UNK     0      10.235   1.016  -2.207  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.262   0.447  -1.202  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.050  -0.177  -1.849  0.00  0.00           C+0
HETATM    6  O   UNK     0       7.787  -1.358  -1.184  0.00  0.00           O+0
HETATM    7  C   UNK     0       6.532  -1.429  -0.620  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.678  -2.565  -1.069  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.609  -2.794  -0.030  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.233  -1.491   0.663  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.345  -1.817   1.687  0.00  0.00           O+0
HETATM   12  C   UNK     0       2.036  -1.481   1.378  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.212  -2.718   1.558  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.162  -2.515   2.676  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.594  -3.679   2.783  0.00  0.00           O+0
HETATM   16  C   UNK     0      -0.635  -1.371   2.184  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.049  -0.209   1.888  0.00  0.00           C+0
HETATM   18  O   UNK     0      -0.562   0.848   1.414  0.00  0.00           O+0
HETATM   19  C   UNK     0      -1.860   0.879   1.189  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.425   2.023   0.689  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.785   2.074   0.445  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.571   0.944   0.718  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.006  -0.200   1.218  0.00  0.00           C+0
HETATM   24  O   UNK     0      -4.684  -1.319   1.507  0.00  0.00           O+0
HETATM   25  C   UNK     0      -2.611  -0.223   1.456  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.993  -1.370   1.962  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.615  -2.417   2.230  0.00  0.00           O+0
HETATM   28  C   UNK     0      -6.022   1.044   0.524  0.00  0.00           C+0
HETATM   29  C   UNK     0      -6.516   2.266   0.091  0.00  0.00           C+0
HETATM   30  C   UNK     0      -7.862   2.406  -0.141  0.00  0.00           C+0
HETATM   31  C   UNK     0      -8.736   1.330   0.056  0.00  0.00           C+0
HETATM   32  C   UNK     0      -8.223   0.135   0.482  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.842  -0.026   0.725  0.00  0.00           C+0
HETATM   34  O   UNK     0      -6.486  -1.236   1.131  0.00  0.00           O+0
HETATM   35  C   UNK     0      -9.184  -0.951   0.650  0.00  0.00           C+0
HETATM   36  O   UNK     0      -8.809  -2.067   1.035  0.00  0.00           O+0
HETATM   37  N   UNK     0     -10.583  -0.770   0.378  0.00  0.00           N+0
HETATM   38  C   UNK     0     -11.725  -1.613   0.610  0.00  0.00           C+0
HETATM   39  C   UNK     0     -12.806  -0.554   0.814  0.00  0.00           C+0
HETATM   40  O   UNK     0     -12.265   0.652   0.457  0.00  0.00           O+0
HETATM   41  C   UNK     0     -11.075   0.427  -0.245  0.00  0.00           C+0
HETATM   42  C   UNK     0     -11.491   0.127  -1.679  0.00  0.00           C+0
HETATM   43  C   UNK     0     -10.158   1.575  -0.177  0.00  0.00           C+0
HETATM   44  C   UNK     0      -5.733   3.498  -0.141  0.00  0.00           C+0
HETATM   45  C   UNK     0      -4.297   3.342  -0.150  0.00  0.00           C+0
HETATM   46  O   UNK     0      -3.622   4.374   0.524  0.00  0.00           O+0
HETATM   47  C   UNK     0      -2.293   4.382   0.189  0.00  0.00           C+0
HETATM   48  O   UNK     0      -1.642   3.158   0.415  0.00  0.00           O+0
HETATM   49  C   UNK     0       1.520  -0.283   2.160  0.00  0.00           C+0
HETATM   50  O   UNK     0       2.055   0.911   1.648  0.00  0.00           O+0
HETATM   51  O   UNK     0       5.278  -0.843   1.241  0.00  0.00           O+0
HETATM   52  C   UNK     0       6.530  -1.308   0.879  0.00  0.00           C+0
HETATM   53  C   UNK     0       6.877  -2.508   1.653  0.00  0.00           C+0
HETATM   54  O   UNK     0       8.398  -0.410  -3.191  0.00  0.00           O+0
HETATM   55  C   UNK     0       8.363   0.815  -3.859  0.00  0.00           C+0
HETATM   56  C   UNK     0       7.050   1.546  -3.696  0.00  0.00           C+0
HETATM   57  C   UNK     0       9.534   1.618  -3.404  0.00  0.00           C+0
HETATM   58  O   UNK     0      10.418   1.798  -4.440  0.00  0.00           O+0
HETATM   59  H   UNK     0      12.879  -0.804  -2.796  0.00  0.00           H+0
HETATM   60  H   UNK     0      12.653   0.131  -1.313  0.00  0.00           H+0
HETATM   61  H   UNK     0      12.826   0.971  -2.957  0.00  0.00           H+0
HETATM   62  H   UNK     0      10.879   1.761  -1.721  0.00  0.00           H+0
HETATM   63  H   UNK     0       9.736  -0.280  -0.545  0.00  0.00           H+0
HETATM   64  H   UNK     0       8.935   1.298  -0.541  0.00  0.00           H+0
HETATM   65  H   UNK     0       7.219   0.553  -1.778  0.00  0.00           H+0
HETATM   66  H   UNK     0       6.013  -0.475  -0.952  0.00  0.00           H+0
HETATM   67  H   UNK     0       5.244  -2.267  -2.068  0.00  0.00           H+0
HETATM   68  H   UNK     0       6.251  -3.491  -1.291  0.00  0.00           H+0
HETATM   69  H   UNK     0       3.689  -3.083  -0.630  0.00  0.00           H+0
