NP-MRD: Showing NP-Card for Saquayamycin D (NP0061928)

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Record Information

Version

2.0

Created at

2022-04-28 06:37:04 UTC

Updated at

2022-04-28 06:37:04 UTC

NP-MRD ID

NP0061928

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Saquayamycin D

Description

(3S,4aS,12bS)-9-[(1S,3S,5S,8R,10S,12R,14S)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.0³,⁸]Tetradecan-12-yl]-4a,8,12b-trihydroxy-3-methyl-3-{[(2S,5S,6R)-6-methyl-5-{[(2S,6S)-6-methyl-5-oxooxan-2-yl]oxy}oxan-2-yl]oxy}-1,2,3,4,4a,7,12,12b-octahydrotetraphene-1,7,12-trione belongs to the class of organic compounds known as angucyclines. These are polyketides with a structure based on then benz[a]anthracene skeleton, with the particularity that the central ring of the anthracene moiety is a para-quinone. Saquayamycin D is found in Streptomyces nodosus MH190-16F3. Based on a literature review very few articles have been published on (3S,4aS,12bS)-9-[(1S,3S,5S,8R,10S,12R,14S)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.0³,⁸]Tetradecan-12-yl]-4a,8,12b-trihydroxy-3-methyl-3-{[(2S,5S,6R)-6-methyl-5-{[(2S,6S)-6-methyl-5-oxooxan-2-yl]oxy}oxan-2-yl]oxy}-1,2,3,4,4a,7,12,12b-octahydrotetraphene-1,7,12-trione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282208372D          

 59 67  0  0  1  0            999 V2000
   10.1660   -0.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7061   -1.3025    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4361    0.1007    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8960    0.7243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0859    0.5684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8158   -0.2111    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3559   -0.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0057   -0.3671    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4656    0.2566    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7356    1.0361    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5458    1.1921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1955    1.6598    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3854    1.5039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1154    0.7243    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6555    0.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3052    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7651    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2251   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0352   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8748    0.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048   -0.6789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3347    0.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048    1.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4149    1.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850    2.4393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0647    2.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546    1.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845    1.1921    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5246    0.5684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0647   -0.0552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7946   -0.8348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957    0.2566    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1744    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7378   -0.2614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6102   -1.0765    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1594   -1.3736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2870   -2.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3551   -2.7067    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1248   -2.4096    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2523   -1.5945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7669   -2.9276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2276   -3.5217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8697   -4.0397    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7422   -4.8548    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3843   -5.3728    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1539   -5.0757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7960   -5.5937    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2815   -4.2606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6394   -3.7426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2567   -6.1879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8842    0.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444    1.8157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0352    1.9716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4656    2.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2462    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  1  7  1  0  0  0  0
  6  8  1  1  0  0  0
  9  8  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
  5 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  9 15  1  0  0  0  0
 14 16  1  6  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 18 26  1  0  0  0  0
 26 27  2  0  0  0  0
 25 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 24 31  1  0  0  0  0
 31 32  1  6  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 30 37  1  0  0  0  0
 36 38  1  1  0  0  0
 39 38  1  1  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 39 44  1  0  0  0  0
 43 45  1  1  0  0  0
 42 46  1  6  0  0  0
 47 46  1  1  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  2  0  0  0  0
 50 52  1  0  0  0  0
 52 53  1  0  0  0  0
 47 53  1  0  0  0  0
 49 54  1  1  0  0  0
 36 55  1  6  0  0  0
 30 56  1  1  0  0  0
 17 57  1  0  0  0  0
 12 58  1  1  0  0  0
  3 59  1  1  0  0  0
M  END

     RDKit          3D

109117  0  0  0  0  0  0  0  0999 V2000
  -12.1448   -0.2326    4.2986 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.8488   -0.7641    2.8898 C   0  0  2  0  0  0  0  0  0  0  0  0
  -10.5063   -0.6050    2.6803 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.1632    0.0972    1.5272 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.7929    0.0803    1.4355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2838   -0.5915    0.3417 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.5585    0.4866   -0.4832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4653    0.9770    0.4874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4798   -0.1702    0.5352 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1887   -0.5543   -0.7134 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8651   -0.6463   -1.1364 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0241   -1.1817   -2.5932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0781   -1.6459   -0.4086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7268   -1.1731   -0.0189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1935   -1.6689    0.9418 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1377   -0.1050   -0.8616 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3804   -0.4639   -2.2431 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2831    0.1386   -0.8197 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7087    1.3644   -1.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2138    2.5004   -1.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0426    1.0640   -0.6367 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.4101   -0.3150   -0.9013 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1443   -0.9307   -1.0073 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.9449   -1.3786    0.0156 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2627   -1.0671   -0.2161 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.1555   -1.5111    0.9150 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5462   -0.3161    1.6915 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6211   -0.3043    2.2694 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6547    0.8578    1.7754 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5474    0.6474    2.7873 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0997    1.2150    0.5549 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4779    0.3997   -0.4853 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.6811    0.7381   -1.5904 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3533    0.5586   -1.1930 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4199    1.1317   -2.2375 C   0  0  2  0  0  0  0  0  0  0  0  0
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   11.5964   -1.6146   -1.1305 H   0  0  0  0  0  0  0  0  0  0  0  0
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   12.2458    1.7460    2.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
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   10.4471    1.4809    3.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
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 50101  1  0
M  END


