NP-MRD: Showing NP-Card for Rhodilunancin B (NP0021202)

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Record Information

Version

2.0

Created at

2021-01-06 06:29:08 UTC

Updated at

2021-07-15 17:35:43 UTC

NP-MRD ID

NP0021202

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Rhodilunancin B

Provided By

NPAtlas

Description

Rhodilunancin B is also known as cosmomycin b. Rhodilunancin B is found in Streptomyces, Streptomyces olindensis and Streptomyces violaceus. Rhodilunancin B was first documented in 1986 (PMID: 3700244). Based on a literature review very few articles have been published on Rhodilunancin B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107583D          

108114  0  0  0  0            999 V2000
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M  END

     RDKit          3D

108114  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652307042107583D          

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M  END
> <DATABASE_ID>
NP0021202

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=O)C3=C(C(=O)C2=C([H])C([H])=C1[H])C(O[H])=C1C(=C3O[H])C([H])([H])C([H])([H])[C@](O[H])(C([H])([H])C([H])([H])[H])[C@]1([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[C@]3([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(O[H])C([H])([H])C3([H])[H])[C@@]([H])(O[H])C2([H])[H])[C@]([H])(N(C([H])([H])[H])C([H])([H])[H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C40H53NO14/c1-7-40(49)14-13-21-30(36(48)32-31(34(21)46)35(47)29-20(33(32)45)9-8-10-24(29)43)39(40)55-27-15-22(41(5)6)37(18(3)51-27)54-28-16-25(44)38(19(4)52-28)53-26-12-11-23(42)17(2)50-26/h8-10,17-19,22-23,25-28,37-39,42-44,46,48-49H,7,11-16H2,1-6H3/t17-,18-,19-,22-,23-,25+,26+,27+,28-,37+,38-,39-,40-/m1/s1

> <INCHI_KEY>
MYQIMJTUIOIEOX-WIDSGDLZSA-N

> <FORMULA>
C40H53NO14

> <MOLECULAR_WEIGHT>
771.857

> <EXACT_MASS>
771.346605391

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
108

> <JCHEM_AVERAGE_POLARIZABILITY>
82.78021527678162

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(7R,8R)-7-{[(2S,4R,5R,6R)-4-(dimethylamino)-5-{[(2R,4S,5S,6R)-4-hydroxy-5-{[(2S,5R,6R)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-8-ethyl-1,6,8,11-tetrahydroxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione

> <ALOGPS_LOGP>
2.63

> <JCHEM_LOGP>
5.012535436829037

> <ALOGPS_LOGS>
-3.36

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
8.755577692245314

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.784926596880529

> <JCHEM_PKA_STRONGEST_BASIC>
8.274543970675508

> <JCHEM_POLAR_SURFACE_AREA>
214.13999999999996

> <JCHEM_REFRACTIVITY>
195.62470000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.35e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(7R,8R)-7-{[(2S,4R,5R,6R)-4-(dimethylamino)-5-{[(2R,4S,5S,6R)-4-hydroxy-5-{[(2S,5R,6R)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-8-ethyl-1,6,8,11-tetrahydroxy-9,10-dihydro-7H-tetracene-5,12-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