HETATM   70  H   UNK     0       4.771  -3.634   0.635  0.00  0.00           H+0
HETATM   71  H   UNK     0       3.659  -0.937  -0.111  0.00  0.00           H+0
HETATM   72  H   UNK     0       2.015  -1.126   0.314  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.837  -3.607   1.805  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.663  -2.932   0.594  0.00  0.00           H+0
HETATM   75  H   UNK     0       0.696  -2.266   3.596  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.708  -4.049   1.859  0.00  0.00           H+0
HETATM   77  H   UNK     0      -4.472  -2.204   1.859  0.00  0.00           H+0
HETATM   78  H   UNK     0      -8.290   3.343  -0.482  0.00  0.00           H+0
HETATM   79  H   UNK     0      -6.905  -2.095   1.320  0.00  0.00           H+0
HETATM   80  H   UNK     0     -11.637  -2.272   1.488  0.00  0.00           H+0
HETATM   81  H   UNK     0     -11.945  -2.258  -0.266  0.00  0.00           H+0
HETATM   82  H   UNK     0     -13.087  -0.573   1.906  0.00  0.00           H+0
HETATM   83  H   UNK     0     -13.687  -0.794   0.204  0.00  0.00           H+0
HETATM   84  H   UNK     0     -12.233  -0.705  -1.612  0.00  0.00           H+0
HETATM   85  H   UNK     0     -10.602  -0.139  -2.265  0.00  0.00           H+0
HETATM   86  H   UNK     0     -11.984   1.009  -2.109  0.00  0.00           H+0
HETATM   87  H   UNK     0     -10.220   2.153  -1.145  0.00  0.00           H+0
HETATM   88  H   UNK     0     -10.534   2.256   0.644  0.00  0.00           H+0
HETATM   89  H   UNK     0      -6.091   3.965  -1.099  0.00  0.00           H+0
HETATM   90  H   UNK     0      -6.058   4.222   0.643  0.00  0.00           H+0
HETATM   91  H   UNK     0      -3.913   3.381  -1.210  0.00  0.00           H+0
HETATM   92  H   UNK     0      -2.219   4.717  -0.890  0.00  0.00           H+0
HETATM   93  H   UNK     0      -1.786   5.198   0.757  0.00  0.00           H+0
HETATM   94  H   UNK     0       1.710  -0.406   3.241  0.00  0.00           H+0
HETATM   95  H   UNK     0       1.520   1.651   1.994  0.00  0.00           H+0
HETATM   96  H   UNK     0       7.243  -0.480   1.177  0.00  0.00           H+0
HETATM   97  H   UNK     0       7.780  -2.339   2.319  0.00  0.00           H+0
HETATM   98  H   UNK     0       6.089  -2.798   2.410  0.00  0.00           H+0
HETATM   99  H   UNK     0       7.103  -3.424   1.091  0.00  0.00           H+0
HETATM  100  H   UNK     0       8.503   0.560  -4.935  0.00  0.00           H+0
HETATM  101  H   UNK     0       6.913   2.180  -4.623  0.00  0.00           H+0
HETATM  102  H   UNK     0       7.084   2.281  -2.841  0.00  0.00           H+0
HETATM  103  H   UNK     0       6.191   0.874  -3.645  0.00  0.00           H+0
HETATM  104  H   UNK     0       9.146   2.624  -3.062  0.00  0.00           H+0
HETATM  105  H   UNK     0      11.215   2.289  -4.119  0.00  0.00           H+0
CONECT    1    2   59   60   61                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   57   62                                             
CONECT    4    3    5   63   64                                             
CONECT    5    4    6   54   65                                             
CONECT    6    5    7                                                       
CONECT    7    6    8   52   66                                             
CONECT    8    7    9   67   68                                             
CONECT    9    8   10   69   70                                             
CONECT   10    9   11   51   71                                             
CONECT   11   10   12                                                       
CONECT   12   11   13   49   72                                             
CONECT   13   12   14   73   74                                             
CONECT   14   13   15   16   75                                             
CONECT   15   14   76                                                       
CONECT   16   14   17   26                                                  
CONECT   17   16   18   49                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   25                                                  
CONECT   20   19   21   48                                                  
CONECT   21   20   22   45                                                  
CONECT   22   21   23   28                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23   77                                                       
CONECT   25   23   26   19                                                  
CONECT   26   25   27   16                                                  
CONECT   27   26                                                            
CONECT   28   22   29   33                                                  
CONECT   29   28   30   44                                                  
CONECT   30   29   31   78                                                  
CONECT   31   30   32   43                                                  
CONECT   32   31   33   35                                                  
CONECT   33   32   34   28                                                  
CONECT   34   33   79                                                       
CONECT   35   32   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   41                                                  
