Np mrd loader

Showing NP-Card for Ivermectin (NP0021831)

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Record Information
Version2.0
Created at2021-01-06 07:05:26 UTC
Updated at2021-07-15 17:37:24 UTC
NP-MRD IDNP0021831
Secondary Accession NumbersNone
Natural Product Identification
Common NameIvermectin
Provided ByNPAtlasNPAtlas Logo
Description Ivermectin is found in Streptomyces avermitilis. Ivermectin was first documented in 1983 (PMID: 6308762).
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0021831 (Ivermectin)


  Mrv1652307042108023D          

136142  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0021831 (Ivermectin)

     RDKit          3D

136142  0  0  0  0  0  0  0  0999 V2000
   -5.9539   -6.9893    0.4738 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0021831 (Ivermectin)


  Mrv1652307042108023D          

136142  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0021831

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]1([H])C(=C([H])[C@@]2([H])C(=O)O[C@@]3([H])C([H])([H])[C@]([H])(O[C@]4(O[C@@]([H])([C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C4([H])[H])C3([H])[H])C([H])([H])\C([H])=C(C([H])([H])[H])/[C@@]([H])(O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@]4([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(OC([H])([H])[H])C4([H])[H])[C@@]([H])(OC([H])([H])[H])C3([H])[H])[C@]([H])(\C([H])=C(\[H])/C(/[H])=C3/C([H])([H])O[C@@]1([H])[C@]23O[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C48H74O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,19,25-26,28,30-31,33-45,49-50,52H,11,16-18,20-24H2,1-10H3/b13-12-,27-15-,32-14-/t25-,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40+,41-,42-,43-,44-,45+,47+,48+/m0/s1

> <INCHI_KEY>
AZSNMRSAGSSBNP-AHUJXOJASA-N

> <FORMULA>
C48H74O14

> <MOLECULAR_WEIGHT>
875.106

> <EXACT_MASS>
874.507857063

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
136

> <JCHEM_AVERAGE_POLARIZABILITY>
96.55944766621788

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1'R,2R,4'S,5S,6S,8'R,10'Z,12'S,13'S,14'Z,16'Z,20'R,21'R,24'S)-6-[(2S)-butan-2-yl]-21',24'-dihydroxy-12'-{[(2R,4S,5S,6S)-5-{[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-5,11',13',22'-tetramethyl-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1^{4,8}.0^{20,24}]pentacosane]-10',14',16',22'-tetraen-2'-one

> <ALOGPS_LOGP>
4.37

> <JCHEM_LOGP>
5.825745655666666

> <ALOGPS_LOGS>
-5.15

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.169097736330777

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.467904937195897

> <JCHEM_PKA_STRONGEST_BASIC>
-3.4490751341790844

> <JCHEM_POLAR_SURFACE_AREA>
170.06

> <JCHEM_REFRACTIVITY>
230.32760000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.14e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1'R,2R,4'S,5S,6S,8'R,10'Z,12'S,13'S,14'Z,16'Z,20'R,21'R,24'S)-6-[(2S)-butan-2-yl]-21',24'-dihydroxy-12'-{[(2R,4S,5S,6S)-5-{[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-5,11',13',22'-tetramethyl-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1^{4,8}.0^{20,24}]pentacosane]-10',14',16',22'-tetraen-2'-one

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0021831 (Ivermectin)

