NP-MRD: Showing NP-Card for Saquayamycin A (NP0021289)

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Record Information

Version

2.0

Created at

2021-01-06 06:33:07 UTC

Updated at

2021-07-15 17:35:57 UTC

NP-MRD ID

NP0021289

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Saquayamycin A

Provided By

NPAtlas

Description

Saquayamycin A is found in Streptomyces and Streptomyces nodosus. Saquayamycin A was first documented in 1985 (PMID: 3840796). Based on a literature review very few articles have been published on (3R,4aR,12bS)-4a,8,12b-trihydroxy-9-[(2R,4R,5S,6R)-4-hydroxy-6-methyl-5-{[(2R,6S)-6-methyl-5-oxo-5,6-dihydro-2H-pyran-2-yl]oxy}oxan-2-yl]-3-methyl-3-{[(2S,5S,6S)-6-methyl-5-{[(2R,6S)-6-methyl-5-oxo-5,6-dihydro-2H-pyran-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 3D SDF PDB SMILES InChI


  Mrv1652307042107583D          

107114  0  0  0  0            999 V2000
  -11.8112   -0.0354   -2.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4587    0.3813   -1.1952 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.5369    0.9753   -0.3439 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7248    0.0526    0.3129 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.7463    0.7780    0.9875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4561    0.4519    0.5674 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7225    1.6442    0.0547 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.3074    1.7065    0.5412 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.6747    0.3608    0.7930 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3404   -0.2366   -0.3779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0325   -0.5510   -0.5915 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9465   -1.1958   -1.9573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0439    0.5772   -0.5480 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.2016    0.4968    0.6999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1914    1.4581    1.4289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4179   -0.7477    0.9927 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3609   -0.8035    2.3989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0391   -0.6097    0.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3532   -1.2483   -0.5860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4980   -2.2741   -1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6772   -2.5648   -0.7193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1733   -1.9026    0.4799 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0856   -2.9138    1.5034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6568   -1.6092    0.4225 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7072   -1.0045   -1.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0170   -1.6525   -2.1424 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6110   -0.0703   -0.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916    0.6102    0.6844 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0367    1.5005    1.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3068    1.7026    0.8019 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7550    1.0602   -0.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0726    1.2048   -0.9284 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9712    2.2371   -0.3605 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1210    1.6558    0.4449 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6270    1.1399    1.6291 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8997    0.6466   -0.3621 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0375    1.1376   -0.9519 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1284    0.4019   -0.5449 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7869   -0.2969   -1.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9884   -0.8030   -1.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5664   -0.6354   -0.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4867   -1.3619    0.2529 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0332    0.4250    0.7313 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.3798   -0.1398    1.9731 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0696    1.1942    0.0636 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9486    0.0626   -1.4070 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4093   -1.3462   -1.7180 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7169   -0.0498   -0.7702 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8675    0.1532   -0.9422 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3233   -0.4895   -2.0588 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8499    0.3500    1.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4653    0.9616    2.2044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4610   -0.5040    1.5330 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7479   -0.1530    1.7472 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8355    0.8014    2.9131 C   0  0  0  0  0  0  0  0  0  0  0  0
  -11.6134   -0.6424    1.3126 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.7973   -1.0243    0.8702 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.1475   -0.7515   -0.5183 C   0  0  0  0  0  0  0  0  0  0  0  0
  -13.9927   -1.4246   -1.1519 O   0  0  0  0  0  0  0  0  0  0  0  0
  -11.9544    0.7747   -3.2225 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7108   -0.1607   -2.3726 H   0  0  0  0  0  0  0  0  0  0  0  0
  -12.3017   -0.9464   -2.8866 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.2289    1.1469   -1.4168 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.3349   -0.6439   -0.4285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5730   -0.3234   -0.2176 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2139    2.6017    0.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7860    1.6126   -1.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7268    2.2301   -0.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2027    2.3446    1.4488 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7921    0.5539    1.4702 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9259   -1.1878   -2.3423 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5753   -0.5916   -2.6780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3248   -2.2405   -1.9382 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4791    1.5614   -0.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3172    0.4363   -1.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5381   -1.2414    2.7167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1326   -2.7696   -2.1125 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3252   -3.3154   -1.1795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6613   -2.6422    2.2625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9723   -1.3303    1.4487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1567   -2.5815    0.1979 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6756    2.0091    2.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9753    2.4055    1.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9226    1.3017   -2.0288 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5036    3.0261    0.2287 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4800    2.7334   -1.2449 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8125    2.4966    0.6666 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8020    1.7714    2.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1425   -0.2069    0.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8362   -0.4122    0.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3108   -0.3925   -2.6621 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5378   -1.3289   -2.2685 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8548    1.0840    1.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0366   -1.1739    1.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0570   -0.1168    2.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4855    0.4612    2.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9209    0.6591   -2.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0136   -1.7070   -0.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0387   -1.3127   -2.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5708   -2.0425   -1.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0029   -1.1209   -2.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3462   -1.0636    2.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5275    0.4097    3.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8236    1.0063    3.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2843    1.7527    2.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2906   -0.8112    2.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5026   -1.5289    1.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  1  0  0  0
 16 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
 21 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 19 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
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 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
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 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
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 36 46  1  0  0  0  0
 46 47  1  0  0  0  0
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  9 53  1  0  0  0  0
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  1 60  1  0  0  0  0
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 56106  1  0  0  0  0
 57107  1  0  0  0  0
M  END