  Mrv1652304282208372D          

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M  END
> <DATABASE_ID>
NP0061928

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1O[C@H](CC[C@@H]1O[C@@H]1CCC(=O)[C@H](C)O1)O[C@]1(C)CC(=O)[C@]2(O)C3=C(C=C[C@@]2(O)C1)C(=O)C1=C(C=CC([C@H]2C[C@@H]4O[C@@H]5CC(=O)[C@H](C)O[C@@H]5O[C@H]4[C@H](C)O2)=C1O)C3=O

> <INCHI_IDENTIFIER>
InChI=1S/C43H50O16/c1-18-25(44)8-10-32(53-18)57-27-9-11-33(54-20(27)3)59-41(5)16-31(46)43(51)35-24(12-13-42(43,50)17-41)37(48)34-23(38(35)49)7-6-22(36(34)47)28-15-29-39(21(4)52-28)58-40-30(56-29)14-26(45)19(2)55-40/h6-7,12-13,18-21,27-30,32-33,39-40,47,50-51H,8-11,14-17H2,1-5H3/t18-,19-,20+,21-,27-,28+,29-,30+,32+,33-,39-,40+,41+,42+,43-/m0/s1

> <INCHI_KEY>
XZOQKDMLEUWFDT-KWNHEASXSA-N

> <FORMULA>
C43H50O16

> <MOLECULAR_WEIGHT>
822.857

> <EXACT_MASS>
822.30988553

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
109

> <JCHEM_AVERAGE_POLARIZABILITY>
85.93314808182518

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,4aS,12bS)-9-[(1S,3S,5S,8R,10S,12R,14S)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.0^{3,8}]tetradecan-12-yl]-4a,8,12b-trihydroxy-3-methyl-3-{[(2S,5S,6R)-6-methyl-5-{[(2S,6S)-6-methyl-5-oxooxan-2-yl]oxy}oxan-2-yl]oxy}-1,2,3,4,4a,7,12,12b-octahydrotetraphene-1,7,12-trione

> <ALOGPS_LOGP>
2.95

> <JCHEM_LOGP>
3.0836691393333315

> <ALOGPS_LOGS>
-4.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.154842200566106

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.789802378834701

> <JCHEM_PKA_STRONGEST_BASIC>
-3.714666142144428

> <JCHEM_POLAR_SURFACE_AREA>
219.87999999999994

> <JCHEM_REFRACTIVITY>
203.25390000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,4aS,12bS)-9-[(1S,3S,5S,8R,10S,12R,14S)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.0^{3,8}]tetradecan-12-yl]-4a,8,12b-trihydroxy-3-methyl-3-{[(2S,5S,6R)-6-methyl-5-{[(2S,6S)-6-methyl-5-oxooxan-2-yl]oxy}oxan-2-yl]oxy}-2,4-dihydrotetraphene-1,7,12-trione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0      18.977  -1.267   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      19.985  -2.431   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      19.481   0.188   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      18.473   1.352   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      16.960   1.061   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      16.456  -0.394   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.464  -1.558   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      14.944  -0.685   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      13.936   0.479   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.440   1.934   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      15.952   2.225   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      13.432   3.098   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      11.919   2.807   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      11.415   1.352   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.424   0.188   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       9.903   1.061   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.895   2.225   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.383   1.934   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.879   0.479   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.887  -0.685   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       9.399  -0.394   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.366   0.188   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       4.862  -1.267   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.358   1.352   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.862   2.807   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.375   3.098   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       6.879   4.553   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       3.854   3.971   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.342   3.680   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.838   2.225   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       2.846   1.061   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       3.854  -0.103   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       2.342  -0.394   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       3.350  -1.558   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       0.830  -0.685   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -0.179   0.479   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.326   1.934   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -1.377  -0.488   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -1.139  -2.009   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       0.298  -2.564   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       0.536  -4.085   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      -0.663  -5.052   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      -2.100  -4.498   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -2.338  -2.976   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -3.298  -5.465   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      -0.425  -6.574   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -1.623  -7.541   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      -1.385  -9.062   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      -2.584 -10.029   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      -4.021  -9.475   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -5.219 -10.442   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -4.259  -7.953   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      -3.060  -6.986   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      -2.346 -11.551   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -1.650   0.932   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0       0.830   3.389   0.000  0.00  0.00           O+0
HETATM   57  O   UNK     0       9.399   3.680   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0      13.936   4.553   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      20.993   0.479   0.000  0.00  0.00           C+0
CONECT    1    2    3    7                                                  
CONECT    2    1                                                            
CONECT    3    1    4   59                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   11                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6    1                                                       
CONECT    8    6    9                                                       
CONECT    9    8   10   15                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10    5                                                       
CONECT   12   10   13   58                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14    9                                                       
CONECT   16   14   17   21                                                  
CONECT   17   16   18   57                                                  
CONECT   18   17   19   26                                                  
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20   16                                                       
CONECT   22   19   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   31                                                  
CONECT   25   24   26   28                                                  
CONECT   26   25   18   27                                                  
CONECT   27   26                                                            
CONECT   28   25   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   37   56                                             
CONECT   31   30   24   32   33                                             
CONECT   32   31                                                            
CONECT   33   31   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37   38   55                                             
CONECT   37   36   30                                                       
CONECT   38   36   39                                                       
CONECT   39   38   40   44                                                  
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43   46                                                  
CONECT   43   42   44   45                                                  
CONECT   44   43   39                                                       
CONECT   45   43                                                            
CONECT   46   42   47                                                       
CONECT   47   46   48   53                                                  
CONECT   48   47   49                                                       
CONECT   49   48   50   54                                                  
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53                                                       
CONECT   53   52   47                                                       
CONECT   54   49                                                            
CONECT   55   36                                                            
CONECT   56   30                                                            
CONECT   57   17                                                            
CONECT   58   12                                                            
CONECT   59    3                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  134    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₃H₅₀O₁₆

