NP-MRD: Showing NP-Card for spinosyn d (NP0183792)

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Record Information

Version

2.0

Created at

2022-09-03 22:45:33 UTC

Updated at

2022-09-03 22:45:33 UTC

NP-MRD ID

NP0183792

Secondary Accession Numbers

None

Natural Product Identification

Common Name

spinosyn d

Description

Spinosyn D, also known as spinosad factor D or a 83543D, belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars. Spinosyn D is a very strong basic compound (based on its pKa). spinosyn d was first documented in 2001 (PMID: 11735521). A spinosyn in which the sugar amino and hydroxy groups are globally methylated with an additional methyl substituent attached to the tetracyclic skeleton (PMID: 21834600) (PMID: 22097790) (PMID: 22200799) (PMID: 11829646) (PMID: 12052185) (PMID: 15276725).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652307282022232D          

 70 75  0  0  1  0            999 V2000
   -0.1047   -2.4115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0515   -2.0056    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5181    4.6252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1078   -2.0975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9457    4.6864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7126    3.4806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4099   -1.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0065    0.9565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9470    1.6797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0694   -1.5873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0013    0.0612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6975   -0.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0367    0.8855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3203    2.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6241    2.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9325   -1.1169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0850   -0.5412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5948    0.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6867    0.9841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1251   -0.4427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7485   -1.2382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.8242    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5534    3.8009    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2291   -1.2815    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6621   -1.2058    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2910    0.2577    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2616   -0.5922    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6295   -0.3495    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9587    0.1752    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1426    0.2965    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8566   -0.0612    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8919    0.7630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2849    3.4194    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7681    1.2670    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0897   -1.2670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1074    2.5340    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1958    1.2058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9965   -0.9786    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.1178   -0.1625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4718    0.3505    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7044    0.0476    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9811    3.8622    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7859   -1.7097    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2311    2.0300    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6425   -1.4916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8852    0.1404    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5931    1.1666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1427    3.3582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5831   -0.7684    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3582   -1.6485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0583    0.5607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8035    2.0912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1604    0.3815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1781    4.1824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8752   -1.7946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0340   -0.7630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3694    1.0790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4456   -0.4709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0518   -0.9384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7376    0.9700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3184    0.3318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5085   -0.8092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2496    4.2437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4996    1.6485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0720    1.7097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7638   -0.6756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3504   -0.4655    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2391    0.6535    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8257    0.8636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  0  0  0  0
 13 12  1  0  0  0  0
 14 12  1  0  0  0  0
 16 15  1  0  0  0  0
 22  2  1  0  0  0  0
 22 17  2  0  0  0  0
 23  3  1  6  0  0  0
 24  4  1  1  0  0  0
 25  5  1  6  0  0  0
 26 11  1  1  0  0  0
 26 13  1  0  0  0  0
 27 18  1  0  0  0  0
 27 19  1  0  0  0  0
 28 18  1  0  0  0  0
 28 22  1  0  0  0  0
 29 17  1  0  0  0  0
 30 19  1  0  0  0  0
 30 28  1  0  0  0  0
 31 20  1  0  0  0  0
 31 29  1  0  0  0  0
 31 30  1  0  0  0  0
 32 21  1  0  0  0  0
 32 29  1  0  0  0  0
 33 20  2  0  0  0  0
 33 32  1  0  0  0  0
 34 15  1  0  0  0  0
 34 24  1  0  0  0  0
 35 14  1  0  0  0  0
 35 23  1  0  0  0  0
 36 21  1  0  0  0  0
 37 16  1  0  0  0  0
 38 23  1  0  0  0  0
 38 33  1  0  0  0  0
 39 25  1  0  0  0  0
 40 39  1  0  0  0  0
 41 40  1  0  0  0  0
 42 41  1  0  0  0  0
 43  6  1  0  0  0  0
 43  7  1  0  0  0  0
 34 43  1  6  0  0  0
 44 36  2  0  0  0  0
 45 38  2  0  0  0  0
 46  8  1  0  0  0  0
 39 46  1  1  0  0  0
 47  9  1  0  0  0  0
 40 47  1  1  0  0  0
 48 10  1  0  0  0  0
 41 48  1  6  0  0  0
 49 24  1  0  0  0  0
 49 37  1  0  0  0  0
 50 25  1  0  0  0  0
 50 42  1  0  0  0  0
 51 26  1  0  0  0  0
 51 36  1  0  0  0  0
 27 52  1  6  0  0  0
 42 52  1  1  0  0  0
 35 53  1  6  0  0  0
 37 53  1  1  0  0  0
 23 54  1  1  0  0  0
 24 55  1  6  0  0  0
 25 56  1  1  0  0  0
 26 57  1  6  0  0  0
 27 58  1  1  0  0  0
 28 59  1  6  0  0  0
 29 60  1  6  0  0  0
 30 61  1  1  0  0  0
 31 62  1  6  0  0  0
 32 63  1  1  0  0  0
 34 64  1  1  0  0  0
 35 65  1  1  0  0  0
 37 66  1  6  0  0  0
 39 67  1  6  0  0  0
 40 68  1  1  0  0  0
 41 69  1  1  0  0  0
 42 70  1  6  0  0  0
M  END