     RDKit          3D

107114  0  0  0  0  0  0  0  0999 V2000
  -11.8112   -0.0354   -2.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4587    0.3813   -1.1952 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.5369    0.9753   -0.3439 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7248    0.0526    0.3129 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.7463    0.7780    0.9875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4561    0.4519    0.5674 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7225    1.6442    0.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3074    1.7065    0.5412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6747    0.3608    0.7930 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -4.0325   -0.5510   -0.5915 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9465   -1.1958   -1.9573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0439    0.5772   -0.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2016    0.4968    0.6999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1914    1.4581    1.4289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4179   -0.7477    0.9927 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.3532   -1.2483   -0.5860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4980   -2.2741   -1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6772   -2.5648   -0.7193 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0856   -2.9138    1.5034 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.7072   -1.0045   -1.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0170   -1.6525   -2.1424 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6110   -0.0703   -0.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916    0.6102    0.6844 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0367    1.5005    1.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3068    1.7026    0.8019 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307042107583D          

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M  END
> <DATABASE_ID>
NP0021289

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C(C([H])=C([H])C2=C1C(=O)C1=C(C2=O)[C@@]2(O[H])C(=O)C([H])([H])[C@@](O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]4([H])O[C@]([H])(C(=O)C([H])=C4[H])C([H])([H])[H])C([H])([H])C3([H])[H])(C([H])([H])[H])C([H])([H])[C@@]2(O[H])C([H])=C1[H])[C@]1([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[C@]2([H])O[C@]([H])(C(=O)C([H])=C2[H])C([H])([H])[H])[C@]([H])(O[H])C1([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C43H48O16/c1-19-26(44)8-11-32(54-19)57-29-10-13-34(56-21(29)3)59-41(5)17-31(47)43(52)36-25(14-15-42(43,51)18-41)38(49)35-24(39(36)50)7-6-23(37(35)48)30-16-28(46)40(22(4)53-30)58-33-12-9-27(45)20(2)55-33/h6-9,11-12,14-15,19-22,28-30,32-34,40,46,48,51-52H,10,13,16-18H2,1-5H3/t19-,20-,21-,22+,28+,29-,30+,32-,33-,34-,40+,41-,42-,43-/m0/s1

