NP-MRD: Showing NP-Card for Lobophorin A (NP0001754)

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Record Information

Version

2.0

Created at

2020-10-21 16:06:50 UTC

Updated at

2024-09-12 19:47:36 UTC

NP-MRD ID

NP0001754

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Lobophorin A

Provided By

NPAtlas

Description

Lobophorin A is found in Actinomyces sp. Lobophorin A was first documented in 2011 (PMID: 21556165). Based on a literature review a small amount of articles have been published on Lobophorin A (PMID: 35572656) (PMID: 32019976) (PMID: 26288688).

Structure

MOL SDF PDB SMILES InChI

NP0001754
  Mrv2104 05272322193D          

174182  0  0  0  0            999 V2000
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M  END

NP0001754
  Mrv2104 05272322193D          

174182  0  0  0  0            999 V2000
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    2.9670   -3.3913    1.4235 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8700   -2.5712    2.9730 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2270    1.5096    2.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7038    1.7310    3.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3073    1.7503    4.0921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6787    0.2909    3.1677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7292    3.8223    1.8261 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4335    3.7674    2.9955 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3885    4.7300    0.3500 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9090    4.2978    2.2770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9100    5.4190    0.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7949    5.6509    2.2126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3276    2.1856    0.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2999    4.1952   -2.2496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1264    4.7394   -3.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7099    5.4365   -1.5069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0641    5.4807   -2.0302 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2198    4.9799    2.7072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2356    3.4913    3.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2606    4.4266    4.2280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0300    5.2842    1.3959 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0878    6.3096    2.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7127    5.8039    2.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.5255    3.4171    4.4294 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.0932    3.8089    2.7838 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.0964    1.9845    3.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2593    1.0386    2.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6669    1.3385    2.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3163    0.0252    0.9007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9314    2.5021   -1.9063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9689    2.3548   -0.4781 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1983    1.2644   -1.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7116   -0.8571   -0.1974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0350   -2.0406    0.8956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.7421   -2.7567   -2.5451 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.2960   -2.9922   -1.7484 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.5286   -1.4042   -1.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1667   -3.3789    0.9003 H   0  0  0  0  0  0  0  0  0  0  0  0
  -11.1417   -1.7757    0.5499 H   0  0  0  0  0  0  0  0  0  0  0  0
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 82173  1  0  0  0  0
 82174  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0001754

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=O)O[C@@]3(C2=O)C([H])([H])[C@]([H])(C(=C([H])[C@@]3([H])\C([H])=C(C([H])([H])[H])\[C@@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(N([H])C(=O)OC([H])([H])[H])[C@](N([H])[H])(C([H])([H])[H])C2([H])[H])C([H])([H])\C([H])=C(C([H])([H])[H])\[C@]2([H])C([H])=C([H])[C@]3([H])[C@@]([H])(O[C@]4([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[C@]5([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@@]6([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(OC([H])([H])[H])[C@]([H])(O[H])C6([H])[H])[C@]([H])(O[H])C5([H])[H])C4([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@@]3([H])[C@]12C([H])([H])[H])C([H])([H])O[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1/C61H92N2O19/c1-27-14-17-42(78-47-25-59(10,62)54(35(9)77-47)63-58(71)73-13)28(2)19-37-20-36(26-64)31(5)24-61(37)56(69)48(57(70)82-61)55(68)60(11)39(27)16-15-38-49(60)29(3)18-30(4)51(38)80-46-23-43(50(67)32(6)74-46)79-44-22-41(66)53(34(8)76-44)81-45-21-40(65)52(72-12)33(7)75-45/h14-16,19-20,29-35,37-47,49-54,64-68H,17-18,21-26,62H2,1-13H3,(H,63,71)/b27-14+,28-19+,55-48-/t29-,30-,31+,32-,33-,34-,35+,37+,38-,39-,40+,41+,42-,43+,44-,45+,46-,47-,49+,50-,51-,52-,53-,54-,59-,60+,61-/s2

> <INCHI_KEY>
BFIFMYVVBKSDFE-ZBOJFLSTNA-N

> <FORMULA>
C61H92N2O19

> <MOLECULAR_WEIGHT>
1157.402

> <EXACT_MASS>
1156.62942875

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
174

> <JCHEM_AVERAGE_POLARIZABILITY>
127.67958465559292

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl N-[(2R,3R,4S,6R)-4-amino-6-{[(1S,3R,6S,7E,9S,11E,13S,16S,17S,18S,20S,21R,22S)-23-hydroxy-17-{[(2R,4R,5S,6S)-5-hydroxy-4-{[(2S,4R,5R,6S)-4-hydroxy-5-{[(2R,4R,5R,6S)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-4-(hydroxymethyl)-3,8,12,18,20,22-hexamethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.0^{1,6}.0^{13,22}.0^{16,21}]heptacosa-4,7,11,14,23-pentaen-9-yl]oxy}-2,4-dimethyloxan-3-yl]carbamate