     RDKit          3D

136142  0  0  0  0  0  0  0  0999 V2000
   -5.9539   -6.9893    0.4738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8844   -5.4985    0.6958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3603   -4.8082   -0.5639 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.4418   -5.2338   -1.6779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3871   -3.2880   -0.4145 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1236   -2.9187   -0.1304 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9546   -1.8027    0.7184 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.6469   -2.1946    2.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1053   -2.3590    1.8063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4865   -2.7653    0.4086 C   0  0  2  0  0  0  0  0  0  0  0  0
   -8.6970   -3.6683    0.5331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5135   -0.6304    0.0326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5607    0.5302   -0.2004 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7901    0.5652    1.1056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9221   -0.6751    0.9927 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7289   -0.5780    1.9055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6774   -1.4200    1.3511 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1696   -0.9643    0.4614 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6588   -1.8977   -0.5833 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6341    0.4379    0.5178 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9692    0.3798    0.4382 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8475    0.7545    1.3455 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5135   -0.5517    1.8242 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8296   -0.7777    1.1057 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1888   -2.0965    1.3637 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2627   -2.8185    0.1783 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7649    0.2432    1.6774 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9848    0.3112    1.0673 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0827    0.0531    1.8219 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7341   -1.2209    1.2624 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0442   -1.0193   -0.2044 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0963   -1.8393   -0.5472 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6883   -2.8162   -1.4761 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2655    0.4329   -0.5396 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1484    0.9808   -1.1944 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6676    1.2668    0.6252 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.1821    1.1672    0.8523 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0547    1.0234    1.8121 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0146    1.5630    1.6778 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8710    2.1495    3.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8746    1.5810    0.9297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0928    1.3954   -0.3730 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -1.2942    5.2661   -2.4889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2341    5.7126   -3.3850 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3583    4.9478   -3.0877 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0510    5.6542   -1.9643 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7748    7.0457   -2.0552 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6138    5.2307   -0.6322 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5209    6.2109    0.4870 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.3901    3.0053   -1.4867 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.8290    2.5953   -1.5569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6212    2.9947   -2.4467 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2176    1.7128   -0.5254 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8635    3.5636   -2.7322 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2954    2.7345   -3.7857 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

PDB for NP0021831 (Ivermectin)