> <INCHI_KEY>
PSCPFFPJZFSAMI-USAPNZCCSA-N

> <FORMULA>
C43H48O16

> <MOLECULAR_WEIGHT>
820.841

> <EXACT_MASS>
820.294235466

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
107

> <JCHEM_AVERAGE_POLARIZABILITY>
85.11242262949908

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,4aR,12bS)-4a,8,12b-trihydroxy-9-[(2R,4R,5S,6R)-4-hydroxy-6-methyl-5-{[(2R,6S)-6-methyl-5-oxo-5,6-dihydro-2H-pyran-2-yl]oxy}oxan-2-yl]-3-methyl-3-{[(2S,5S,6S)-6-methyl-5-{[(2R,6S)-6-methyl-5-oxo-5,6-dihydro-2H-pyran-2-yl]oxy}oxan-2-yl]oxy}-1,2,3,4,4a,7,12,12b-octahydrotetraphene-1,7,12-trione

> <ALOGPS_LOGP>
2.93

> <JCHEM_LOGP>
3.3771250793333296

> <ALOGPS_LOGS>
-4.57

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.154581839774837

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.789803741996849

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2297237583918763

> <JCHEM_POLAR_SURFACE_AREA>
230.87999999999994

> <JCHEM_REFRACTIVITY>
207.32470000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,4aR,12bS)-4a,8,12b-trihydroxy-9-[(2R,4R,5S,6R)-4-hydroxy-6-methyl-5-{[(2R,6S)-6-methyl-5-oxo-2,6-dihydropyran-2-yl]oxy}oxan-2-yl]-3-methyl-3-{[(2S,5S,6S)-6-methyl-5-{[(2R,6S)-6-methyl-5-oxo-2,6-dihydropyran-2-yl]oxy}oxan-2-yl]oxy}-2,4-dihydrotetraphene-1,7,12-trione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