> <JCHEM_LOGP>
3.762621191537725

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.012768445747655

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.837654440746043

> <JCHEM_PKA_STRONGEST_BASIC>
9.392145276593657

> <JCHEM_POLAR_SURFACE_AREA>
291.93999999999994

> <JCHEM_REFRACTIVITY>
298.46240000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
methyl N-[(2R,3R,4S,6R)-4-amino-6-{[(1S,3R,6S,7E,9S,11E,13S,16S,17S,18S,20S,21R,22S)-23-hydroxy-17-{[(2R,4R,5S,6S)-5-hydroxy-4-{[(2S,4R,5R,6S)-4-hydroxy-5-{[(2R,4R,5R,6S)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-4-(hydroxymethyl)-3,8,12,18,20,22-hexamethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.0^{1,6}.0^{13,22}.0^{16,21}]heptacosa-4,7,11,14,23-pentaen-9-yl]oxy}-2,4-dimethyloxan-3-yl]carbamate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 27-MAY-23   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: NP0001754                                         
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   27-MAY-23         0                                  
HETATM    1  C   UNK     0     -13.090  -7.076  -0.232  0.00  0.00           C+0
HETATM    2  O   UNK     0     -11.968  -6.509  -0.904  0.00  0.00           O+0
HETATM    3  C   UNK     0     -11.194  -5.727  -0.117  0.00  0.00           C+0
HETATM    4  O   UNK     0     -11.416  -5.465   1.052  0.00  0.00           O+0
HETATM    5  N   UNK     0     -10.145  -5.262  -0.844  0.00  0.00           N+0
HETATM    6  C   UNK     0      -9.130  -4.340  -0.324  0.00  0.00           C+0
HETATM    7  C   UNK     0      -7.736  -4.505  -0.997  0.00  0.00           C+0
HETATM    8  C   UNK     0      -7.566  -5.763  -1.843  0.00  0.00           C+0
HETATM    9  O   UNK     0      -7.433  -3.388  -1.835  0.00  0.00           O+0
HETATM   10  C   UNK     0      -7.228  -2.199  -1.073  0.00  0.00           C+0
HETATM   11  O   UNK     0      -7.021  -1.116  -1.981  0.00  0.00           O+0
HETATM   12  C   UNK     0      -5.926  -0.263  -1.609  0.00  0.00           C+0
HETATM   13  C   UNK     0      -5.287   0.293  -2.903  0.00  0.00           C+0
HETATM   14  C   UNK     0      -4.076   1.214  -2.844  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.965   1.193  -2.069  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.716   0.136  -1.034  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.822   2.199  -2.360  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.555   1.423  -2.647  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.512   1.415  -1.840  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.600   2.202  -0.557  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.226   1.360   0.594  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.662   1.485   0.494  0.00  0.00           O+0
HETATM   23  C   UNK     0       3.352   0.276   0.193  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.841   0.623   0.123  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.699  -0.606  -0.189  0.00  0.00           C+0
HETATM   26  O   UNK     0       6.979  -0.484   0.461  0.00  0.00           O+0
HETATM   27  C   UNK     0       7.993   0.144  -0.330  0.00  0.00           C+0
HETATM   28  C   UNK     0       9.219   0.277   0.565  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.371   0.873  -0.228  0.00  0.00           C+0
HETATM   30  O   UNK     0      11.499   1.064   0.614  0.00  0.00           O+0
HETATM   31  C   UNK     0      10.685   0.013  -1.472  0.00  0.00           C+0
HETATM   32  O   UNK     0      11.190  -1.301  -1.142  0.00  0.00           O+0
HETATM   33  C   UNK     0      12.556  -1.335  -0.730  0.00  0.00           C+0
HETATM   34  C   UNK     0      13.218  -2.573  -1.339  0.00  0.00           C+0
HETATM   35  C   UNK     0      13.366  -3.666  -0.291  0.00  0.00           C+0