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      -5.954  -6.989   0.474  0.00  0.00           C+0
HETATM    2  C   UNK     0      -5.884  -5.498   0.696  0.00  0.00           C+0
HETATM    3  C   UNK     0      -6.360  -4.808  -0.564  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.442  -5.234  -1.678  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.387  -3.288  -0.415  0.00  0.00           C+0
HETATM    6  O   UNK     0      -5.124  -2.919  -0.130  0.00  0.00           O+0
HETATM    7  C   UNK     0      -4.955  -1.803   0.718  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.647  -2.195   2.004  0.00  0.00           C+0
HETATM    9  C   UNK     0      -7.105  -2.359   1.806  0.00  0.00           C+0
HETATM   10  C   UNK     0      -7.487  -2.765   0.409  0.00  0.00           C+0
HETATM   11  C   UNK     0      -8.697  -3.668   0.533  0.00  0.00           C+0
HETATM   12  C   UNK     0      -5.513  -0.630   0.033  0.00  0.00           C+0
HETATM   13  C   UNK     0      -4.561   0.530  -0.200  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.790   0.565   1.106  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.922  -0.675   0.993  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.729  -0.578   1.906  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.677  -1.420   1.351  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.170  -0.964   0.461  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.659  -1.898  -0.583  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.634   0.438   0.518  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.969   0.380   0.438  0.00  0.00           O+0
HETATM   22  C   UNK     0       2.848   0.755   1.345  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.514  -0.552   1.824  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.830  -0.778   1.106  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.189  -2.096   1.364  0.00  0.00           O+0
HETATM   26  C   UNK     0       5.263  -2.818   0.178  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.765   0.243   1.677  0.00  0.00           C+0
HETATM   28  O   UNK     0       6.985   0.311   1.067  0.00  0.00           O+0
HETATM   29  C   UNK     0       8.083   0.053   1.822  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.734  -1.221   1.262  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.044  -1.019  -0.204  0.00  0.00           C+0
HETATM   32  O   UNK     0      10.096  -1.839  -0.547  0.00  0.00           O+0
HETATM   33  C   UNK     0       9.688  -2.816  -1.476  0.00  0.00           C+0
HETATM   34  C   UNK     0       9.265   0.433  -0.540  0.00  0.00           C+0
HETATM   35  O   UNK     0       8.148   0.981  -1.194  0.00  0.00           O+0
HETATM   36  C   UNK     0       9.668   1.267   0.625  0.00  0.00           C+0
HETATM   37  C   UNK     0      11.182   1.167   0.852  0.00  0.00           C+0
HETATM   38  O   UNK     0       9.055   1.023   1.812  0.00  0.00           O+0
HETATM   39  C   UNK     0       5.015   1.563   1.678  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.871   2.150   3.069  0.00  0.00           C+0
HETATM   41  O   UNK     0       3.875   1.581   0.930  0.00  0.00           O+0
HETATM   42  C   UNK     0      -0.093   1.395  -0.373  0.00  0.00           C+0
HETATM   43  C   UNK     0       0.668   2.676  -0.440  0.00  0.00           C+0
HETATM   44  C   UNK     0      -0.494   0.811  -1.647  0.00  0.00           C+0
HETATM   45  C   UNK     0      -0.547   1.476  -2.773  0.00  0.00           C+0
HETATM   46  C   UNK     0      -0.500   2.877  -3.009  0.00  0.00           C+0
HETATM   47  C   UNK     0      -1.421   3.780  -2.757  0.00  0.00           C+0
HETATM   48  C   UNK     0      -1.294   5.266  -2.489  0.00  0.00           C+0
HETATM   49  O   UNK     0      -2.234   5.713  -3.385  0.00  0.00           O+0
HETATM   50  C   UNK     0      -3.358   4.948  -3.088  0.00  0.00           C+0
HETATM   51  C   UNK     0      -4.051   5.654  -1.964  0.00  0.00           C+0
HETATM   52  O   UNK     0      -3.775   7.046  -2.055  0.00  0.00           O+0
HETATM   53  C   UNK     0      -3.614   5.231  -0.632  0.00  0.00           C+0
HETATM   54  C   UNK     0      -3.521   6.211   0.487  0.00  0.00           C+0
HETATM   55  C   UNK     0      -3.288   3.960  -0.375  0.00  0.00           C+0
HETATM   56  C   UNK     0      -3.390   3.005  -1.487  0.00  0.00           C+0
HETATM   57  C   UNK     0      -4.829   2.595  -1.557  0.00  0.00           C+0
HETATM   58  O   UNK     0      -5.621   2.995  -2.447  0.00  0.00           O+0
HETATM   59  O   UNK     0      -5.218   1.713  -0.525  0.00  0.00           O+0
HETATM   60  C   UNK     0      -2.864   3.564  -2.732  0.00  0.00           C+0
HETATM   61  O   UNK     0      -3.295   2.735  -3.786  0.00  0.00           O+0
HETATM   62  O   UNK     0      -3.609  -1.827   1.012  0.00  0.00           O+0
HETATM   63  H   UNK     0      -5.947  -7.453   1.503  0.00  0.00           H+0
HETATM   64  H   UNK     0      -6.883  -7.297  -0.003  0.00  0.00           H+0
HETATM   65  H   UNK     0      -5.028  -7.367  -0.022  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.802  -5.220   0.794  0.00  0.00           H+0
HETATM   67  H   UNK     0      -6.423  -5.228   1.602  0.00  0.00           H+0