CONECT   38   37   39   80   81                                             
CONECT   39   38   40   82   83                                             
CONECT   40   39   41                                                       
CONECT   41   40   42   43   37                                             
CONECT   42   41   84   85   86                                             
CONECT   43   41   31   87   88                                             
CONECT   44   29   45   89   90                                             
CONECT   45   44   46   21   91                                             
CONECT   46   45   47                                                       
CONECT   47   46   48   92   93                                             
CONECT   48   47   20                                                       
CONECT   49   17   50   12   94                                             
CONECT   50   49   95                                                       
CONECT   51   10   52                                                       
CONECT   52   51   53    7   96                                             
CONECT   53   52   97   98   99                                             
CONECT   54    5   55                                                       
CONECT   55   54   56   57  100                                             
CONECT   56   55  101  102  103                                             
CONECT   57   55   58    3  104                                             
CONECT   58   57  105                                                       
CONECT   59    1                                                            
CONECT   60    1                                                            
CONECT   61    1                                                            
CONECT   62    3                                                            
CONECT   63    4                                                            
CONECT   64    4                                                            
CONECT   65    5                                                            
CONECT   66    7                                                            
CONECT   67    8                                                            
CONECT   68    8                                                            
CONECT   69    9                                                            
CONECT   70    9                                                            
CONECT   71   10                                                            
CONECT   72   12                                                            
CONECT   73   13                                                            
CONECT   74   13                                                            
CONECT   75   14                                                            
CONECT   76   15                                                            
CONECT   77   24                                                            
CONECT   78   30                                                            
CONECT   79   34                                                            
CONECT   80   38                                                            
CONECT   81   38                                                            
CONECT   82   39                                                            
CONECT   83   39                                                            
CONECT   84   42                                                            
CONECT   85   42                                                            
CONECT   86   42                                                            
CONECT   87   43                                                            
CONECT   88   43                                                            
CONECT   89   44                                                            
CONECT   90   44                                                            
CONECT   91   45                                                            
CONECT   92   47                                                            
CONECT   93   47                                                            
CONECT   94   49                                                            
CONECT   95   50                                                            
CONECT   96   52                                                            
CONECT   97   53                                                            
CONECT   98   53                                                            
CONECT   99   53                                                            
CONECT  100   55                                                            
CONECT  101   56                                                            
CONECT  102   56                                                            
CONECT  103   56                                                            
CONECT  104   57                                                            
CONECT  105   58                                                            
MASTER        0    0    0    0    0    0    0    0  105    0  228    0
END