108114  0  0  0  0  0  0  0  0999 V2000
   -2.0176   -3.9252   -2.8680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7969   -4.6039   -1.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.8449   -2.4708    0.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.0707   -2.5160    1.1464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3570   -0.6003   -0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4069    0.0911   -0.7225 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7511   -0.4973    0.7747 C   0  0  1  0  0  0  0  0  0  0  0  0
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    3.2551    1.5704    0.9998 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0582   -2.3172    2.4589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6696   -2.4901    0.9217 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7480    1.4426   -1.2027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9265    2.1167   -1.8459 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0521    2.0607   -0.9553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3523    3.3329   -1.4150 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5797    3.9284   -1.1876 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5230    3.2097   -0.4748 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2251    1.9476   -0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1646    1.2280    0.6926 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.6573    0.0102    0.2296 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0900   -4.9003   -0.9786 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6222   -4.1199   -3.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.7253    3.5187   -1.2829 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1703    1.6378    0.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2289    2.0355   -2.4817 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5121   -0.3613   -1.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6499    0.9514   -1.8047 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5210    0.2586   -2.9838 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9873    2.6075    1.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7737    2.6038   -1.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3201    3.7691   -0.0554 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0670    3.7021   -0.6800 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2440   -2.5336    0.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7718   -3.1571    2.4059 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2207   -2.6615    3.1020 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5733   -1.4319    2.8741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6163    3.8951   -1.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8042    4.9230   -1.5493 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4784    3.6953   -0.3075 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.0611    1.6216    0.8745 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  6
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 13  1  0
 12 14  2  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  1  0
 19 20  1  0
 20 21  1  0
 20 22  1  0
 19 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 36 38  1  0
 29 39  1  0
 39 40  1  0
 39 41  1  0
 23 42  1  0
 42 43  1  0
 42 44  1  0
 11 45  1  0
 45 46  2  0
 45 47  1  0
 47 48  2  0
 48 49  1  0
 49 50  2  0
 50 51  1  0
 51 52  1  0
 51 53  2  0
 53 54  1  0
 54 55  2  0
 15  3  1  0
 44 17  1  0
 53 47  1  0
 14  7  1  0
 41 25  1  0
 54 10  1  0
 38 31  1  0
  1 56  1  0
  1 57  1  0
  1 58  1  0
  2 59  1  0
  2 60  1  0
  4 61  1  0
  5 62  1  0
  5 63  1  0
  6 64  1  0
  6 65  1  0
  9 66  1  0
 13 67  1  0
 15 68  1  6
 17 69  1  6
 18 70  1  0
 18 71  1  0
 19 72  1  6
 21 73  1  0
 21 74  1  0
 21 75  1  0
 22 76  1  0
 22 77  1  0
 22 78  1  0
 23 79  1  6
 25 80  1  6
 26 81  1  0
 26 82  1  0
 27 83  1  6
 28 84  1  0
 29 85  1  6
 31 86  1  6
 32 87  1  0
 32 88  1  0
 33 89  1  0
 33 90  1  0
 34 91  1  6
 35 92  1  0
 36 93  1  6
 37 94  1  0
 37 95  1  0
 37 96  1  0
 39 97  1  1
 40 98  1  0
 40 99  1  0
 40100  1  0
 42101  1  6
 43102  1  0
 43103  1  0
 43104  1  0
 48105  1  0
 49106  1  0
 50107  1  0
 52108  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      -2.018  -3.925  -2.868  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.797  -4.604  -1.782  0.00  0.00           C+0
HETATM    3  C   UNK     0      -3.924  -3.810  -1.223  0.00  0.00           C+0
HETATM    4  O   UNK     0      -4.802  -3.543  -2.291  0.00  0.00           O+0
HETATM    5  C   UNK     0      -4.694  -4.646  -0.258  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.530  -3.853   0.713  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.845  -2.471   0.215  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.072  -1.891   0.452  0.00  0.00           C+0
HETATM    9  O   UNK     0      -8.071  -2.516   1.146  0.00  0.00           O+0
HETATM   10  C   UNK     0      -7.357  -0.600  -0.020  0.00  0.00           C+0
HETATM   11  C   UNK     0      -6.407   0.091  -0.723  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.181  -0.500  -0.954  0.00  0.00           C+0
