Np mrd loader

Showing NP-Card for FD-594 (NP0023710)

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Record Information
Version1.0
Created at2021-01-06 08:45:52 UTC
Updated at2021-07-15 17:42:29 UTC
NP-MRD IDNP0023710
Secondary Accession NumbersNone
Natural Product Identification
Common NameFD-594
Provided ByNPAtlasNPAtlas Logo
Description FD-594 is found in Streptomyces and Streptomyces sp. TA-0256. It was first documented in 1998 (PMID: 9589063). Based on a literature review very few articles have been published on FD-594 (PMID: 33636028) (PMID: 31943607) (PMID: 21102601) (PMID: 19347912) (PMID: 18841994).
Structure
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MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0023710 (FD-594)


  Mrv1652307042108203D          

123131  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0023710 (FD-594)

     RDKit          3D

123131  0  0  0  0  0  0  0  0999 V2000
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M  END
Download

3D SDF for NP0023710 (FD-594)


  Mrv1652307042108203D          

123131  0  0  0  0            999 V2000
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    9.1622   -1.1255   -2.6308 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9627   -1.3825   -1.6315 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3385    0.9005   -0.1038 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7568    2.2605    0.4054 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0918    1.0681   -0.7734 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9733   -0.2031   -0.8509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1340   -0.8608   -2.0535 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0497    0.1401   -0.0872 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3678   -0.1786   -0.5109 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4757   -0.7702   -1.5898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4336    0.1713    0.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7414   -0.1412   -0.1238 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8937   -0.7744   -1.2955 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6635    1.2465    2.8042 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.2961    2.4965    3.3519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9309    1.4106    2.0950 C   0  0  1  0  0  0  0  0  0  0  0  0
  -10.0182    2.6907    1.4973 O   0  0  0  0  0  0  0  0  0  0  0  0
  -15.2244    1.0080   -0.4373 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.7334    2.2407   -1.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.4846    1.2487   -0.8037 H   0  0  0  0  0  0  0  0  0  0  0  0
  -15.6566   -0.1593   -2.3875 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6382    0.8801   -3.3688 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.6530   -1.2114   -3.6499 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.5680   -0.3038   -2.6028 H   0  0  0  0  0  0  0  0  0  0  0  0
  -14.4369   -2.5522   -1.6106 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1806   -2.4307    0.4042 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9018   -0.7643    0.2665 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.2550    0.3255    1.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5243   -2.0933   -2.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4019   -0.3817   -2.9989 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5391    2.1491   -2.5034 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2203    1.1481   -1.1614 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7815    0.0945   -0.3288 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1766   -2.8796    0.2751 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7073   -2.0661   -0.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3835   -1.3011   -0.1509 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3829    0.8236   -1.4528 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3456    1.7323    0.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5190   -0.1667   -0.7278 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0804    1.1050   -2.5888 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9149    2.6259   -2.1467 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.1815    1.5106    1.8342 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2113    0.7985    2.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0023710

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=O)C3=C(O[H])C4=C(C(OC([H])([H])[H])=C3OC2=C([H])C([H])=C1O[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])(OC([H])([H])[H])C3([H])[H])[C@]([H])(O[H])C2([H])[H])[C@]([H])(O[H])C1([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[H])C1=C4C(O[H])=C2C(=O)O[C@]([H])(C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C2=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C47H56O20/c1-7-8-20-11-19-12-21-31(39(53)30(19)47(57)63-20)33-34(42(56)37(21)51)45(59-6)46-35(41(33)55)40(54)32-24(65-46)9-10-25(38(32)52)64-27-13-22(48)43(17(3)61-27)66-28-14-23(49)44(18(4)62-28)67-29-15-26(58-5)36(50)16(2)60-29/h9-10,12,16-18,20,22-23,26-29,36-37,42-44,48-53,55-56H,7-8,11,13-15H2,1-6H3/t16-,17-,18-,20-,22-,23-,26-,27+,28+,29+,36-,37+,42-,43-,44-/m1/s1

> <INCHI_KEY>
AUXDHORIJUSTHY-SHXGDCNXSA-N

> <FORMULA>
C47H56O20

> <MOLECULAR_WEIGHT>
940.945

> <EXACT_MASS>
940.336494203

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
123

> <JCHEM_AVERAGE_POLARIZABILITY>
100.0952942860106

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
8

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,6S,7R)-6,7,13,15,16-pentahydroxy-12-{[(2S,4R,5S,6R)-4-hydroxy-5-{[(2S,4R,5S,6R)-4-hydroxy-5-{[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-8-methoxy-3-propyl-1,3,4,6,7,14-hexahydro-2,9-dioxahexaphene-1,14-dione