107114  0  0  0  0  0  0  0  0999 V2000
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   13.8548    1.0840    1.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0366   -1.1739    1.7914 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0570   -0.1168    2.8560 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4855    0.4612    2.2357 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9209    0.6591   -2.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0136   -1.7070   -0.8627 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0387   -1.3127   -2.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5708   -2.0425   -1.9097 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0029   -1.1209   -2.6822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3462   -1.0636    2.0271 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5275    0.4097    3.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8236    1.0063    3.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2843    1.7527    2.5769 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2906   -0.8112    2.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
  -13.5026   -1.5289    1.5072 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 11 10  1  1
 11 12  1  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  1  1
 16 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  1
 22 24  1  0
 19 25  1  0
 25 26  2  0
 25 27  1  0
 27 28  2  0
 28 29  1  0
 29 30  2  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 34 36  1  0
 36 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  2  0
 40 41  1  0
 41 42  2  0
 41 43  1  0
 43 44  1  0
 43 45  1  0
 36 46  1  0
 46 47  1  0
 46 48  1  0
 31 49  2  0
 49 50  1  0
 28 51  1  0
 51 52  2  0
  9 53  1  0
 53 54  1  0
 54 55  1  0
  4 56  1  0
 56 57  2  0
 57 58  1  0
 58 59  2  0
 58  2  1  0
 54  6  1  0
 24 11  1  0
 49 27  1  0
 22 16  1  0
 48 32  1  0
 51 18  1  0
 45 38  1  0
  1 60  1  0
  1 61  1  0
  1 62  1  0
  2 63  1  6
  4 64  1  6
  6 65  1  6
  7 66  1  0
  7 67  1  0
  8 68  1  0
  8 69  1  0
  9 70  1  1
 12 71  1  0
 12 72  1  0
 12 73  1  0
 13 74  1  0
 13 75  1  0
 17 76  1  0
 20 77  1  0
 21 78  1  0
 23 79  1  0
 24 80  1  0
 24 81  1  0
 29 82  1  0
 30 83  1  0
 32 84  1  6
 33 85  1  0
 33 86  1  0
 34 87  1  1
 35 88  1  0
 36 89  1  1
 38 90  1  1
 39 91  1  0
 40 92  1  0
 43 93  1  1
 44 94  1  0
 44 95  1  0
 44 96  1  0
 46 97  1  6
 47 98  1  0
 47 99  1  0
 47100  1  0
 50101  1  0
 54102  1  1
 55103  1  0
 55104  1  0
 55105  1  0
 56106  1  0
 57107  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     -11.811  -0.035  -2.483  0.00  0.00           C+0
HETATM    2  C   UNK     0     -12.459   0.381  -1.195  0.00  0.00           C+0
HETATM    3  O   UNK     0     -11.537   0.975  -0.344  0.00  0.00           O+0
HETATM    4  C   UNK     0     -10.725   0.053   0.313  0.00  0.00           C+0
HETATM    5  O   UNK     0      -9.746   0.778   0.988  0.00  0.00           O+0
HETATM    6  C   UNK     0      -8.456   0.452   0.567  0.00  0.00           C+0
HETATM    7  C   UNK     0      -7.723   1.644   0.055  0.00  0.00           C+0
HETATM    8  C   UNK     0      -6.307   1.706   0.541  0.00  0.00           C+0
HETATM    9  C   UNK     0      -5.675   0.361   0.793  0.00  0.00           C+0
HETATM   10  O   UNK     0      -5.340  -0.237  -0.378  0.00  0.00           O+0
HETATM   11  C   UNK     0      -4.032  -0.551  -0.592  0.00  0.00           C+0
HETATM   12  C   UNK     0      -3.946  -1.196  -1.957  0.00  0.00           C+0
HETATM   13  C   UNK     0      -3.044   0.577  -0.548  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.202   0.497   0.700  0.00  0.00           C+0
HETATM   15  O   UNK     0      -2.191   1.458   1.429  0.00  0.00           O+0
HETATM   16  C   UNK     0      -1.418  -0.748   0.993  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.361  -0.804   2.399  0.00  0.00           O+0
HETATM   18  C   UNK     0      -0.039  -0.610   0.475  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.353  -1.248  -0.586  0.00  0.00           C+0
HETATM   20  C   UNK     0      -0.498  -2.274  -1.229  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.677  -2.565  -0.719  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.173  -1.903   0.480  0.00  0.00           C+0
HETATM   23  O   UNK     0      -2.086  -2.914   1.503  0.00  0.00           O+0
HETATM   24  C   UNK     0      -3.657  -1.609   0.423  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.707  -1.004  -1.110  0.00  0.00           C+0
HETATM   26  O   UNK     0       2.017  -1.653  -2.142  0.00  0.00           O+0
HETATM   27  C   UNK     0       2.611  -0.070  -0.458  0.00  0.00           C+0
HETATM   28  C   UNK     0       2.192   0.610   0.684  0.00  0.00           C+0
HETATM   29  C   UNK     0       3.037   1.500   1.321  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.307   1.703   0.802  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.755   1.060  -0.310  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.073   1.205  -0.928  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.971   2.237  -0.361  0.00  0.00           C+0
HETATM   34  C   UNK     0       8.121   1.656   0.445  0.00  0.00           C+0
HETATM   35  O   UNK     0       7.627   1.140   1.629  0.00  0.00           O+0
HETATM   36  C   UNK     0       8.900   0.647  -0.362  0.00  0.00           C+0
HETATM   37  O   UNK     0      10.037   1.138  -0.952  0.00  0.00           O+0
HETATM   38  C   UNK     0      11.128   0.402  -0.545  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.787  -0.297  -1.692  0.00  0.00           C+0
HETATM   40  C   UNK     0      12.988  -0.803  -1.480  0.00  0.00           C+0
HETATM   41  C   UNK     0      13.566  -0.635  -0.147  0.00  0.00           C+0
HETATM   42  O   UNK     0      14.487  -1.362   0.253  0.00  0.00           O+0
HETATM   43  C   UNK     0      13.033   0.425   0.731  0.00  0.00           C+0
HETATM   44  C   UNK     0      12.380  -0.140   1.973  0.00  0.00           C+0
HETATM   45  O   UNK     0      12.070   1.194   0.064  0.00  0.00           O+0
HETATM   46  C   UNK     0       7.949   0.063  -1.407  0.00  0.00           C+0
HETATM   47  C   UNK     0       8.409  -1.346  -1.718  0.00  0.00           C+0