HETATM   13  O   UNK     0      -4.205   0.148  -1.647  0.00  0.00           O+0
HETATM   14  C   UNK     0      -4.889  -1.781  -0.490  0.00  0.00           C+0
HETATM   15  C   UNK     0      -3.575  -2.444  -0.729  0.00  0.00           C+0
HETATM   16  O   UNK     0      -2.787  -2.289   0.311  0.00  0.00           O+0
HETATM   17  C   UNK     0      -1.604  -1.667   0.334  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.687  -0.451   1.288  0.00  0.00           C+0
HETATM   19  C   UNK     0      -0.425   0.383   1.079  0.00  0.00           C+0
HETATM   20  N   UNK     0      -0.205   1.362   2.082  0.00  0.00           N+0
HETATM   21  C   UNK     0       0.007   0.946   3.407  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.285   2.625   1.679  0.00  0.00           C+0
HETATM   23  C   UNK     0       0.751  -0.497   0.775  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.839  -0.087   1.542  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.955   0.265   0.767  0.00  0.00           C+0
HETATM   26  C   UNK     0       4.080  -0.678   1.143  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.270  -0.348   0.316  0.00  0.00           C+0
HETATM   28  O   UNK     0       6.414  -0.878   0.930  0.00  0.00           O+0
HETATM   29  C   UNK     0       5.409   1.093  -0.041  0.00  0.00           C+0
HETATM   30  O   UNK     0       6.715   1.458   0.375  0.00  0.00           O+0
HETATM   31  C   UNK     0       7.521   1.871  -0.653  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.989   3.281  -0.376  0.00  0.00           C+0
HETATM   33  C   UNK     0       9.344   3.211   0.304  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.342   2.655  -0.699  0.00  0.00           C+0
HETATM   35  O   UNK     0      11.425   2.069  -0.076  0.00  0.00           O+0
HETATM   36  C   UNK     0       9.634   1.630  -1.538  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.626   0.548  -1.903  0.00  0.00           C+0
HETATM   38  O   UNK     0       8.645   1.037  -0.754  0.00  0.00           O+0
HETATM   39  C   UNK     0       4.467   2.038   0.602  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.162   3.153  -0.421  0.00  0.00           C+0
HETATM   41  O   UNK     0       3.255   1.570   1.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       0.556  -1.951   1.052  0.00  0.00           C+0
HETATM   43  C   UNK     0       1.058  -2.317   2.459  0.00  0.00           C+0
HETATM   44  O   UNK     0      -0.670  -2.490   0.922  0.00  0.00           O+0
HETATM   45  C   UNK     0      -6.748   1.443  -1.203  0.00  0.00           C+0
HETATM   46  O   UNK     0      -5.926   2.117  -1.846  0.00  0.00           O+0
HETATM   47  C   UNK     0      -8.052   2.061  -0.955  0.00  0.00           C+0
HETATM   48  C   UNK     0      -8.352   3.333  -1.415  0.00  0.00           C+0
HETATM   49  C   UNK     0      -9.580   3.928  -1.188  0.00  0.00           C+0
HETATM   50  C   UNK     0     -10.523   3.210  -0.475  0.00  0.00           C+0
HETATM   51  C   UNK     0     -10.225   1.948  -0.019  0.00  0.00           C+0
HETATM   52  O   UNK     0     -11.165   1.228   0.693  0.00  0.00           O+0
HETATM   53  C   UNK     0      -8.997   1.348  -0.245  0.00  0.00           C+0
HETATM   54  C   UNK     0      -8.657   0.010   0.230  0.00  0.00           C+0
HETATM   55  O   UNK     0      -9.511  -0.652   0.880  0.00  0.00           O+0
HETATM   56  H   UNK     0      -1.344  -4.656  -3.360  0.00  0.00           H+0
HETATM   57  H   UNK     0      -2.707  -3.564  -3.691  0.00  0.00           H+0
HETATM   58  H   UNK     0      -1.425  -3.069  -2.568  0.00  0.00           H+0
HETATM   59  H   UNK     0      -2.090  -4.900  -0.979  0.00  0.00           H+0
HETATM   60  H   UNK     0      -3.157  -5.566  -2.209  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.622  -4.120  -3.062  0.00  0.00           H+0
HETATM   62  H   UNK     0      -5.369  -5.345  -0.793  0.00  0.00           H+0
HETATM   63  H   UNK     0      -4.034  -5.327   0.358  0.00  0.00           H+0
HETATM   64  H   UNK     0      -6.453  -4.423   0.926  0.00  0.00           H+0
HETATM   65  H   UNK     0      -5.031  -3.737   1.714  0.00  0.00           H+0
HETATM   66  H   UNK     0      -8.004  -3.415   1.536  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.126   1.010  -2.072  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.133  -1.938  -1.615  0.00  0.00           H+0
HETATM   69  H   UNK     0      -1.205  -1.250  -0.582  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.807  -0.810   2.317  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.611   0.081   1.002  0.00  0.00           H+0
HETATM   72  H   UNK     0      -0.638   0.954   0.123  0.00  0.00           H+0
HETATM   73  H   UNK     0       1.081   1.099   3.722  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.556   1.657   4.083  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.311  -0.059   3.666  0.00  0.00           H+0
HETATM   76  H   UNK     0       1.183   2.921   2.297  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.424   3.471   1.809  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.653   2.580   0.628  0.00  0.00           H+0
HETATM   79  H   UNK     0       1.098  -0.397  -0.298  0.00  0.00           H+0