RDKit          3D

105114  0  0  0  0  0  0  0  0999 V2000
   12.3749    0.1193   -2.3814 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0383   -0.0313   -2.6464 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2348    1.0156   -2.2071 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2617    0.4465   -1.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0497   -0.1774   -1.8491 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7866   -1.3584   -1.1839 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5319   -1.4285   -0.6204 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6784   -2.5652   -1.0687 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6091   -2.7942   -0.0302 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2329   -1.4909    0.6628 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3447   -1.8168    1.6865 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0359   -1.4809    1.3776 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2117   -2.7184    1.5580 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1622   -2.5145    2.6760 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5936   -3.6793    2.7827 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6353   -1.3706    2.1843 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0487   -0.2087    1.8879 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5618    0.8480    1.4144 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8604    0.8789    1.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4252    2.0234    0.6885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7845    2.0740    0.4446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5706    0.9438    0.7182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0058   -0.2002    1.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6845   -1.3192    1.5069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6107   -0.2231    1.4559 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9932   -1.3704    1.9622 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6155   -2.4167    2.2303 O   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

C₄₁H₄₇NO₁₆

Average Mass

809.8180 Da

Monoisotopic Mass

809.28948 Da

IUPAC Name

(6S,8S,9R,17R,23S)-2,6,9,30-tetrahydroxy-8-{[(2R,5S,6S)-5-{[(2S,4R,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-23-methyl-11,14,16,24-tetraoxa-27-azaoctacyclo[15.14.1.0^{3,12}.0^{5,10}.0^{13,32}.0^{19,31}.0^{21,29}.0^{23,27}]dotriaconta-1(32),2,5(10),12,19(31),20,29-heptaene-4,28-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

COC1CC(OC2CCC(OC3CC(O)C4=C(OC5=C(C(O)=C6C7=C5OCOC7CC5=CC7=C(C(O)=C65)C(=O)N5CCOC5(C)C7)C4=O)C3O)OC2C)OC(C)C1O

InChI Identifier

InChI=1S/C41H47NO16/c1-15-20(56-25-12-22(50-4)32(44)16(2)55-25)5-6-24(54-15)57-23-11-19(43)28-35(47)31-36(48)30-26-17(9-18-13-41(3)42(7-8-53-41)40(49)27(18)34(26)46)10-21-29(30)38(52-14-51-21)39(31)58-37(28)33(23)45/h9,15-16,19-25,32-33,43-46,48H,5-8,10-14H2,1-4H3

InChI Key

JXSADZFORZMJRI-UHFFFAOYSA-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
Amycolatopsis	NPAtlas	15015727
Amycolatopsis sp. ML630-mF1	Bacteria	KNApSAcK

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	1.43	ALOGPS
logP	2.58	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	7.04	ChemAxon
pKa (Strongest Basic)	-2.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	221.6 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	199.73 m³·mol⁻¹	ChemAxon
Polarizability	86.21 Å³	ChemAxon
Number of Rings	10	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA008562

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8615827

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10440406

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Kigamicin C (NP0005191)

MOL for NP0005191 (Kigamicin C)

3D MOL for NP0005191 (Kigamicin C)

3D SDF for NP0005191 (Kigamicin C)

3D-SDF for NP0005191 (Kigamicin C)

PDB for NP0005191 (Kigamicin C)

3D PDB for NP0005191 (Kigamicin C)

SMILES for NP0005191 (Kigamicin C)

INCHI for NP0005191 (Kigamicin C)

Structure for NP0005191 (Kigamicin C)

3D Structure for NP0005191 (Kigamicin C)