NP-MRD: Showing NP-Card for Naquihexcin I (NP0020104)

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Record Information

Version

2.0

Created at

2021-01-06 05:35:53 UTC

Updated at

2021-07-15 17:32:46 UTC

NP-MRD ID

NP0020104

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Naquihexcin I

Provided By

NPAtlas

Description

Naquihexcin I is found in Streptomyces. Based on a literature review very few articles have been published on Naquihexcin I.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307042107503D          

104110  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652307042107503D          

104110  0  0  0  0            999 V2000
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 59104  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0020104

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=O)[C@]3(O[H])[C@@]([H])(O[C@@]([H])(C([H])([H])C(=O)OC([H])([H])[H])C([H])([H])[C@@]3(S[C@]34C(=O)C5=C([H])C([H])=C([H])C(O[H])=C5C(=O)[C@]3(O[H])[C@@]([H])(O[C@@]([H])(C([H])([H])C([H])([H])O[C@@]3([H])O[C@@]([H])(C(=O)OC([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(O[H])[C@]3([H])O[H])C4([H])[H])C([H])([H])[H])C(=O)C2=C([H])C([H])=C1[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C40H44O19S/c1-16-39(52)33(49)25-20(7-5-9-22(25)41)31(47)37(39,14-18(57-16)11-12-56-36-29(46)27(44)28(45)30(59-36)35(51)55-4)60-38-15-19(13-24(43)54-3)58-17(2)40(38,53)34(50)26-21(32(38)48)8-6-10-23(26)42/h5-10,16-19,27-30,36,41-42,44-46,52-53H,11-15H2,1-4H3/t16-,17-,18-,19-,27+,28+,29-,30+,36-,37+,38+,39+,40+/m0/s1

> <INCHI_KEY>
WYDHMMBHPJYTCQ-TVVNOWEWSA-N

> <FORMULA>
C40H44O19S

> <MOLECULAR_WEIGHT>
860.83

> <EXACT_MASS>
860.219750371

> <JCHEM_ACCEPTOR_COUNT>
17

> <JCHEM_ATOM_COUNT>
104

> <JCHEM_AVERAGE_POLARIZABILITY>
82.34391531752388

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl (2R,3R,4R,5S,6S)-6-{2-[(1S,3S,4aS,10aR)-4a-{[(1S,3S,4aS,10aR)-9,10a-dihydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-5,10-dioxo-1H,3H,4H,4aH,5H,10H,10aH-naphtho[2,3-c]pyran-4a-yl]sulfanyl}-9,10a-dihydroxy-1-methyl-5,10-dioxo-1H,3H,4H,4aH,5H,10H,10aH-naphtho[2,3-c]pyran-3-yl]ethoxy}-3,4,5-trihydroxyoxane-2-carboxylate

> <ALOGPS_LOGP>
1.47

> <JCHEM_LOGP>
0.6093152616666677

> <ALOGPS_LOGS>
-3.29

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.370024733036693

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.768531212757716

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6864964047507964

> <JCHEM_POLAR_SURFACE_AREA>
299.40999999999997

> <JCHEM_REFRACTIVITY>
201.8825

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.46e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (2R,3R,4R,5S,6S)-6-{2-[(1S,3S,4aS,10aR)-4a-{[(1S,3S,4aS,10aR)-9,10a-dihydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-5,10-dioxo-1H,3H,4H-naphtho[2,3-c]pyran-4a-yl]sulfanyl}-9,10a-dihydroxy-1-methyl-5,10-dioxo-1H,3H,4H-naphtho[2,3-c]pyran-3-yl]ethoxy}-3,4,5-trihydroxyoxane-2-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