HETATM   80  H   UNK     0       2.726   0.139  -0.312  0.00  0.00           H+0
HETATM   81  H   UNK     0       3.746  -1.694   0.887  0.00  0.00           H+0
HETATM   82  H   UNK     0       4.277  -0.622   2.231  0.00  0.00           H+0
HETATM   83  H   UNK     0       5.185  -0.919  -0.660  0.00  0.00           H+0
HETATM   84  H   UNK     0       6.380  -1.854   0.814  0.00  0.00           H+0
HETATM   85  H   UNK     0       5.427   1.258  -1.143  0.00  0.00           H+0
HETATM   86  H   UNK     0       7.019   1.869  -1.642  0.00  0.00           H+0
HETATM   87  H   UNK     0       7.280   3.740   0.339  0.00  0.00           H+0
HETATM   88  H   UNK     0       8.031   3.896  -1.300  0.00  0.00           H+0
HETATM   89  H   UNK     0       9.255   2.536   1.163  0.00  0.00           H+0
HETATM   90  H   UNK     0       9.633   4.209   0.668  0.00  0.00           H+0
HETATM   91  H   UNK     0      10.725   3.519  -1.283  0.00  0.00           H+0
HETATM   92  H   UNK     0      11.170   1.638   0.766  0.00  0.00           H+0
HETATM   93  H   UNK     0       9.229   2.035  -2.482  0.00  0.00           H+0
HETATM   94  H   UNK     0      10.512  -0.361  -1.269  0.00  0.00           H+0
HETATM   95  H   UNK     0      11.650   0.951  -1.805  0.00  0.00           H+0
HETATM   96  H   UNK     0      10.521   0.259  -2.984  0.00  0.00           H+0
HETATM   97  H   UNK     0       4.987   2.607   1.432  0.00  0.00           H+0
HETATM   98  H   UNK     0       3.774   2.604  -1.325  0.00  0.00           H+0
HETATM   99  H   UNK     0       3.320   3.769  -0.055  0.00  0.00           H+0
HETATM  100  H   UNK     0       5.067   3.702  -0.680  0.00  0.00           H+0
HETATM  101  H   UNK     0       1.244  -2.534   0.358  0.00  0.00           H+0
HETATM  102  H   UNK     0       1.772  -3.157   2.406  0.00  0.00           H+0
HETATM  103  H   UNK     0       0.221  -2.662   3.102  0.00  0.00           H+0
HETATM  104  H   UNK     0       1.573  -1.432   2.874  0.00  0.00           H+0
HETATM  105  H   UNK     0      -7.616   3.895  -1.971  0.00  0.00           H+0
HETATM  106  H   UNK     0      -9.804   4.923  -1.549  0.00  0.00           H+0
HETATM  107  H   UNK     0     -11.478   3.695  -0.308  0.00  0.00           H+0
HETATM  108  H   UNK     0     -12.061   1.622   0.875  0.00  0.00           H+0
CONECT    1    2   56   57   58                                             
CONECT    2    1    3   59   60                                             
CONECT    3    2    4    5   15                                             
CONECT    4    3   61                                                       
CONECT    5    3    6   62   63                                             
CONECT    6    5    7   64   65                                             
CONECT    7    6    8   14                                                  
CONECT    8    7    9   10                                                  
CONECT    9    8   66                                                       
CONECT   10    8   11   54                                                  
CONECT   11   10   12   45                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12   67                                                       
CONECT   14   12   15    7                                                  
CONECT   15   14   16    3   68                                             
CONECT   16   15   17                                                       
CONECT   17   16   18   44   69                                             
CONECT   18   17   19   70   71                                             
CONECT   19   18   20   23   72                                             
CONECT   20   19   21   22                                                  
CONECT   21   20   73   74   75                                             
CONECT   22   20   76   77   78                                             
CONECT   23   19   24   42   79                                             
CONECT   24   23   25                                                       
CONECT   25   24   26   41   80                                             
CONECT   26   25   27   81   82                                             
CONECT   27   26   28   29   83                                             
CONECT   28   27   84                                                       
CONECT   29   27   30   39   85                                             
CONECT   30   29   31                                                       
CONECT   31   30   32   38   86                                             
CONECT   32   31   33   87   88                                             
CONECT   33   32   34   89   90                                             
CONECT   34   33   35   36   91                                             
CONECT   35   34   92                                                       
CONECT   36   34   37   38   93                                             
CONECT   37   36   94   95   96                                             
CONECT   38   36   31                                                       
CONECT   39   29   40   41   97                                             