> <ALOGPS_LOGP>
2.37

> <JCHEM_LOGP>
5.501305454999999

> <ALOGPS_LOGS>
-3.51

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.752490761941132

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.036060407378516

> <JCHEM_PKA_STRONGEST_BASIC>
-3.259345566770839

> <JCHEM_POLAR_SURFACE_AREA>
288.28

> <JCHEM_REFRACTIVITY>
228.78020000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.91e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,6S,7R)-6,7,13,15,16-pentahydroxy-12-{[(2S,4R,5S,6R)-4-hydroxy-5-{[(2S,4R,5S,6R)-4-hydroxy-5-{[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-8-methoxy-3-propyl-3,4,6,7-tetrahydro-2,9-dioxahexaphene-1,14-dione

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0023710 (FD-594)

     RDKit          3D

123131  0  0  0  0  0  0  0  0999 V2000
  -14.4830    1.1643   -1.2475 C   0  0  0  0  0  0  0  0  0  0  0  0
  -14.6058    0.2468   -2.4176 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5966   -0.8100   -2.5997 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5108   -1.8842   -1.5942 C   0  0  2  0  0  0  0  0  0  0  0  0
  -13.1862   -1.4523   -0.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.7946   -0.9807   -0.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.4979   -0.0781    0.9037 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2116    0.3630    1.0799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1904   -0.0883    0.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4641   -0.9905   -0.7613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5671   -1.4776   -1.5969 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7943   -1.4176   -0.9075 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1331   -2.3884   -1.9354 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2921   -2.8328   -2.7074 O   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4794   -2.8012   -2.0100 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8140    0.2052    0.6703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5770    0.8877    1.8835 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2659    1.1722    2.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0393    1.8568    3.4256 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8713    1.1397    4.6208 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1989    0.8299    1.4494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9467    1.1103    1.8124 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9000    0.7982    1.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6112    1.1184    1.5618 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5300    0.7529    0.7632 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6603    0.0945   -0.4461 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3328   -0.2960   -1.2729 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6818   -0.3022   -0.9353 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5781   -0.8324   -2.0142 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6924    0.1769   -2.3807 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1781    1.3254   -2.9318 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0023710 (FD-594)