104110  0  0  0  0  0  0  0  0999 V2000
   -7.5216   -3.3336   -3.6331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2792   -2.7970   -2.3570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0477   -2.2790   -1.9985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1488   -2.3095   -2.8737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7787   -1.7142   -0.6621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3301   -1.2455   -0.5485 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9387   -0.1984   -1.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0882    0.8446   -0.7350 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7982    0.1488    0.2098 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4197   -0.6726   -0.4524 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5421    0.2581   -1.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3102    1.0934   -0.1666 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8140    0.8635   -0.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5640    1.6821    0.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9459    1.4941    0.6086 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7988   -0.3534   -0.3094 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9149   -0.2974    1.6041 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4518   -0.3187    3.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3316   -2.1309    0.1152 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0440   -5.2821   -1.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7889    1.9765   -1.6332 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2427    1.7811   -2.7676 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0794    3.3732   -1.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8627    4.3715   -2.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1882    5.6653   -1.9615 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7179    6.0483   -0.7551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9234    5.0481    0.1710 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4522    5.4148    1.3865 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6091    3.7241   -0.1082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8526    2.6419    0.8363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7975    2.8683    2.0479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1542    1.3306    0.2959 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.3819    1.4785   -0.4167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3574    0.2144    1.2412 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6103    0.4488    2.5268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9409   -1.0243    0.7498 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1159    2.1727   -0.4645 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0343    1.2991   -1.3424 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.1732   -2.2318   -0.8349 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3473   -6.4741    0.5592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4010   -6.0490   -1.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
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  5  6  1  0
  6  7  1  0
  7  8  1  0
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 12 13  1  0
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 14 15  1  0
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 18 19  1  0
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 21 22  1  0
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 25 27  1  0
 27 28  1  0
 12 29  1  0
 29 30  1  0
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 32 33  1  6
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 37 38  1  0
 37 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 42 43  1  0
 43 44  2  0
  8 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
 54 56  1  0
 56 57  1  6
 56 58  1  0
 58 59  1  0
 58 60  1  0
 60  6  1  0
 56  8  1  0
 32 10  1  0
 42 36  1  0
 53 47  1  0
 43 10  1  0
 27 16  1  0
  1 61  1  0
  1 62  1  0
  1 63  1  0
  5 64  1  0
  5 65  1  0
  6 66  1  6
  7 67  1  0
  7 68  1  0
 11 69  1  0
 11 70  1  0
 12 71  1  6
 13 72  1  0
 13 73  1  0
 14 74  1  0
 14 75  1  0
 16 76  1  1
 18 77  1  6
 22 78  1  0
 22 79  1  0
 22 80  1  0
 23 81  1  6
 24 82  1  0
 25 83  1  1
 26 84  1  0
 27 85  1  1
 28 86  1  0
 30 87  1  1
 31 88  1  0
 31 89  1  0
 31 90  1  0
 33 91  1  0
 38 92  1  0
 39 93  1  0
 40 94  1  0
 41 95  1  0
 48 96  1  0
 49 97  1  0
 50 98  1  0
 52 99  1  0
 57100  1  0
 58101  1  1
 59102  1  0
 59103  1  0
 59104  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      -7.522  -3.334  -3.633  0.00  0.00           C+0
HETATM    2  O   UNK     0      -7.279  -2.797  -2.357  0.00  0.00           O+0
HETATM    3  C   UNK     0      -6.048  -2.279  -1.999  0.00  0.00           C+0
HETATM    4  O   UNK     0      -5.149  -2.309  -2.874  0.00  0.00           O+0
HETATM    5  C   UNK     0      -5.779  -1.714  -0.662  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.330  -1.246  -0.549  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.939  -0.198  -1.515  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.088   0.845  -0.735  0.00  0.00           C+0
HETATM    9  S   UNK     0      -1.798   0.149   0.210  0.00  0.00           S+0
HETATM   10  C   UNK     0      -0.420  -0.673  -0.452  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.542   0.258  -1.154  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.310   1.093  -0.167  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.814   0.864  -0.309  0.00  0.00           C+0
HETATM   14  C   UNK     0       3.564   1.682   0.685  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.946   1.494   0.609  0.00  0.00           O+0
HETATM   16  C   UNK     0       5.335   0.181   0.858  0.00  0.00           C+0
HETATM   17  O   UNK     0       5.799  -0.353  -0.309  0.00  0.00           O+0
HETATM   18  C   UNK     0       7.141  -0.322  -0.536  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.725   0.982  -0.851  0.00  0.00           C+0
HETATM   20  O   UNK     0       8.960   1.040  -1.067  0.00  0.00           O+0
HETATM   21  O   UNK     0       7.015   2.181  -0.934  0.00  0.00           O+0
HETATM   22  C   UNK     0       7.718   3.395  -1.251  0.00  0.00           C+0
HETATM   23  C   UNK     0       7.947  -0.900   0.616  0.00  0.00           C+0
HETATM   24  O   UNK     0       7.567  -2.197   0.896  0.00  0.00           O+0
HETATM   25  C   UNK     0       7.665  -0.019   1.810  0.00  0.00           C+0
HETATM   26  O   UNK     0       8.223   1.230   1.725  0.00  0.00           O+0