HETATM   48  O   UNK     0       6.717  -0.050  -0.770  0.00  0.00           O+0
HETATM   49  C   UNK     0       3.868   0.153  -0.942  0.00  0.00           C+0
HETATM   50  O   UNK     0       4.323  -0.490  -2.059  0.00  0.00           O+0
HETATM   51  C   UNK     0       0.850   0.350   1.173  0.00  0.00           C+0
HETATM   52  O   UNK     0       0.465   0.962   2.204  0.00  0.00           O+0
HETATM   53  O   UNK     0      -6.461  -0.504   1.533  0.00  0.00           O+0
HETATM   54  C   UNK     0      -7.748  -0.153   1.747  0.00  0.00           C+0
HETATM   55  C   UNK     0      -7.835   0.801   2.913  0.00  0.00           C+0
HETATM   56  C   UNK     0     -11.613  -0.642   1.313  0.00  0.00           C+0
HETATM   57  C   UNK     0     -12.797  -1.024   0.870  0.00  0.00           C+0
HETATM   58  C   UNK     0     -13.148  -0.752  -0.518  0.00  0.00           C+0
HETATM   59  O   UNK     0     -13.993  -1.425  -1.152  0.00  0.00           O+0
HETATM   60  H   UNK     0     -11.954   0.775  -3.223  0.00  0.00           H+0
HETATM   61  H   UNK     0     -10.711  -0.161  -2.373  0.00  0.00           H+0
HETATM   62  H   UNK     0     -12.302  -0.946  -2.887  0.00  0.00           H+0
HETATM   63  H   UNK     0     -13.229   1.147  -1.417  0.00  0.00           H+0
HETATM   64  H   UNK     0     -10.335  -0.644  -0.429  0.00  0.00           H+0
HETATM   65  H   UNK     0      -8.573  -0.323  -0.218  0.00  0.00           H+0
HETATM   66  H   UNK     0      -8.214   2.602   0.343  0.00  0.00           H+0
HETATM   67  H   UNK     0      -7.786   1.613  -1.066  0.00  0.00           H+0
HETATM   68  H   UNK     0      -5.727   2.230  -0.245  0.00  0.00           H+0
HETATM   69  H   UNK     0      -6.203   2.345   1.449  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.792   0.554   1.470  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.926  -1.188  -2.342  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.575  -0.592  -2.678  0.00  0.00           H+0
HETATM   73  H   UNK     0      -4.325  -2.240  -1.938  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.479   1.561  -0.672  0.00  0.00           H+0
HETATM   75  H   UNK     0      -2.317   0.436  -1.375  0.00  0.00           H+0
HETATM   76  H   UNK     0      -0.538  -1.241   2.717  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.133  -2.770  -2.112  0.00  0.00           H+0
HETATM   78  H   UNK     0      -2.325  -3.315  -1.180  0.00  0.00           H+0
HETATM   79  H   UNK     0      -2.661  -2.642   2.263  0.00  0.00           H+0
HETATM   80  H   UNK     0      -3.972  -1.330   1.449  0.00  0.00           H+0
HETATM   81  H   UNK     0      -4.157  -2.582   0.198  0.00  0.00           H+0
HETATM   82  H   UNK     0       2.676   2.009   2.205  0.00  0.00           H+0
HETATM   83  H   UNK     0       4.975   2.406   1.311  0.00  0.00           H+0
HETATM   84  H   UNK     0       5.923   1.302  -2.029  0.00  0.00           H+0
HETATM   85  H   UNK     0       6.504   3.026   0.229  0.00  0.00           H+0
HETATM   86  H   UNK     0       7.480   2.733  -1.245  0.00  0.00           H+0
HETATM   87  H   UNK     0       8.813   2.497   0.667  0.00  0.00           H+0
HETATM   88  H   UNK     0       7.802   1.771   2.353  0.00  0.00           H+0
HETATM   89  H   UNK     0       9.143  -0.207   0.306  0.00  0.00           H+0
HETATM   90  H   UNK     0      10.836  -0.412   0.165  0.00  0.00           H+0
HETATM   91  H   UNK     0      11.311  -0.393  -2.662  0.00  0.00           H+0
HETATM   92  H   UNK     0      13.538  -1.329  -2.268  0.00  0.00           H+0
HETATM   93  H   UNK     0      13.855   1.084   1.031  0.00  0.00           H+0
HETATM   94  H   UNK     0      12.037  -1.174   1.791  0.00  0.00           H+0
HETATM   95  H   UNK     0      13.057  -0.117   2.856  0.00  0.00           H+0
HETATM   96  H   UNK     0      11.486   0.461   2.236  0.00  0.00           H+0
HETATM   97  H   UNK     0       7.921   0.659  -2.320  0.00  0.00           H+0
HETATM   98  H   UNK     0       9.014  -1.707  -0.863  0.00  0.00           H+0
HETATM   99  H   UNK     0       9.039  -1.313  -2.607  0.00  0.00           H+0
HETATM  100  H   UNK     0       7.571  -2.042  -1.910  0.00  0.00           H+0
HETATM  101  H   UNK     0       4.003  -1.121  -2.682  0.00  0.00           H+0
HETATM  102  H   UNK     0      -8.346  -1.064   2.027  0.00  0.00           H+0
HETATM  103  H   UNK     0      -8.527   0.410   3.700  0.00  0.00           H+0
HETATM  104  H   UNK     0      -6.824   1.006   3.338  0.00  0.00           H+0
HETATM  105  H   UNK     0      -8.284   1.753   2.577  0.00  0.00           H+0
HETATM  106  H   UNK     0     -11.291  -0.811   2.323  0.00  0.00           H+0
HETATM  107  H   UNK     0     -13.503  -1.529   1.507  0.00  0.00           H+0
CONECT    1    2   60   61   62                                             
CONECT    2    1    3   58   63                                             
CONECT    3    2    4                                                       
CONECT    4    3    5   56   64                                             
CONECT    5    4    6                                                       
CONECT    6    5    7   54   65                                             
CONECT    7    6    8   66   67                                             
CONECT    8    7    9   68   69                                             
CONECT    9    8   10   53   70                                             
CONECT   10    9   11                                                       
CONECT   11   10   12   13   24                                             
CONECT   12   11   71   72   73                                             
CONECT   13   11   14   74   75                                             
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   18   22                                             
CONECT   17   16   76                                                       
CONECT   18   16   19   51                                                  
CONECT   19   18   20   25                                                  
CONECT   20   19   21   77                                                  
CONECT   21   20   22   78                                                  
CONECT   22   21   23   24   16                                             