HETATM   68  H   UNK     0      -7.360  -5.217  -0.793  0.00  0.00           H+0
HETATM   69  H   UNK     0      -5.508  -6.320  -1.774  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.419  -4.864  -1.452  0.00  0.00           H+0
HETATM   71  H   UNK     0      -5.840  -4.785  -2.624  0.00  0.00           H+0
HETATM   72  H   UNK     0      -6.577  -2.938  -1.480  0.00  0.00           H+0
HETATM   73  H   UNK     0      -5.217  -3.192   2.303  0.00  0.00           H+0
HETATM   74  H   UNK     0      -5.393  -1.527   2.846  0.00  0.00           H+0
HETATM   75  H   UNK     0      -7.456  -3.130   2.557  0.00  0.00           H+0
HETATM   76  H   UNK     0      -7.609  -1.419   2.135  0.00  0.00           H+0
HETATM   77  H   UNK     0      -7.900  -1.819  -0.063  0.00  0.00           H+0
HETATM   78  H   UNK     0      -9.011  -4.078  -0.448  0.00  0.00           H+0
HETATM   79  H   UNK     0      -9.564  -3.005   0.835  0.00  0.00           H+0
HETATM   80  H   UNK     0      -8.635  -4.408   1.331  0.00  0.00           H+0
HETATM   81  H   UNK     0      -6.316  -0.190   0.698  0.00  0.00           H+0
HETATM   82  H   UNK     0      -5.921  -0.866  -0.978  0.00  0.00           H+0
HETATM   83  H   UNK     0      -3.893   0.149  -1.035  0.00  0.00           H+0
HETATM   84  H   UNK     0      -4.509   0.510   1.944  0.00  0.00           H+0
HETATM   85  H   UNK     0      -3.142   1.397   1.275  0.00  0.00           H+0
HETATM   86  H   UNK     0      -2.474  -0.602  -0.049  0.00  0.00           H+0
HETATM   87  H   UNK     0      -2.084  -1.021   2.888  0.00  0.00           H+0
HETATM   88  H   UNK     0      -1.519   0.448   2.126  0.00  0.00           H+0
HETATM   89  H   UNK     0      -0.629  -2.467   1.717  0.00  0.00           H+0
HETATM   90  H   UNK     0       1.268  -2.679  -0.039  0.00  0.00           H+0
HETATM   91  H   UNK     0      -0.110  -2.456  -1.115  0.00  0.00           H+0
HETATM   92  H   UNK     0       1.297  -1.407  -1.339  0.00  0.00           H+0
HETATM   93  H   UNK     0       0.487   0.888   1.551  0.00  0.00           H+0
HETATM   94  H   UNK     0       2.458   1.190   2.294  0.00  0.00           H+0
HETATM   95  H   UNK     0       2.894  -1.441   1.587  0.00  0.00           H+0
HETATM   96  H   UNK     0       3.699  -0.584   2.892  0.00  0.00           H+0
HETATM   97  H   UNK     0       4.694  -0.621   0.000  0.00  0.00           H+0
HETATM   98  H   UNK     0       4.298  -2.837  -0.367  0.00  0.00           H+0
HETATM   99  H   UNK     0       5.997  -2.385  -0.535  0.00  0.00           H+0
HETATM  100  H   UNK     0       5.521  -3.861   0.417  0.00  0.00           H+0
HETATM  101  H   UNK     0       5.890  -0.029   2.767  0.00  0.00           H+0
HETATM  102  H   UNK     0       7.845  -0.191   2.883  0.00  0.00           H+0
HETATM  103  H   UNK     0       9.701  -1.319   1.805  0.00  0.00           H+0
HETATM  104  H   UNK     0       8.077  -2.077   1.464  0.00  0.00           H+0
HETATM  105  H   UNK     0       8.145  -1.353  -0.762  0.00  0.00           H+0
HETATM  106  H   UNK     0       8.878  -3.457  -1.063  0.00  0.00           H+0
HETATM  107  H   UNK     0       9.239  -2.249  -2.317  0.00  0.00           H+0
HETATM  108  H   UNK     0      10.544  -3.384  -1.849  0.00  0.00           H+0
HETATM  109  H   UNK     0      10.090   0.471  -1.296  0.00  0.00           H+0
HETATM  110  H   UNK     0       7.868   0.396  -1.932  0.00  0.00           H+0
HETATM  111  H   UNK     0       9.498   2.344   0.339  0.00  0.00           H+0
HETATM  112  H   UNK     0      11.375   1.677   1.819  0.00  0.00           H+0
HETATM  113  H   UNK     0      11.498   0.112   0.926  0.00  0.00           H+0
HETATM  114  H   UNK     0      11.706   1.730   0.069  0.00  0.00           H+0
HETATM  115  H   UNK     0       5.716   2.291   1.155  0.00  0.00           H+0
HETATM  116  H   UNK     0       4.349   3.107   2.952  0.00  0.00           H+0
HETATM  117  H   UNK     0       4.467   1.472   3.816  0.00  0.00           H+0
HETATM  118  H   UNK     0       5.920   2.413   3.397  0.00  0.00           H+0
HETATM  119  H   UNK     0      -1.044   1.652   0.149  0.00  0.00           H+0
HETATM  120  H   UNK     0       1.278   2.850  -1.315  0.00  0.00           H+0
HETATM  121  H   UNK     0       1.381   2.711   0.438  0.00  0.00           H+0
HETATM  122  H   UNK     0       0.036   3.586  -0.273  0.00  0.00           H+0
HETATM  123  H   UNK     0      -0.764  -0.221  -1.658  0.00  0.00           H+0
HETATM  124  H   UNK     0      -0.605   0.793  -3.649  0.00  0.00           H+0
HETATM  125  H   UNK     0       0.410   3.321  -3.501  0.00  0.00           H+0
HETATM  126  H   UNK     0      -1.389   5.539  -1.458  0.00  0.00           H+0
HETATM  127  H   UNK     0      -0.295   5.626  -2.833  0.00  0.00           H+0
HETATM  128  H   UNK     0      -4.035   4.946  -3.953  0.00  0.00           H+0
HETATM  129  H   UNK     0      -5.153   5.618  -2.014  0.00  0.00           H+0
HETATM  130  H   UNK     0      -4.069   7.394  -2.937  0.00  0.00           H+0
HETATM  131  H   UNK     0      -2.553   6.115   1.014  0.00  0.00           H+0
HETATM  132  H   UNK     0      -3.617   7.255   0.124  0.00  0.00           H+0
HETATM  133  H   UNK     0      -4.344   5.947   1.214  0.00  0.00           H+0