HETATM   27  C   UNK     0       6.181  -0.010   2.067  0.00  0.00           C+0
HETATM   28  O   UNK     0       5.846  -1.255   2.648  0.00  0.00           O+0
HETATM   29  O   UNK     0       0.860   0.999   1.130  0.00  0.00           O+0
HETATM   30  C   UNK     0       0.915  -0.297   1.604  0.00  0.00           C+0
HETATM   31  C   UNK     0       0.452  -0.319   3.040  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.348  -1.322   0.715  0.00  0.00           C+0
HETATM   33  O   UNK     0       1.332  -2.131   0.115  0.00  0.00           O+0
HETATM   34  C   UNK     0      -0.649  -2.232   1.347  0.00  0.00           C+0
HETATM   35  O   UNK     0      -1.094  -2.146   2.505  0.00  0.00           O+0
HETATM   36  C   UNK     0      -1.134  -3.321   0.497  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.546  -4.527   1.069  0.00  0.00           C+0
HETATM   38  O   UNK     0      -1.514  -4.772   2.419  0.00  0.00           O+0
HETATM   39  C   UNK     0      -2.009  -5.515   0.188  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.044  -5.282  -1.168  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.632  -4.084  -1.709  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.166  -3.077  -0.861  0.00  0.00           C+0
HETATM   43  C   UNK     0      -0.744  -1.811  -1.384  0.00  0.00           C+0
HETATM   44  O   UNK     0      -0.639  -1.630  -2.613  0.00  0.00           O+0
HETATM   45  C   UNK     0      -2.789   1.976  -1.633  0.00  0.00           C+0
HETATM   46  O   UNK     0      -2.243   1.781  -2.768  0.00  0.00           O+0
HETATM   47  C   UNK     0      -3.079   3.373  -1.331  0.00  0.00           C+0
HETATM   48  C   UNK     0      -2.863   4.372  -2.281  0.00  0.00           C+0
HETATM   49  C   UNK     0      -3.188   5.665  -1.962  0.00  0.00           C+0
HETATM   50  C   UNK     0      -3.718   6.048  -0.755  0.00  0.00           C+0
HETATM   51  C   UNK     0      -3.923   5.048   0.171  0.00  0.00           C+0
HETATM   52  O   UNK     0      -4.452   5.415   1.387  0.00  0.00           O+0
HETATM   53  C   UNK     0      -3.609   3.724  -0.108  0.00  0.00           C+0
HETATM   54  C   UNK     0      -3.853   2.642   0.836  0.00  0.00           C+0
HETATM   55  O   UNK     0      -3.797   2.868   2.048  0.00  0.00           O+0
HETATM   56  C   UNK     0      -4.154   1.331   0.296  0.00  0.00           C+0
HETATM   57  O   UNK     0      -5.382   1.478  -0.417  0.00  0.00           O+0
HETATM   58  C   UNK     0      -4.357   0.214   1.241  0.00  0.00           C+0
HETATM   59  C   UNK     0      -3.610   0.449   2.527  0.00  0.00           C+0
HETATM   60  O   UNK     0      -3.941  -1.024   0.750  0.00  0.00           O+0
HETATM   61  H   UNK     0      -8.164  -2.617  -4.184  0.00  0.00           H+0
HETATM   62  H   UNK     0      -6.539  -3.347  -4.177  0.00  0.00           H+0
HETATM   63  H   UNK     0      -7.971  -4.349  -3.588  0.00  0.00           H+0
HETATM   64  H   UNK     0      -6.506  -0.948  -0.380  0.00  0.00           H+0
HETATM   65  H   UNK     0      -5.956  -2.564   0.060  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.756  -2.179  -0.864  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.814   0.350  -1.867  0.00  0.00           H+0
HETATM   68  H   UNK     0      -3.375  -0.555  -2.391  0.00  0.00           H+0
HETATM   69  H   UNK     0       1.305  -0.391  -1.686  0.00  0.00           H+0
HETATM   70  H   UNK     0       0.041   0.881  -1.917  0.00  0.00           H+0
HETATM   71  H   UNK     0       1.116   2.173  -0.465  0.00  0.00           H+0
HETATM   72  H   UNK     0       3.034   1.299  -1.342  0.00  0.00           H+0
HETATM   73  H   UNK     0       3.096  -0.180  -0.405  0.00  0.00           H+0
HETATM   74  H   UNK     0       3.409   2.775   0.447  0.00  0.00           H+0
HETATM   75  H   UNK     0       3.184   1.560   1.720  0.00  0.00           H+0
HETATM   76  H   UNK     0       4.369  -0.371   1.082  0.00  0.00           H+0
HETATM   77  H   UNK     0       7.344  -1.010  -1.403  0.00  0.00           H+0
HETATM   78  H   UNK     0       8.422   3.250  -2.105  0.00  0.00           H+0
HETATM   79  H   UNK     0       8.342   3.738  -0.400  0.00  0.00           H+0
HETATM   80  H   UNK     0       7.027   4.196  -1.512  0.00  0.00           H+0
HETATM   81  H   UNK     0       9.001  -0.856   0.321  0.00  0.00           H+0
HETATM   82  H   UNK     0       7.442  -2.661   0.005  0.00  0.00           H+0
HETATM   83  H   UNK     0       8.132  -0.539   2.692  0.00  0.00           H+0
HETATM   84  H   UNK     0       7.525   1.894   2.003  0.00  0.00           H+0
HETATM   85  H   UNK     0       5.887   0.758   2.807  0.00  0.00           H+0
HETATM   86  H   UNK     0       5.492  -1.834   1.917  0.00  0.00           H+0
HETATM   87  H   UNK     0       2.032  -0.523   1.672  0.00  0.00           H+0
HETATM   88  H   UNK     0      -0.598   0.006   3.174  0.00  0.00           H+0
HETATM   89  H   UNK     0       0.737  -1.227   3.582  0.00  0.00           H+0
HETATM   90  H   UNK     0       1.048   0.503   3.547  0.00  0.00           H+0
HETATM   91  H   UNK     0       1.173  -2.232  -0.835  0.00  0.00           H+0
HETATM   92  H   UNK     0      -1.235  -4.254   3.186  0.00  0.00           H+0
HETATM   93  H   UNK     0      -2.347  -6.474   0.559  0.00  0.00           H+0
HETATM   94  H   UNK     0      -2.401  -6.049  -1.865  0.00  0.00           H+0
HETATM   95  H   UNK     0      -1.637  -3.852  -2.759  0.00  0.00           H+0
HETATM   96  H   UNK     0      -2.449   4.102  -3.234  0.00  0.00           H+0
HETATM   97  H   UNK     0      -2.994   6.404  -2.752  0.00  0.00           H+0
HETATM   98  H   UNK     0      -3.945   7.082  -0.589  0.00  0.00           H+0
HETATM   99  H   UNK     0      -4.525   4.869   2.184  0.00  0.00           H+0
HETATM  100  H   UNK     0      -5.990   1.923   0.242  0.00  0.00           H+0
HETATM  101  H   UNK     0      -5.452   0.160   1.535  0.00  0.00           H+0
HETATM  102  H   UNK     0      -4.243   0.967   3.288  0.00  0.00           H+0
HETATM  103  H   UNK     0      -3.347  -0.525   3.029  0.00  0.00           H+0
HETATM  104  H   UNK     0      -2.640   0.964   2.417  0.00  0.00           H+0
CONECT    1    2   61   62   63                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   64   65                                             
CONECT    6    5    7   60   66                                             
CONECT    7    6    8   67   68                                             
CONECT    8    7    9   45   56                                             
CONECT    9    8   10                                                       