CONECT   23   22   79                                                       
CONECT   24   22   11   80   81                                             
CONECT   25   19   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   49                                                  
CONECT   28   27   29   51                                                  
CONECT   29   28   30   82                                                  
CONECT   30   29   31   83                                                  
CONECT   31   30   32   49                                                  
CONECT   32   31   33   48   84                                             
CONECT   33   32   34   85   86                                             
CONECT   34   33   35   36   87                                             
CONECT   35   34   88                                                       
CONECT   36   34   37   46   89                                             
CONECT   37   36   38                                                       
CONECT   38   37   39   45   90                                             
CONECT   39   38   40   91                                                  
CONECT   40   39   41   92                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45   93                                             
CONECT   44   43   94   95   96                                             
CONECT   45   43   38                                                       
CONECT   46   36   47   48   97                                             
CONECT   47   46   98   99  100                                             
CONECT   48   46   32                                                       
CONECT   49   31   50   27                                                  
CONECT   50   49  101                                                       
CONECT   51   28   52   18                                                  
CONECT   52   51                                                            
CONECT   53    9   54                                                       
CONECT   54   53   55    6  102                                             
CONECT   55   54  103  104  105                                             
CONECT   56    4   57  106                                                  
CONECT   57   56   58  107                                                  
CONECT   58   57   59    2                                                  
CONECT   59   58                                                            
CONECT   60    1                                                            
CONECT   61    1                                                            
CONECT   62    1                                                            
CONECT   63    2                                                            
CONECT   64    4                                                            
CONECT   65    6                                                            
CONECT   66    7                                                            
CONECT   67    7                                                            
CONECT   68    8                                                            
CONECT   69    8                                                            
CONECT   70    9                                                            
CONECT   71   12                                                            
CONECT   72   12                                                            
CONECT   73   12                                                            
CONECT   74   13                                                            
CONECT   75   13                                                            
CONECT   76   17                                                            
CONECT   77   20                                                            
CONECT   78   21                                                            
CONECT   79   23                                                            
CONECT   80   24                                                            
CONECT   81   24                                                            
CONECT   82   29                                                            
CONECT   83   30                                                            
CONECT   84   32                                                            
CONECT   85   33                                                            
CONECT   86   33                                                            
CONECT   87   34                                                            
CONECT   88   35                                                            
CONECT   89   36                                                            
CONECT   90   38                                                            
CONECT   91   39                                                            
CONECT   92   40                                                            
CONECT   93   43                                                            
CONECT   94   44                                                            
CONECT   95   44                                                            
CONECT   96   44                                                            
CONECT   97   46                                                            
CONECT   98   47                                                            
CONECT   99   47                                                            
CONECT  100   47                                                            
CONECT  101   50                                                            
CONECT  102   54                                                            
CONECT  103   55                                                            
CONECT  104   55                                                            
CONECT  105   55                                                            
CONECT  106   56                                                            
CONECT  107   57                                                            
MASTER        0    0    0    0    0    0    0    0  107    0  228    0
END