     RDKit          3D

120125  0  0  0  0  0  0  0  0999 V2000
   -3.8922   -6.2672   -0.9774 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3775   -5.1814   -1.9070 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.8552    5.7620   -0.3860 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.3348    0.1361   -2.0335 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9724    1.5480    0.0579 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2986    0.5099    1.7958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7372    1.4015    2.2790 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4003   -0.0862   -2.2253 H   0  0  0  0  0  0  0  0  0  0  0  0
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 42109  1  0
M  END


  Mrv1652307282022232D          

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M  END
> <DATABASE_ID>
NP0183792

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H][C@]1(C[C@@]2([H])C(C)=C[C@@]3([H])[C@]4([H])CC(=O)O[C@@]([H])(CC)CCC[C@]([H])(O[C@@]5([H])CC[C@]([H])(N(C)C)[C@@]([H])(C)O5)[C@@]([H])(C)C(=O)C4=C[C@@]3([H])[C@]2([H])C1)O[C@]1([H])O[C@@]([H])(C)[C@]([H])(OC)[C@@]([H])(OC)[C@@]1([H])OC

> <INCHI_IDENTIFIER>
InChI=1S/C42H67NO10/c1-11-26-13-12-14-35(53-37-16-15-34(43(6)7)24(4)49-37)23(3)38(45)33-20-31-29(32(33)21-36(44)51-26)17-22(2)28-18-27(19-30(28)31)52-42-41(48-10)40(47-9)39(46-8)25(5)50-42/h17,20,23-32,34-35,37,39-42H,11-16,18-19,21H2,1-10H3/t23-,24-,25+,26+,27-,28+,29-,30-,31-,32+,34+,35+,37+,39+,40-,41-,42+/m1/s1

> <INCHI_KEY>
RDECBWLKMPEKPM-PSCJHHPTSA-N

> <FORMULA>
C42H67NO10

> <MOLECULAR_WEIGHT>
745.995

> <EXACT_MASS>
745.476497361

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
120

> <JCHEM_AVERAGE_POLARIZABILITY>
86.81766377205633

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3aR,5aS,5bS,9S,13S,14R,16aS,16bS)-13-{[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy}-9-ethyl-4,14-dimethyl-2-{[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy}-1H,2H,3H,3aH,5aH,5bH,6H,7H,9H,10H,11H,12H,13H,14H,15H,16aH,16bH-as-indaceno[3,2-d]oxacyclododecane-7,15-dione

> <ALOGPS_LOGP>
4.25

> <JCHEM_LOGP>
5.843439882333334

> <ALOGPS_LOGS>
-5.49

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.448197095479344

> <JCHEM_PKA_STRONGEST_BASIC>
8.561483449594133

> <JCHEM_POLAR_SURFACE_AREA>
111.22000000000003

> <JCHEM_REFRACTIVITY>
201.86320000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.40e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
spinosyn D