CONECT   10    9   11   32   43                                             
CONECT   11   10   12   69   70                                             
CONECT   12   11   13   29   71                                             
CONECT   13   12   14   72   73                                             
CONECT   14   13   15   74   75                                             
CONECT   15   14   16                                                       
CONECT   16   15   17   27   76                                             
CONECT   17   16   18                                                       
CONECT   18   17   19   23   77                                             
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   78   79   80                                             
CONECT   23   18   24   25   81                                             
CONECT   24   23   82                                                       
CONECT   25   23   26   27   83                                             
CONECT   26   25   84                                                       
CONECT   27   25   28   16   85                                             
CONECT   28   27   86                                                       
CONECT   29   12   30                                                       
CONECT   30   29   31   32   87                                             
CONECT   31   30   88   89   90                                             
CONECT   32   30   33   34   10                                             
CONECT   33   32   91                                                       
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   42                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37   92                                                       
CONECT   39   37   40   93                                                  
CONECT   40   39   41   94                                                  
CONECT   41   40   42   95                                                  
CONECT   42   41   43   36                                                  
CONECT   43   42   44   10                                                  
CONECT   44   43                                                            
CONECT   45    8   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   53                                                  
CONECT   48   47   49   96                                                  
CONECT   49   48   50   97                                                  
CONECT   50   49   51   98                                                  
CONECT   51   50   52   53                                                  
CONECT   52   51   99                                                       
CONECT   53   51   54   47                                                  
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57   58    8                                             
CONECT   57   56  100                                                       
CONECT   58   56   59   60  101                                             
CONECT   59   58  102  103  104                                             
CONECT   60   58    6                                                       
CONECT   61    1                                                            
CONECT   62    1                                                            
CONECT   63    1                                                            
CONECT   64    5                                                            
CONECT   65    5                                                            
CONECT   66    6                                                            
CONECT   67    7                                                            
CONECT   68    7                                                            
CONECT   69   11                                                            
CONECT   70   11                                                            
CONECT   71   12                                                            
CONECT   72   13                                                            
CONECT   73   13                                                            
CONECT   74   14                                                            
CONECT   75   14                                                            
CONECT   76   16                                                            
CONECT   77   18                                                            
CONECT   78   22                                                            
CONECT   79   22                                                            
CONECT   80   22                                                            
CONECT   81   23                                                            
CONECT   82   24                                                            
CONECT   83   25                                                            
CONECT   84   26                                                            
CONECT   85   27                                                            
CONECT   86   28                                                            
CONECT   87   30                                                            
CONECT   88   31                                                            
CONECT   89   31                                                            
CONECT   90   31                                                            
CONECT   91   33                                                            
CONECT   92   38                                                            
CONECT   93   39                                                            
CONECT   94   40                                                            
CONECT   95   41                                                            
CONECT   96   48                                                            
CONECT   97   49                                                            
CONECT   98   50                                                            
CONECT   99   52                                                            
CONECT  100   57                                                            
CONECT  101   58                                                            
CONECT  102   59                                                            
CONECT  103   59                                                            
CONECT  104   59                                                            
MASTER        0    0    0    0    0    0    0    0  104    0  220    0
END