RDKit          3D

107114  0  0  0  0  0  0  0  0999 V2000
  -11.8112   -0.0354   -2.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
  -12.4587    0.3813   -1.1952 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.5369    0.9753   -0.3439 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7248    0.0526    0.3129 C   0  0  1  0  0  0  0  0  0  0  0  0
   -9.7463    0.7780    0.9875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4561    0.4519    0.5674 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.7225    1.6442    0.0547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3074    1.7065    0.5412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6747    0.3608    0.7930 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3404   -0.2366   -0.3779 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0325   -0.5510   -0.5915 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.9465   -1.1958   -1.9573 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0439    0.5772   -0.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2016    0.4968    0.6999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1914    1.4581    1.4289 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4179   -0.7477    0.9927 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3609   -0.8035    2.3989 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0391   -0.6097    0.4752 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3532   -1.2483   -0.5860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4980   -2.2741   -1.2288 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6772   -2.5648   -0.7193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1733   -1.9026    0.4799 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0856   -2.9138    1.5034 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6568   -1.6092    0.4225 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7072   -1.0045   -1.1097 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0170   -1.6525   -2.1424 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6110   -0.0703   -0.4583 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916    0.6102    0.6844 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0367    1.5005    1.3213 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3068    1.7026    0.8019 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7550    1.0602   -0.3101 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0726    1.2048   -0.9284 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9712    2.2371   -0.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1210    1.6558    0.4449 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.6270    1.1399    1.6291 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8997    0.6466   -0.3621 C   0  0  2  0  0  0  0  0  0  0  0  0
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   11.1284    0.4019   -0.5449 C   0  0  1  0  0  0  0  0  0  0  0  0
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   12.9884   -0.8030   -1.4801 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5664   -0.6354   -0.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.3798   -0.1398    1.9731 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0696    1.1942    0.0636 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9486    0.0626   -1.4070 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.4093   -1.3462   -1.7180 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.7479   -0.1530    1.7472 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8355    0.8014    2.9131 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -12.7973   -1.0243    0.8702 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
Saquayamycin	MeSH