CONECT   40   39   98   99  100                                             
CONECT   41   39   25                                                       
CONECT   42   23   43   44  101                                             
CONECT   43   42  102  103  104                                             
CONECT   44   42   17                                                       
CONECT   45   11   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   53                                                  
CONECT   48   47   49  105                                                  
CONECT   49   48   50  106                                                  
CONECT   50   49   51  107                                                  
CONECT   51   50   52   53                                                  
CONECT   52   51  108                                                       
CONECT   53   51   54   47                                                  
CONECT   54   53   55   10                                                  
CONECT   55   54                                                            
CONECT   56    1                                                            
CONECT   57    1                                                            
CONECT   58    1                                                            
CONECT   59    2                                                            
CONECT   60    2                                                            
CONECT   61    4                                                            
CONECT   62    5                                                            
CONECT   63    5                                                            
CONECT   64    6                                                            
CONECT   65    6                                                            
CONECT   66    9                                                            
CONECT   67   13                                                            
CONECT   68   15                                                            
CONECT   69   17                                                            
CONECT   70   18                                                            
CONECT   71   18                                                            
CONECT   72   19                                                            
CONECT   73   21                                                            
CONECT   74   21                                                            
CONECT   75   21                                                            
CONECT   76   22                                                            
CONECT   77   22                                                            
CONECT   78   22                                                            
CONECT   79   23                                                            
CONECT   80   25                                                            
CONECT   81   26                                                            
CONECT   82   26                                                            
CONECT   83   27                                                            
CONECT   84   28                                                            
CONECT   85   29                                                            
CONECT   86   31                                                            
CONECT   87   32                                                            
CONECT   88   32                                                            
CONECT   89   33                                                            
CONECT   90   33                                                            
CONECT   91   34                                                            
CONECT   92   35                                                            
CONECT   93   36                                                            
CONECT   94   37                                                            
CONECT   95   37                                                            
CONECT   96   37                                                            
CONECT   97   39                                                            
CONECT   98   40                                                            
CONECT   99   40                                                            
CONECT  100   40                                                            
CONECT  101   42                                                            
CONECT  102   43                                                            
CONECT  103   43                                                            
CONECT  104   43                                                            
CONECT  105   48                                                            
CONECT  106   49                                                            
CONECT  107   50                                                            
CONECT  108   52                                                            
MASTER        0    0    0    0    0    0    0    0  108    0  228    0
END