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-JUL-20   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-JUL-20         0                                  
HETATM    1  C   UNK     0      -0.195  -4.501   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.429  -3.744   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.967   8.634   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      15.135  -3.915   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -3.632   8.748   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -5.064   6.497   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      19.432  -2.219   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      18.679   1.785   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      14.834   3.135   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.130  -2.963   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       0.002   0.114   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.302  -0.712   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.069   1.653   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.465   4.844   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.165   4.018   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       7.341  -2.085   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      11.359  -1.010   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.444   1.307   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.882   1.837   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.967  -0.826   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.864  -2.311   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.733   1.539   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -1.033   7.095   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      15.361  -2.392   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       1.236  -2.251   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      11.743   0.481   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.822  -1.105   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.775  -0.652   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.256   0.327   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       7.733   0.553   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       5.332  -0.114   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       5.398   1.424   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.398   6.383   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       1.434   2.365   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.901  -2.365   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.200   4.730   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.099   2.251   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      16.793  -1.827   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      17.020  -0.303   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      15.814   0.654   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      14.382   0.089   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0      -3.698   7.209   0.000  0.00  0.00           N+0
HETATM   44  O   UNK     0       5.200  -3.191   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       4.165   3.789   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      17.999  -2.784   0.000  0.00  0.00           O+0
HETATM   47  O   UNK     0      18.452   0.262   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      16.040   2.178   0.000  0.00  0.00           O+0
HETATM   49  O   UNK     0       0.266   6.269   0.000  0.00  0.00           O+0
HETATM   50  O   UNK     0      14.155  -1.434   0.000  0.00  0.00           O+0
HETATM   51  O   UNK     0       2.535  -3.077   0.000  0.00  0.00           O+0
HETATM   52  O   UNK     0      13.175   1.047   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0       1.500   3.904   0.000  0.00  0.00           O+0
HETATM   54  H   UNK     0       4.033   0.712   0.000  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.332   7.807   0.000  0.00  0.00           H+0
HETATM   56  H   UNK     0      16.567  -3.350   0.000  0.00  0.00           H+0
HETATM   57  H   UNK     0      -0.063  -1.424   0.000  0.00  0.00           H+0
HETATM   58  H   UNK     0      11.890   2.014   0.000  0.00  0.00           H+0
HETATM   59  H   UNK     0       8.298  -0.879   0.000  0.00  0.00           H+0
HETATM   60  H   UNK     0       5.697  -1.752   0.000  0.00  0.00           H+0
HETATM   61  H   UNK     0       8.844   1.811   0.000  0.00  0.00           H+0
HETATM   62  H   UNK     0       6.194   0.619   0.000  0.00  0.00           H+0
HETATM   63  H   UNK     0       4.683  -1.511   0.000  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.333   7.922   0.000  0.00  0.00           H+0
HETATM   65  H   UNK     0       2.799   3.077   0.000  0.00  0.00           H+0
HETATM   66  H   UNK     0       0.134   3.191   0.000  0.00  0.00           H+0
HETATM   67  H   UNK     0      18.226  -1.261   0.000  0.00  0.00           H+0
HETATM   68  H   UNK     0      15.587  -0.869   0.000  0.00  0.00           H+0
HETATM   69  H   UNK     0      17.246   1.220   0.000  0.00  0.00           H+0
HETATM   70  H   UNK     0      14.608   1.612   0.000  0.00  0.00           H+0
CONECT    1   11                                                            
CONECT    2   22                                                            
CONECT    3   23                                                            
CONECT    4   24                                                            
CONECT    5   25                                                            
CONECT    6   43                                                            
CONECT    7   43                                                            
CONECT    8   46                                                            
CONECT    9   47                                                            
CONECT   10   48                                                            
CONECT   11    1   26                                                       
CONECT   12   13   14                                                       
CONECT   13   12   26                                                       
CONECT   14   12   35                                                       
CONECT   15   16   34                                                       
CONECT   16   15   37                                                       
CONECT   17   22   29                                                       
CONECT   18   27   28                                                       
CONECT   19   27   30                                                       
CONECT   20   31   33                                                       
CONECT   21   32   36                                                       
CONECT   22    2   17   28                                                  
CONECT   23    3   35   38   54                                             
CONECT   24    4   34   49   55                                             
CONECT   25    5   39   50   56                                             
CONECT   26   11   13   51   57                                             
CONECT   27   18   19   52   58                                             
CONECT   28   18   22   30   59                                             
CONECT   29   17   31   32   60                                             
CONECT   30   19   28   31   61                                             
CONECT   31   20   29   30   62                                             
CONECT   32   21   29   33   63                                             
CONECT   33   20   32   38                                                  
CONECT   34   15   24   43   64                                             
CONECT   35   14   23   53   65                                             
CONECT   36   21   44   51                                                  
CONECT   37   16   49   53   66                                             
CONECT   38   23   33   45                                                  
CONECT   39   25   40   46   67                                             
CONECT   40   39   41   47   68                                             
CONECT   41   40   42   48   69                                             
CONECT   42   41   50   52   70                                             
CONECT   43    6    7   34                                                  
CONECT   44   36                                                            
CONECT   45   38                                                            
CONECT   46    8   39                                                       
CONECT   47    9   40                                                       
CONECT   48   10   41                                                       
CONECT   49   24   37                                                       
CONECT   50   25   42                                                       
CONECT   51   26   36                                                       
CONECT   52   27   42                                                       
CONECT   53   35   37                                                       
CONECT   54   23                                                            
CONECT   55   24                                                            
CONECT   56   25                                                            
CONECT   57   26                                                            
CONECT   58   27                                                            
CONECT   59   28                                                            
CONECT   60   29                                                            
CONECT   61   30                                                            
CONECT   62   31                                                            
CONECT   63   32                                                            
CONECT   64   34                                                            
CONECT   65   35                                                            
CONECT   66   37                                                            
CONECT   67   39                                                            
CONECT   68   40                                                            
CONECT   69   41                                                            
CONECT   70   42                                                            
MASTER        0    0    0    0    0    0    0    0   70    0  150    0
END