Chemical Formula

C₄₃H₄₈O₁₆

Average Mass

820.8410 Da

Monoisotopic Mass

820.29424 Da

IUPAC Name

(3R,4aR,12bS)-4a,8,12b-trihydroxy-9-[(2R,4R,5S,6R)-4-hydroxy-6-methyl-5-{[(2R,6S)-6-methyl-5-oxo-5,6-dihydro-2H-pyran-2-yl]oxy}oxan-2-yl]-3-methyl-3-{[(2S,5S,6S)-6-methyl-5-{[(2R,6S)-6-methyl-5-oxo-5,6-dihydro-2H-pyran-2-yl]oxy}oxan-2-yl]oxy}-1,2,3,4,4a,7,12,12b-octahydrotetraphene-1,7,12-trione

Traditional Name

(3R,4aR,12bS)-4a,8,12b-trihydroxy-9-[(2R,4R,5S,6R)-4-hydroxy-6-methyl-5-{[(2R,6S)-6-methyl-5-oxo-2,6-dihydropyran-2-yl]oxy}oxan-2-yl]-3-methyl-3-{[(2S,5S,6S)-6-methyl-5-{[(2R,6S)-6-methyl-5-oxo-2,6-dihydropyran-2-yl]oxy}oxan-2-yl]oxy}-2,4-dihydrotetraphene-1,7,12-trione

CAS Registry Number

Not Available

SMILES

C[C@@H]1O[C@H](CC[C@@H]1O[C@@H]1O[C@@H](C)C(=O)C=C1)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](O)[C@H](O[C@@H]4O[C@@H](C)C(=O)C=C4)[C@@H](C)O2)=C1O)C3=O

InChI Identifier

InChI=1S/C43H48O16/c1-19-26(44)8-11-32(54-19)57-29-10-13-34(56-21(29)3)59-41(5)17-31(47)43(52)36-25(14-15-42(43,51)18-41)38(49)35-24(39(36)50)7-6-23(37(35)48)30-16-28(46)40(22(4)53-30)58-33-12-9-27(45)20(2)55-33/h6-9,11-12,14-15,19-22,28-30,32-34,40,46,48,51-52H,10,13,16-18H2,1-5H3/t19-,20-,21-,22+,28+,29-,30+,32-,33-,34-,40+,41-,42-,43-/m0/s1

InChI Key

PSCPFFPJZFSAMI-USAPNZCCSA-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	3840796
Streptomyces nodosus	LOTUS Database	35616633

Species Where Detected

Species Name	Source	Reference
Streptomyces nodosus MH190-16F3	KNApSAcK Database	22123792

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.93	ALOGPS
logP	3.38	ChemAxon
logS	-4.6	ALOGPS
pKa (Strongest Acidic)	7.79	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	230.88 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	207.32 m³·mol⁻¹	ChemAxon
Polarizability	85.11 Å³	ChemAxon
Number of Rings	8	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

NPA010796

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28516041

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

70688909

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Uchida T, Imoto M, Watanabe Y, Miura K, Dobashi T, Matsuda N, Sawa T, Naganawa H, Hamada M, Takeuchi T: Saquayamycins, new aquayamycin-group antibiotics. J Antibiot (Tokyo). 1985 Sep;38(9):1171-81. doi: 10.7164/antibiotics.38.1171. [PubMed:3840796 ]

Showing NP-Card for Saquayamycin A (NP0021289)

MOL for NP0021289 (Saquayamycin A)

3D MOL for NP0021289 (Saquayamycin A)

3D SDF for NP0021289 (Saquayamycin A)

3D-SDF for NP0021289 (Saquayamycin A)

PDB for NP0021289 (Saquayamycin A)

3D PDB for NP0021289 (Saquayamycin A)

SMILES for NP0021289 (Saquayamycin A)

INCHI for NP0021289 (Saquayamycin A)

Structure for NP0021289 (Saquayamycin A)

3D Structure for NP0021289 (Saquayamycin A)