RDKit          3D

104110  0  0  0  0  0  0  0  0999 V2000
   -7.5216   -3.3336   -3.6331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2792   -2.7970   -2.3570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0477   -2.2790   -1.9985 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1488   -2.3095   -2.8737 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7787   -1.7142   -0.6621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3301   -1.2455   -0.5485 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9387   -0.1984   -1.5152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0882    0.8446   -0.7350 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7982    0.1488    0.2098 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4197   -0.6726   -0.4524 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5421    0.2581   -1.1540 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3102    1.0934   -0.1666 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8140    0.8635   -0.3087 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5640    1.6821    0.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9459    1.4941    0.6086 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3348    0.1814    0.8581 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7988   -0.3534   -0.3094 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9602    1.0401   -1.0666 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7183    3.3950   -1.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.2227    1.2303    1.7247 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -0.0104    2.0669 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8463   -1.2552    2.6483 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9149   -0.2974    1.6041 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4518   -0.3187    3.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3480   -1.3217    0.7146 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3316   -2.1309    0.1152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6493   -2.2315    1.3473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0937   -2.1461    2.5053 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1337   -3.3205    0.4966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5461   -4.5273    1.0688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5137   -4.7716    2.4192 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0089   -5.5147    0.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0440   -5.2821   -1.1681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6319   -4.0838   -1.7093 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.7975    2.8683    2.0479 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.3574    0.2144    1.2412 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.6103    0.4488    2.5268 C   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
Methyl (2R,3R,4R,5S,6S)-6-{2-[(1S,3S,4as,10ar)-4a-{[(1S,3S,4as,10ar)-9,10a-dihydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-5,10-dioxo-1H,3H,4H,4ah,5H,10H,10ah-naphtho[2,3-c]pyran-4a-yl]sulfanyl}-9,10a-dihydroxy-1-methyl-5,10-dioxo-1H,3H,4H,4ah,5H,10H,10ah-naphtho[2,3-c]pyran-3-yl]ethoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid	Generator
Methyl (2R,3R,4R,5S,6S)-6-{2-[(1S,3S,4as,10ar)-4a-{[(1S,3S,4as,10ar)-9,10a-dihydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-5,10-dioxo-1H,3H,4H,4ah,5H,10H,10ah-naphtho[2,3-c]pyran-4a-yl]sulphanyl}-9,10a-dihydroxy-1-methyl-5,10-dioxo-1H,3H,4H,4ah,5H,10H,10ah-naphtho[2,3-c]pyran-3-yl]ethoxy}-3,4,5-trihydroxyoxane-2-carboxylate	Generator
Methyl (2R,3R,4R,5S,6S)-6-{2-[(1S,3S,4as,10ar)-4a-{[(1S,3S,4as,10ar)-9,10a-dihydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-5,10-dioxo-1H,3H,4H,4ah,5H,10H,10ah-naphtho[2,3-c]pyran-4a-yl]sulphanyl}-9,10a-dihydroxy-1-methyl-5,10-dioxo-1H,3H,4H,4ah,5H,10H,10ah-naphtho[2,3-c]pyran-3-yl]ethoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid	Generator