RDKit          3D

108114  0  0  0  0  0  0  0  0999 V2000
   -2.0176   -3.9252   -2.8680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7969   -4.6039   -1.7816 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9238   -3.8103   -1.2228 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8019   -3.5435   -2.2910 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6936   -4.6457   -0.2581 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5302   -3.8526    0.7130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8449   -2.4708    0.2147 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0720   -1.8911    0.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0707   -2.5160    1.1464 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3570   -0.6003   -0.0197 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4069    0.0911   -0.7225 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1805   -0.4996   -0.9543 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2049    0.1483   -1.6469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8892   -1.7807   -0.4897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5750   -2.4436   -0.7291 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7873   -2.2894    0.3113 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

Value	Source
Cosmomycin b	MeSH

Chemical Formula

C₄₀H₅₃NO₁₄

Average Mass

771.8570 Da

Monoisotopic Mass

771.34661 Da

IUPAC Name

(7R,8R)-7-{[(2S,4R,5R,6R)-4-(dimethylamino)-5-{[(2R,4S,5S,6R)-4-hydroxy-5-{[(2S,5R,6R)-5-hydroxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-8-ethyl-1,6,8,11-tetrahydroxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

CC[C@@]1(O)CCC2=C(O)C3=C(C(O)=C2[C@H]1OC1CC(C(OC2CC(O)C(OC4CCC(O)C(C)O4)C(C)O2)C(C)O1)N(C)C)C(=O)C1=C(C(O)=CC=C1)C3=O

InChI Identifier

InChI=1S/C40H53NO14/c1-7-40(49)14-13-21-30(36(48)32-31(34(21)46)35(47)29-20(33(32)45)9-8-10-24(29)43)39(40)55-27-15-22(41(5)6)37(18(3)51-27)54-28-16-25(44)38(19(4)52-28)53-26-12-11-23(42)17(2)50-26/h8-10,17-19,22-23,25-28,37-39,42-44,46,48-49H,7,11-16H2,1-6H3/t17?,18?,19?,22?,23?,25?,26?,27?,28?,37?,38?,39-,40-/m1/s1

InChI Key

MYQIMJTUIOIEOX-WIDSGDLZSA-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	3700244
Streptomyces olindensis	LOTUS Database	35616633
Streptomyces violaceus	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	2.63	ALOGPS
logP	5.01	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	7.78	ChemAxon
pKa (Strongest Basic)	8.27	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	214.14 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	195.62 m³·mol⁻¹	ChemAxon
Polarizability	82.78 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

NPA020858

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78445720

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139589016

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Li M, Chen YL: Structural studies on rhodilunancins A and B. J Antibiot (Tokyo). 1986 Mar;39(3):430-6. doi: 10.7164/antibiotics.39.430. [PubMed:3700244 ]

Showing NP-Card for Rhodilunancin B (NP0021202)

MOL for NP0021202 (Rhodilunancin B)

3D MOL for NP0021202 (Rhodilunancin B)

3D SDF for NP0021202 (Rhodilunancin B)

3D-SDF for NP0021202 (Rhodilunancin B)

PDB for NP0021202 (Rhodilunancin B)

3D PDB for NP0021202 (Rhodilunancin B)

SMILES for NP0021202 (Rhodilunancin B)

INCHI for NP0021202 (Rhodilunancin B)

Structure for NP0021202 (Rhodilunancin B)

3D Structure for NP0021202 (Rhodilunancin B)