HETATM  134  H   UNK     0      -2.959   3.654   0.617  0.00  0.00           H+0
HETATM  135  H   UNK     0      -2.867   2.051  -1.300  0.00  0.00           H+0
HETATM  136  H   UNK     0      -2.627   2.878  -4.521  0.00  0.00           H+0
CONECT    1    2   63   64   65                                             
CONECT    2    1    3   66   67                                             
CONECT    3    2    4    5   68                                             
CONECT    4    3   69   70   71                                             
CONECT    5    3    6   10   72                                             
CONECT    6    5    7                                                       
CONECT    7    6    8   12   62                                             
CONECT    8    7    9   73   74                                             
CONECT    9    8   10   75   76                                             
CONECT   10    9   11    5   77                                             
CONECT   11   10   78   79   80                                             
CONECT   12    7   13   81   82                                             
CONECT   13   12   14   59   83                                             
CONECT   14   13   15   84   85                                             
CONECT   15   14   16   62   86                                             
CONECT   16   15   17   87   88                                             
CONECT   17   16   18   89                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18   90   91   92                                             
CONECT   20   18   21   42   93                                             
CONECT   21   20   22                                                       
CONECT   22   21   23   41   94                                             
CONECT   23   22   24   95   96                                             
CONECT   24   23   25   27   97                                             
CONECT   25   24   26                                                       
CONECT   26   25   98   99  100                                             
CONECT   27   24   28   39  101                                             
CONECT   28   27   29                                                       
CONECT   29   28   30   38  102                                             
CONECT   30   29   31  103  104                                             
CONECT   31   30   32   34  105                                             
CONECT   32   31   33                                                       
CONECT   33   32  106  107  108                                             
CONECT   34   31   35   36  109                                             
CONECT   35   34  110                                                       
CONECT   36   34   37   38  111                                             
CONECT   37   36  112  113  114                                             
CONECT   38   36   29                                                       
CONECT   39   27   40   41  115                                             
CONECT   40   39  116  117  118                                             
CONECT   41   39   22                                                       
CONECT   42   20   43   44  119                                             
CONECT   43   42  120  121  122                                             
CONECT   44   42   45  123                                                  
CONECT   45   44   46  124                                                  
CONECT   46   45   47  125                                                  
CONECT   47   46   48   60                                                  
CONECT   48   47   49  126  127                                             
CONECT   49   48   50                                                       
CONECT   50   49   51   60  128                                             
CONECT   51   50   52   53  129                                             
CONECT   52   51  130                                                       
CONECT   53   51   54   55                                                  
CONECT   54   53  131  132  133                                             
CONECT   55   53   56  134                                                  
CONECT   56   55   57   60  135                                             
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   13                                                       
CONECT   60   56   61   47   50                                             
CONECT   61   60  136                                                       
CONECT   62   15    7                                                       
CONECT   63    1                                                            
CONECT   64    1                                                            
CONECT   65    1                                                            
CONECT   66    2                                                            
CONECT   67    2                                                            
CONECT   68    3                                                            
CONECT   69    4                                                            