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     -14.483   1.164  -1.248  0.00  0.00           C+0
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HETATM    4  C   UNK     0     -13.511  -1.884  -1.594  0.00  0.00           C+0
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HETATM    6  C   UNK     0     -11.795  -0.981  -0.101  0.00  0.00           C+0
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HETATM    8  C   UNK     0     -10.212   0.363   1.080  0.00  0.00           C+0
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HETATM   72  H   UNK     0     -14.638   0.880  -3.369  0.00  0.00           H+0
HETATM   73  H   UNK     0     -13.653  -1.211  -3.650  0.00  0.00           H+0
HETATM   74  H   UNK     0     -12.568  -0.304  -2.603  0.00  0.00           H+0
HETATM   75  H   UNK     0     -14.437  -2.552  -1.611  0.00  0.00           H+0
HETATM   76  H   UNK     0     -13.181  -2.431   0.404  0.00  0.00           H+0
HETATM   77  H   UNK     0     -13.902  -0.764   0.267  0.00  0.00           H+0
HETATM   78  H   UNK     0     -12.255   0.326   1.589  0.00  0.00           H+0
HETATM   79  H   UNK     0      -8.524  -2.093  -2.359  0.00  0.00           H+0
HETATM   80  H   UNK     0      -6.247   1.803   5.440  0.00  0.00           H+0
HETATM   81  H   UNK     0      -4.824   0.901   4.858  0.00  0.00           H+0
HETATM   82  H   UNK     0      -6.503   0.228   4.534  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.443   1.629   2.488  0.00  0.00           H+0
HETATM   84  H   UNK     0       0.487   0.989   1.086  0.00  0.00           H+0
HETATM   85  H   UNK     0       1.868  -0.730   0.088  0.00  0.00           H+0
HETATM   86  H   UNK     0       2.022  -0.995  -2.972  0.00  0.00           H+0
HETATM   87  H   UNK     0       3.037  -1.769  -1.700  0.00  0.00           H+0
HETATM   88  H   UNK     0       4.402  -0.382  -2.999  0.00  0.00           H+0
HETATM   89  H   UNK     0       3.539   2.149  -2.503  0.00  0.00           H+0
HETATM   90  H   UNK     0       5.220   1.148  -1.161  0.00  0.00           H+0
HETATM   91  H   UNK     0       6.782   0.095  -0.329  0.00  0.00           H+0
HETATM   92  H   UNK     0       6.064  -1.531   1.518  0.00  0.00           H+0
HETATM   93  H   UNK     0       6.177  -2.880   0.275  0.00  0.00           H+0
HETATM   94  H   UNK     0       8.239  -1.433   1.855  0.00  0.00           H+0
HETATM   95  H   UNK     0       8.956  -3.562   0.246  0.00  0.00           H+0
HETATM   96  H   UNK     0       9.707  -2.066  -0.468  0.00  0.00           H+0
HETATM   97  H   UNK     0      11.383  -1.301  -0.151  0.00  0.00           H+0
HETATM   98  H   UNK     0      11.383   0.824  -1.453  0.00  0.00           H+0
HETATM   99  H   UNK     0      11.346   1.732   0.170  0.00  0.00           H+0
HETATM  100  H   UNK     0      13.519  -0.167  -0.728  0.00  0.00           H+0
HETATM  101  H   UNK     0      14.080   1.105  -2.589  0.00  0.00           H+0
HETATM  102  H   UNK     0      14.915   2.626  -2.147  0.00  0.00           H+0
HETATM  103  H   UNK     0      15.445   1.037  -1.415  0.00  0.00           H+0
HETATM  104  H   UNK     0      13.181   1.511   1.834  0.00  0.00           H+0
HETATM  105  H   UNK     0      15.211   0.799   2.248  0.00  0.00           H+0
HETATM  106  H   UNK     0      13.065  -1.522   1.426  0.00  0.00           H+0
HETATM  107  H   UNK     0      12.857   0.490   3.697  0.00  0.00           H+0
HETATM  108  H   UNK     0      12.101  -1.103   3.838  0.00  0.00           H+0
HETATM  109  H   UNK     0      13.923  -0.997   3.636  0.00  0.00           H+0
HETATM  110  H   UNK     0       8.116   0.231  -1.408  0.00  0.00           H+0
HETATM  111  H   UNK     0       9.638  -0.168  -2.981  0.00  0.00           H+0
HETATM  112  H   UNK     0       9.999  -1.781  -2.320  0.00  0.00           H+0
HETATM  113  H   UNK     0       8.656  -1.634  -3.493  0.00  0.00           H+0
HETATM  114  H   UNK     0       3.139   0.191   0.710  0.00  0.00           H+0
HETATM  115  H   UNK     0       4.668   2.651  -0.134  0.00  0.00           H+0
HETATM  116  H   UNK     0       2.979   3.053   0.228  0.00  0.00           H+0
HETATM  117  H   UNK     0       3.965   2.256   1.506  0.00  0.00           H+0
HETATM  118  H   UNK     0      -1.422  -1.155  -2.678  0.00  0.00           H+0
HETATM  119  H   UNK     0      -6.276  -1.087  -2.004  0.00  0.00           H+0
HETATM  120  H   UNK     0      -8.736   0.552   3.677  0.00  0.00           H+0
HETATM  121  H   UNK     0      -7.945   3.115   2.684  0.00  0.00           H+0
HETATM  122  H   UNK     0     -10.787   1.391   2.827  0.00  0.00           H+0
HETATM  123  H   UNK     0     -10.124   2.587   0.503  0.00  0.00           H+0
CONECT    1    2   68   69   70                                             
CONECT    2    1    3   71   72                                             
CONECT    3    2    4   73   74                                             
CONECT    4    3    5   15   75                                             
CONECT    5    4    6   76   77                                             
CONECT    6    5    7   12                                                  
CONECT    7    6    8   78                                                  
CONECT    8    7    9   66                                                  
CONECT    9    8   10   16                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10   79                                                       
CONECT   12   10   13    6                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13    4                                                       
CONECT   16    9   17   62                                                  
CONECT   17   16   18   64                                                  
CONECT   18   17   19   21                                                  
CONECT   19   18   20                                                       
CONECT   20   19   80   81   82                                             
CONECT   21   18   22   61                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24   58                                                  
CONECT   24   23   25   83                                                  
CONECT   25   24   26   84                                                  
CONECT   26   25   27   56                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   55   85                                             
CONECT   29   28   30   86   87                                             
CONECT   30   29   31   32   88                                             
CONECT   31   30   89                                                       
CONECT   32   30   33   53   90                                             
CONECT   33   32   34                                                       