Chemical Formula

C₄₀H₄₄O₁₉S

Average Mass

860.8300 Da

Monoisotopic Mass

860.21975 Da

IUPAC Name

methyl (2R,3R,4R,5S,6S)-6-{2-[(1S,3S,4aS,10aR)-4a-{[(1S,3S,4aS,10aR)-9,10a-dihydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-5,10-dioxo-1H,3H,4H,4aH,5H,10H,10aH-naphtho[2,3-c]pyran-4a-yl]sulfanyl}-9,10a-dihydroxy-1-methyl-5,10-dioxo-1H,3H,4H,4aH,5H,10H,10aH-naphtho[2,3-c]pyran-3-yl]ethoxy}-3,4,5-trihydroxyoxane-2-carboxylate

Traditional Name

methyl (2R,3R,4R,5S,6S)-6-{2-[(1S,3S,4aS,10aR)-4a-{[(1S,3S,4aS,10aR)-9,10a-dihydroxy-3-(2-methoxy-2-oxoethyl)-1-methyl-5,10-dioxo-1H,3H,4H-naphtho[2,3-c]pyran-4a-yl]sulfanyl}-9,10a-dihydroxy-1-methyl-5,10-dioxo-1H,3H,4H-naphtho[2,3-c]pyran-3-yl]ethoxy}-3,4,5-trihydroxyoxane-2-carboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)C[C@H]1C[C@@]2(S[C@@]34C[C@H](CCO[C@H]5O[C@H]([C@H](O)[C@@H](O)[C@@H]5O)C(=O)OC)O[C@@H](C)[C@@]3(O)C(=O)C3=C(C=CC=C3O)C4=O)C(=O)C3=C(C(O)=CC=C3)C(=O)[C@]2(O)[C@H](C)O1

InChI Identifier

InChI=1S/C40H44O19S/c1-16-39(52)33(49)25-20(7-5-9-22(25)41)31(47)37(39,14-18(57-16)11-12-56-36-29(46)27(44)28(45)30(59-36)35(51)55-4)60-38-15-19(13-24(43)54-3)58-17(2)40(38,53)34(50)26-21(32(38)48)8-6-10-23(26)42/h5-10,16-19,27-30,36,41-42,44-46,52-53H,11-15H2,1-4H3/t16-,17-,18-,19-,27+,28+,29-,30+,36-,37+,38+,39+,40+/m0/s1

InChI Key

WYDHMMBHPJYTCQ-TVVNOWEWSA-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	31310115

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	1.47	ALOGPS
logP	0.61	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	7.77	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	17	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	299.41 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	201.88 m³·mol⁻¹	ChemAxon
Polarizability	82.34 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

NPA025272

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

145721040

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Naquihexcin I (NP0020104)

MOL for NP0020104 (Naquihexcin I)

3D MOL for NP0020104 (Naquihexcin I)

3D SDF for NP0020104 (Naquihexcin I)

3D-SDF for NP0020104 (Naquihexcin I)

PDB for NP0020104 (Naquihexcin I)

3D PDB for NP0020104 (Naquihexcin I)

SMILES for NP0020104 (Naquihexcin I)

INCHI for NP0020104 (Naquihexcin I)

Structure for NP0020104 (Naquihexcin I)

3D Structure for NP0020104 (Naquihexcin I)