Average Mass

822.8570 Da

Monoisotopic Mass

822.30989 Da

IUPAC Name

(3S,4aS,12bS)-9-[(1S,3S,5S,8R,10S,12R,14S)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.0^{3,8}]tetradecan-12-yl]-4a,8,12b-trihydroxy-3-methyl-3-{[(2S,5S,6R)-6-methyl-5-{[(2S,6S)-6-methyl-5-oxooxan-2-yl]oxy}oxan-2-yl]oxy}-1,2,3,4,4a,7,12,12b-octahydrotetraphene-1,7,12-trione

Traditional Name

CAS Registry Number

Not Available

SMILES

C[C@H]1O[C@H](CC[C@@H]1O[C@@H]1CCC(=O)[C@H](C)O1)O[C@]1(C)CC(=O)[C@]2(O)C3=C(C=C[C@@]2(O)C1)C(=O)C1=C(C=CC([C@H]2C[C@@H]4O[C@@H]5CC(=O)[C@H](C)O[C@@H]5O[C@H]4[C@H](C)O2)=C1O)C3=O

InChI Identifier

InChI=1S/C43H50O16/c1-18-25(44)8-10-32(53-18)57-27-9-11-33(54-20(27)3)59-41(5)16-31(46)43(51)35-24(12-13-42(43,50)17-41)37(48)34-23(38(35)49)7-6-22(36(34)47)28-15-29-39(21(4)52-28)58-40-30(56-29)14-26(45)19(2)55-40/h6-7,12-13,18-21,27-30,32-33,39-40,47,50-51H,8-11,14-17H2,1-5H3/t18-,19-,20+,21-,27-,28+,29-,30+,32+,33-,39-,40+,41+,42+,43-/m0/s1

InChI Key

XZOQKDMLEUWFDT-KWNHEASXSA-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 nodosus MH190-16F3	Bacteria	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as angucyclines. These are polyketides with a structure based on then benz[a]anthracene skeleton, with the particularity that the central ring of the anthracene moiety is a para-quinone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Angucyclines

Sub Class

Not Available

Direct Parent

Angucyclines

Alternative Parents

Substituents

Angucycline core
Hydroxyanthraquinone
Anthraquinone
9,10-anthraquinone
Pyranodioxin
Naphthalene
Aryl ketone
Quinone
1-hydroxy-4-unsubstituted benzenoid
Benzenoid
Oxane
Para-dioxane
Vinylogous acid
Tertiary alcohol
Cyclic alcohol
Cyclic ketone
Ketone
1,2-diol
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Dialkyl ether
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	2.95	ALOGPS
logP	3.08	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	7.79	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	219.88 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	203.25 m³·mol⁻¹	ChemAxon
Polarizability	85.93 Å³	ChemAxon
Number of Rings	9	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

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

162892959

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Saquayamycin D (NP0061928)

MOL for NP0061928 (Saquayamycin D)

3D MOL for NP0061928 (Saquayamycin D)

3D SDF for NP0061928 (Saquayamycin D)

3D-SDF for NP0061928 (Saquayamycin D)

PDB for NP0061928 (Saquayamycin D)

3D PDB for NP0061928 (Saquayamycin D)

SMILES for NP0061928 (Saquayamycin D)

INCHI for NP0061928 (Saquayamycin D)

Structure for NP0061928 (Saquayamycin D)

3D Structure for NP0061928 (Saquayamycin D)