CONECT   34   33   35   52   91                                             
CONECT   35   34   36   92   93                                             
CONECT   36   35   37   38   94                                             
CONECT   37   36   95                                                       
CONECT   38   36   39   50   96                                             
CONECT   39   38   40                                                       
CONECT   40   39   41   49   97                                             
CONECT   41   40   42   98   99                                             
CONECT   42   41   43   45  100                                             
CONECT   43   42   44                                                       
CONECT   44   43  101  102  103                                             
CONECT   45   42   46   47  104                                             
CONECT   46   45  105                                                       
CONECT   47   45   48   49  106                                             
CONECT   48   47  107  108  109                                             
CONECT   49   47   40                                                       
CONECT   50   38   51   52  110                                             
CONECT   51   50  111  112  113                                             
CONECT   52   50   34                                                       
CONECT   53   32   54   55  114                                             
CONECT   54   53  115  116  117                                             
CONECT   55   53   28                                                       
CONECT   56   26   57   58                                                  
CONECT   57   56  118                                                       
CONECT   58   56   59   23                                                  
CONECT   59   58   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59   62   21                                                  
CONECT   62   61   63   16                                                  
CONECT   63   62  119                                                       
CONECT   64   17   65   66  120                                             
CONECT   65   64  121                                                       
CONECT   66   64   67    8  122                                             
CONECT   67   66  123                                                       
CONECT   68    1                                                            
CONECT   69    1                                                            
CONECT   70    1                                                            
CONECT   71    2                                                            
CONECT   72    2                                                            
CONECT   73    3                                                            
CONECT   74    3                                                            
CONECT   75    4                                                            
CONECT   76    5                                                            
CONECT   77    5                                                            
CONECT   78    7                                                            
CONECT   79   11                                                            
CONECT   80   20                                                            
CONECT   81   20                                                            
CONECT   82   20                                                            
CONECT   83   24                                                            
CONECT   84   25                                                            
CONECT   85   28                                                            
CONECT   86   29                                                            
CONECT   87   29                                                            
CONECT   88   30                                                            
CONECT   89   31                                                            
CONECT   90   32                                                            
CONECT   91   34                                                            
CONECT   92   35                                                            
CONECT   93   35                                                            
CONECT   94   36                                                            
CONECT   95   37                                                            
CONECT   96   38                                                            
CONECT   97   40                                                            
CONECT   98   41                                                            
CONECT   99   41                                                            
CONECT  100   42                                                            
CONECT  101   44                                                            
CONECT  102   44                                                            
CONECT  103   44                                                            
CONECT  104   45                                                            
CONECT  105   46                                                            
CONECT  106   47                                                            
CONECT  107   48                                                            
CONECT  108   48                                                            
CONECT  109   48                                                            
CONECT  110   50                                                            
CONECT  111   51                                                            
CONECT  112   51                                                            
CONECT  113   51                                                            
CONECT  114   53                                                            
CONECT  115   54                                                            
CONECT  116   54                                                            
CONECT  117   54                                                            
CONECT  118   57                                                            
CONECT  119   63                                                            
CONECT  120   64                                                            
CONECT  121   65                                                            
CONECT  122   66                                                            
CONECT  123   67                                                            
MASTER        0    0    0    0    0    0    0    0  123    0  262    0
END
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3D PDB for NP0023710 (FD-594)