CONECT   70    4                                                            
CONECT   71    4                                                            
CONECT   72    5                                                            
CONECT   73    8                                                            
CONECT   74    8                                                            
CONECT   75    9                                                            
CONECT   76    9                                                            
CONECT   77   10                                                            
CONECT   78   11                                                            
CONECT   79   11                                                            
CONECT   80   11                                                            
CONECT   81   12                                                            
CONECT   82   12                                                            
CONECT   83   13                                                            
CONECT   84   14                                                            
CONECT   85   14                                                            
CONECT   86   15                                                            
CONECT   87   16                                                            
CONECT   88   16                                                            
CONECT   89   17                                                            
CONECT   90   19                                                            
CONECT   91   19                                                            
CONECT   92   19                                                            
CONECT   93   20                                                            
CONECT   94   22                                                            
CONECT   95   23                                                            
CONECT   96   23                                                            
CONECT   97   24                                                            
CONECT   98   26                                                            
CONECT   99   26                                                            
CONECT  100   26                                                            
CONECT  101   27                                                            
CONECT  102   29                                                            
CONECT  103   30                                                            
CONECT  104   30                                                            
CONECT  105   31                                                            
CONECT  106   33                                                            
CONECT  107   33                                                            
CONECT  108   33                                                            
CONECT  109   34                                                            
CONECT  110   35                                                            
CONECT  111   36                                                            
CONECT  112   37                                                            
CONECT  113   37                                                            
CONECT  114   37                                                            
CONECT  115   39                                                            
CONECT  116   40                                                            
CONECT  117   40                                                            
CONECT  118   40                                                            
CONECT  119   42                                                            
CONECT  120   43                                                            
CONECT  121   43                                                            
CONECT  122   43                                                            
CONECT  123   44                                                            
CONECT  124   45                                                            
CONECT  125   46                                                            
CONECT  126   48                                                            
CONECT  127   48                                                            
CONECT  128   50                                                            
CONECT  129   51                                                            
CONECT  130   52                                                            
CONECT  131   54                                                            
CONECT  132   54                                                            
CONECT  133   54                                                            
CONECT  134   55                                                            
CONECT  135   56                                                            
CONECT  136   61                                                            
MASTER        0    0    0    0    0    0    0    0  136    0  284    0
END
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3D PDB for NP0021831 (Ivermectin)