View in JSmol

Synonyms

Value	Source
a 83543D	ChEBI
Spinosad factor D	ChEBI
Spinosyn-D	MeSH

Chemical Formula

C₄₂H₆₇NO₁₀

Average Mass

745.9950 Da

Monoisotopic Mass

745.47650 Da

IUPAC Name

(2S,3aR,5aS,5bS,9S,13S,14R,16aS,16bS)-13-{[(2R,5S,6R)-5-(dimethylamino)-6-methyloxan-2-yl]oxy}-9-ethyl-4,14-dimethyl-2-{[(2R,3R,4R,5S,6S)-3,4,5-trimethoxy-6-methyloxan-2-yl]oxy}-1H,2H,3H,3aH,5aH,5bH,6H,7H,9H,10H,11H,12H,13H,14H,15H,16aH,16bH-as-indaceno[3,2-d]oxacyclododecane-7,15-dione

Traditional Name

spinosyn D

CAS Registry Number

Not Available

SMILES

[H][C@]1(C[C@@]2([H])C(C)=C[C@@]3([H])[C@]4([H])CC(=O)O[C@@]([H])(CC)CCC[C@]([H])(O[C@@]5([H])CC[C@]([H])(N(C)C)[C@@]([H])(C)O5)[C@@]([H])(C)C(=O)C4=C[C@@]3([H])[C@]2([H])C1)O[C@]1([H])O[C@@]([H])(C)[C@]([H])(OC)[C@@]([H])(OC)[C@@]1([H])OC

InChI Identifier

InChI=1S/C42H67NO10/c1-11-26-13-12-14-35(53-37-16-15-34(43(6)7)24(4)49-37)23(3)38(45)33-20-31-29(32(33)21-36(44)51-26)17-22(2)28-18-27(19-30(28)31)52-42-41(48-10)40(47-9)39(46-8)25(5)50-42/h17,20,23-32,34-35,37,39-42H,11-16,18-19,21H2,1-10H3/t23-,24-,25+,26+,27-,28+,29-,30-,31-,32+,34+,35+,37+,39+,40-,41-,42+/m1/s1

InChI Key

RDECBWLKMPEKPM-PSCJHHPTSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Aminoglycosides

Alternative Parents

Substituents

Aminoglycoside core
Macrolide
Glycosyl compound
O-glycosyl compound
Monosaccharide
Oxane
Amino acid or derivatives
Carboxylic acid ester
Ketone
Lactone
Tertiary amine
Tertiary aliphatic amine
Monocarboxylic acid or derivatives
Acetal
Ether
Dialkyl ether
Carboxylic acid derivative
Oxacycle
Organoheterocyclic compound
Organic oxide
Amine
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Organic nitrogen compound
Carbonyl group
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

spinosyn insecticide (CHEBI:9232 )
spinosyn (CHEBI:9232 )