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SMILES for NP0023710 (FD-594)
[H]OC1=C2C(=O)C3=C(O[H])C4=C(C(OC([H])([H])[H])=C3OC2=C([H])C([H])=C1O[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])(OC([H])([H])[H])C3([H])[H])[C@]([H])(O[H])C2([H])[H])[C@]([H])(O[H])C1([H])[H])[C@@]([H])(O[H])[C@@]([H])(O[H])C1=C4C(O[H])=C2C(=O)O[C@]([H])(C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C2=C1[H]
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INCHI for NP0023710 (FD-594)
InChI=1S/C47H56O20/c1-7-8-20-11-19-12-21-31(39(53)30(19)47(57)63-20)33-34(42(56)37(21)51)45(59-6)46-35(41(33)55)40(54)32-24(65-46)9-10-25(38(32)52)64-27-13-22(48)43(17(3)61-27)66-28-14-23(49)44(18(4)62-28)67-29-15-26(58-5)36(50)16(2)60-29/h9-10,12,16-18,20,22-23,26-29,36-37,42-44,48-53,55-56H,7-8,11,13-15H2,1-6H3/t16-,17-,18-,20-,22-,23-,26-,27+,28+,29+,36-,37+,42-,43-,44-/m1/s1
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View in JSmolView NMR Assignments
SynonymsNot Available
Chemical FormulaC47H56O20
Average Mass940.9450 Da
Monoisotopic Mass940.33649 Da
IUPAC Name(3R,6S,7R)-6,7,13,15,16-pentahydroxy-12-{[(2S,4R,5S,6R)-4-hydroxy-5-{[(2S,4R,5S,6R)-4-hydroxy-5-{[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-8-methoxy-3-propyl-1,3,4,6,7,14-hexahydro-2,9-dioxahexaphene-1,14-dione
Traditional Name(3R,6S,7R)-6,7,13,15,16-pentahydroxy-12-{[(2S,4R,5S,6R)-4-hydroxy-5-{[(2S,4R,5S,6R)-4-hydroxy-5-{[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-8-methoxy-3-propyl-3,4,6,7-tetrahydro-2,9-dioxahexaphene-1,14-dione
CAS Registry NumberNot Available
SMILES
CCCC1CC2=C(C(=O)O1)C(O)=C1C(=C2)C(O)C(O)C2=C(OC)C3=C(C(O)=C12)C(=O)C1=C(O3)C=CC(O[C@H]2C[C@@H](O)[C@H](O[C@H]3C[C@@H](O)[C@H](O[C@H]4C[C@@H](OC)[C@H](O)[C@@H](C)O4)[C@@H](C)O3)[C@@H](C)O2)=C1O
InChI Identifier
InChI=1S/C47H56O20/c1-7-8-20-11-19-12-21-31(39(53)30(19)47(57)63-20)33-34(42(56)37(21)51)45(59-6)46-35(41(33)55)40(54)32-24(65-46)9-10-25(38(32)52)64-27-13-22(48)43(17(3)61-27)66-28-14-23(49)44(18(4)62-28)67-29-15-26(58-5)36(50)16(2)60-29/h9-10,12,16-18,20,22-23,26-29,36-37,42-44,48-53,55-56H,7-8,11,13-15H2,1-6H3/t16-,17-,18-,20?,22-,23-,26-,27+,28+,29+,36-,37?,42?,43-,44-/m1/s1
InChI KeyAUXDHORIJUSTHY-SHXGDCNXSA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
StreptomycesNPAtlas
Streptomyces sp. TA-0256Bacteria
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP2.37ALOGPS
logP5.5ChemAxon
logS-3.5ALOGPS
pKa (Strongest Acidic)8.04ChemAxon
pKa (Strongest Basic)-3.3ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count18ChemAxon
Hydrogen Donor Count8ChemAxon
Polar Surface Area288.28 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity228.78 m³·mol⁻¹ChemAxon
Polarizability100.1 ųChemAxon
Number of Rings9ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
NPAtlas IDNPA001710  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID8095038  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound9919398  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Qiao YF, Okazaki T, Ando T, Mizoue K: Isolation and characterization of a new pyrano[4',3':6,7]naphtho[1,2-b]xanthene antibiotic FD-594. J Antibiot (Tokyo). 1998 Mar;51(3):282-7. doi: 10.7164/antibiotics.51.282. [PubMed:9589063  ] 
  2. Zhu C, Lew CI, Neuhaus GF, Adpressa DA, Zakharov LN, Kaweesa EN, Plitzko B, Loesgen S: Biodiversity, Bioactivity, and Metabolites of High Desert Derived Oregonian Soil Bacteria. Chem Biodivers. 2021 Apr;18(4):e2100046. doi: 10.1002/cbdv.202100046. Epub 2021 Mar 24. [PubMed:33636028  ] 
  3. Xie T, Zheng C, Chen K, He H, Gao S: Asymmetric Total Synthesis of the Complex Polycyclic Xanthone FD-594. Angew Chem Int Ed Engl. 2020 Mar 9;59(11):4360-4364. doi: 10.1002/anie.201915787. Epub 2020 Feb 3. [PubMed:31943607  ] 
  4. Kudo F, Yonezawa T, Komatsubara A, Mizoue K, Eguchi T: Cloning of the biosynthetic gene cluster for naphthoxanthene antibiotic FD-594 from Streptomyces sp. TA-0256. J Antibiot (Tokyo). 2011 Jan;64(1):123-32. doi: 10.1038/ja.2010.145. Epub 2010 Nov 24. [PubMed:21102601  ] 
  5. Masuo R, Ohmori K, Hintermann L, Yoshida S, Suzuki K: First stereoselective total synthesis of FD-594 aglycon. Angew Chem Int Ed Engl. 2009;48(19):3462-5. doi: 10.1002/anie.200806338. [PubMed:19347912  ] 
  6. Hintermann L, Masuo R, Suzuki K: Solvent-controlled leaving-group selectivity in aromatic nucleophilic substitution. Org Lett. 2008 Nov 6;10(21):4859-62. doi: 10.1021/ol801962a. Epub 2008 Oct 9. [PubMed:18841994  ]