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SMILES for NP0021831 (Ivermectin)
[H]O[C@]1([H])C(=C([H])[C@@]2([H])C(=O)O[C@@]3([H])C([H])([H])[C@]([H])(O[C@]4(O[C@@]([H])([C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C4([H])[H])C3([H])[H])C([H])([H])\C([H])=C(C([H])([H])[H])/[C@@]([H])(O[C@]3([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@]4([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]([H])(OC([H])([H])[H])C4([H])[H])[C@@]([H])(OC([H])([H])[H])C3([H])[H])[C@]([H])(\C([H])=C(\[H])/C(/[H])=C3/C([H])([H])O[C@@]1([H])[C@]23O[H])C([H])([H])[H])C([H])([H])[H]
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INCHI for NP0021831 (Ivermectin)
InChI=1S/C48H74O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,19,25-26,28,30-31,33-45,49-50,52H,11,16-18,20-24H2,1-10H3/b13-12-,27-15-,32-14-/t25-,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40+,41-,42-,43-,44-,45+,47+,48+/m0/s1
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View in JSmolView NMR Assignments
SynonymsNot Available
Chemical FormulaC48H74O14
Average Mass875.1060 Da
Monoisotopic Mass874.50786 Da
IUPAC Name(1'R,2R,4'S,5S,6S,8'R,10'Z,12'S,13'S,14'Z,16'Z,20'R,21'R,24'S)-6-[(2S)-butan-2-yl]-21',24'-dihydroxy-12'-{[(2R,4S,5S,6S)-5-{[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-5,11',13',22'-tetramethyl-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1^{4,8}.0^{20,24}]pentacosane]-10',14',16',22'-tetraen-2'-one
Traditional Name(1'R,2R,4'S,5S,6S,8'R,10'Z,12'S,13'S,14'Z,16'Z,20'R,21'R,24'S)-6-[(2S)-butan-2-yl]-21',24'-dihydroxy-12'-{[(2R,4S,5S,6S)-5-{[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-4-methoxy-6-methyloxan-2-yl]oxy}-5,11',13',22'-tetramethyl-3',7',19'-trioxaspiro[oxane-2,6'-tetracyclo[15.6.1.1^{4,8}.0^{20,24}]pentacosane]-10',14',16',22'-tetraen-2'-one
CAS Registry NumberNot Available
SMILES
CC[C@H](C)[C@@H]1O[C@]2(CC[C@@H]1C)C[C@@H]1C[C@@H](C\C=C(C)/[C@@H](O[C@H]3C[C@H](OC)[C@@H](O[C@H]4C[C@H](OC)[C@@H](O)[C@H](C)O4)[C@H](C)O3)[C@@H](C)\C=C/C=C3/CO[C@@H]4[C@H](O)C(C)=C[C@@H](C(=O)O1)[C@]34O)O2
InChI Identifier
InChI=1S/C48H74O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,19,25-26,28,30-31,33-45,49-50,52H,11,16-18,20-24H2,1-10H3/b13-12-,27-15-,32-14-/t25-,26-,28-,30-,31-,33+,34-,35-,36-,37-,38-,39-,40+,41-,42-,43-,44-,45+,47+,48+/m0/s1
InChI KeyAZSNMRSAGSSBNP-AHUJXOJASA-N
Experimental Spectra
Not Available
Predicted Spectra
Spectrum TypeDescriptionDepositor IDDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 25 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 252 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 50 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 75 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 101 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 126 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 151 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 176 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 201 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 226 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Streptomyces avermitilisNPAtlas
Chemical Taxonomy
ClassificationNot classified
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP4.37ALOGPS
logP5.83ChemAxon
logS-5.2ALOGPS
pKa (Strongest Acidic)12.47ChemAxon
pKa (Strongest Basic)-3.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count13ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area170.06 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity230.33 m³·mol⁻¹ChemAxon
Polarizability96.56 ųChemAxon
Number of Rings7ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
External LinksNot Available
References
General References
  1. Campbell WC, Fisher MH, Stapley EO, Albers-Schonberg G, Jacob TA: Ivermectin: a potent new antiparasitic agent. Science. 1983 Aug 26;221(4613):823-8. doi: 10.1126/science.6308762. [PubMed:6308762  ]