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	4.25	ALOGPS
logP	5.84	ChemAxon
logS	-5.5	ALOGPS
pKa (Strongest Acidic)	19.45	ChemAxon
pKa (Strongest Basic)	8.56	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	111.22 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	201.86 m³·mol⁻¹	ChemAxon
Polarizability	86.82 Å³	ChemAxon
Number of Rings	6	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

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

C11056

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Spinosad

METLIN ID

Not Available

PubChem Compound

183094

PDB ID

Not Available

ChEBI ID

9232

Good Scents ID

Not Available

References

General References

McCormack PL: Spinosad: in pediculosis capitis. Am J Clin Dermatol. 2011 Oct 1;12(5):349-53. doi: 10.2165/11208070-000000000-00000. [PubMed:21834600 ]
Zhang J, Yang L, Lin L, Chen L, Zhou Y, Xu D: [Determination of spinosyns A and D residues in food by high performance liquid chromatography-tandem mass spectrometry]. Se Pu. 2011 Jul;29(7):637-42. [PubMed:22097790 ]
Ueno E, Ohno H, Watanabe M, Oshima H, Mikami E, Nemoto S, Matsuda R: [Analysis of spinosad in animal and fishery products by LC-MS]. Shokuhin Eiseigaku Zasshi. 2011;52(6):330-5. doi: 10.3358/shokueishi.52.330. [PubMed:22200799 ]
De Amicis CV, Graupner PR, Erickson JA, Paschal JW, Kirst HA, Creemer LC, Fanwick PE: The stereochemical outcome of electrophilic addition reactions on the 5,6-double bond in the spinosyns. J Org Chem. 2001 Dec 14;66(25):8431-5. doi: 10.1021/jo015830p. [PubMed:11735521 ]
Thompson DG, Harris BJ, Lanteigne LJ, Buscarini TM, Chartrand DT: Fate of spinosad in litter and soils of a mixed conifer stand in the Acadian forest region of New Brunswick. J Agric Food Chem. 2002 Feb 13;50(4):790-5. doi: 10.1021/jf011319l. [PubMed:11829646 ]
Kirst HA, Creemer LC, Naylor SA, Pugh PT, Snyder DE, Winkle JR, Lowe LB, Rothwell JT, Sparks TC, Worden TV: Evaluation and development of spinosyns to control ectoparasites on cattle and sheep. Curr Top Med Chem. 2002 Jul;2(7):675-99. doi: 10.2174/1568026023393615. [PubMed:12052185 ]
Liu S, Li QX: Photolysis of spinosyns in seawater, stream water and various aqueous solutions. Chemosphere. 2004 Sep;56(11):1121-7. doi: 10.1016/j.chemosphere.2004.04.055. [PubMed:15276725 ]
Ericsson JD, Kabaluk JT, Goettel MS, Myers JH: Spinosad interacts synergistically with the insect pathogen Metarhizium anisopliae against the exotic wireworms Agriotes lineatus and Agriotes obscurus (Coleoptera: Elateridae). J Econ Entomol. 2007 Feb;100(1):31-8. doi: 10.1603/0022-0493(2007)100[31:siswti]2.0.co;2. [PubMed:17370806 ]
Drozdzynski D, Kowalska J: Rapid analysis of organic farming insecticides in soil and produce using ultra-performance liquid chromatography/tandem mass spectrometry. Anal Bioanal Chem. 2009 Aug;394(8):2241-7. doi: 10.1007/s00216-009-2931-5. Epub 2009 Jul 5. [PubMed:19579019 ]
LOTUS database [Link]

Showing NP-Card for spinosyn d (NP0183792)

MOL for NP0183792 (spinosyn d)

3D MOL for NP0183792 (spinosyn d)

3D SDF for NP0183792 (spinosyn d)

3D-SDF for NP0183792 (spinosyn d)

PDB for NP0183792 (spinosyn d)

3D PDB for NP0183792 (spinosyn d)

SMILES for NP0183792 (spinosyn d)

INCHI for NP0183792 (spinosyn d)

Structure for NP0183792 (spinosyn d)

3D Structure for NP0183792 (spinosyn d)