HETATM   36  O   UNK     0      13.894  -4.841  -0.902  0.00  0.00           O+0
HETATM   37  C   UNK     0      14.229  -3.165   0.891  0.00  0.00           C+0
HETATM   38  O   UNK     0      15.640  -3.147   0.616  0.00  0.00           O+0
HETATM   39  C   UNK     0      16.306  -4.377   0.875  0.00  0.00           C+0
HETATM   40  C   UNK     0      13.854  -1.700   1.220  0.00  0.00           C+0
HETATM   41  C   UNK     0      13.836  -1.466   2.728  0.00  0.00           C+0
HETATM   42  O   UNK     0      12.564  -1.358   0.703  0.00  0.00           O+0
HETATM   43  C   UNK     0       9.382  -0.207  -2.278  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.968   1.016  -3.090  0.00  0.00           C+0
HETATM   45  O   UNK     0       8.288  -0.665  -1.463  0.00  0.00           O+0
HETATM   46  C   UNK     0       5.049  -1.904   0.334  0.00  0.00           C+0
HETATM   47  O   UNK     0       6.037  -2.880   0.658  0.00  0.00           O+0
HETATM   48  C   UNK     0       4.155  -1.578   1.536  0.00  0.00           C+0
HETATM   49  C   UNK     0       3.556  -2.832   2.160  0.00  0.00           C+0
HETATM   50  O   UNK     0       3.064  -0.730   1.162  0.00  0.00           O+0
HETATM   51  C   UNK     0       0.784   1.887   1.986  0.00  0.00           C+0
HETATM   52  C   UNK     0       1.669   1.388   3.130  0.00  0.00           C+0
HETATM   53  C   UNK     0       0.720   3.423   1.995  0.00  0.00           C+0
HETATM   54  C   UNK     0      -0.230   4.021   0.916  0.00  0.00           C+0
HETATM   55  C   UNK     0      -1.283   4.883   1.602  0.00  0.00           C+0
HETATM   56  C   UNK     0      -0.731   2.926  -0.100  0.00  0.00           C+0
HETATM   57  C   UNK     0      -1.598   3.406  -1.337  0.00  0.00           C+0
HETATM   58  C   UNK     0      -0.733   4.500  -2.077  0.00  0.00           C+0
HETATM   59  C   UNK     0      -3.010   4.049  -1.123  0.00  0.00           C+0
HETATM   60  O   UNK     0      -3.313   4.876  -2.228  0.00  0.00           O+0
HETATM   61  C   UNK     0      -3.959   3.873  -0.175  0.00  0.00           C+0
HETATM   62  C   UNK     0      -5.266   4.539  -0.353  0.00  0.00           C+0
HETATM   63  O   UNK     0      -5.496   5.489  -1.089  0.00  0.00           O+0
HETATM   64  O   UNK     0      -6.172   3.944   0.453  0.00  0.00           O+0
HETATM   65  C   UNK     0      -5.553   3.186   1.517  0.00  0.00           C+0
HETATM   66  C   UNK     0      -5.725   4.012   2.796  0.00  0.00           C+0
HETATM   67  C   UNK     0      -7.224   4.228   3.147  0.00  0.00           C+0
HETATM   68  C   UNK     0      -7.789   5.472   2.445  0.00  0.00           C+0
HETATM   69  C   UNK     0      -8.104   3.003   2.871  0.00  0.00           C+0
HETATM   70  C   UNK     0      -9.523   3.092   3.384  0.00  0.00           C+0
HETATM   71  O   UNK     0     -10.182   1.836   3.317  0.00  0.00           O+0
HETATM   72  C   UNK     0      -7.620   1.911   2.235  0.00  0.00           C+0
HETATM   73  C   UNK     0      -6.204   1.804   1.739  0.00  0.00           C+0
HETATM   74  C   UNK     0      -6.005   0.821   0.610  0.00  0.00           C+0
HETATM   75  C   UNK     0      -6.444   0.815  -0.665  0.00  0.00           C+0
HETATM   76  C   UNK     0      -7.435   1.789  -1.243  0.00  0.00           C+0
HETATM   77  C   UNK     0      -4.115   3.056   1.048  0.00  0.00           C+0
HETATM   78  O   UNK     0      -3.258   2.382   1.594  0.00  0.00           O+0
HETATM   79  C   UNK     0      -8.404  -1.910  -0.134  0.00  0.00           C+0
HETATM   80  C   UNK     0      -9.607  -2.842  -0.350  0.00  0.00           C+0
HETATM   81  C   UNK     0     -10.330  -2.482  -1.664  0.00  0.00           C+0
HETATM   82  N   UNK     0     -10.547  -2.574   0.765  0.00  0.00           N+0
HETATM   83  H   UNK     0     -13.699  -7.604  -0.973  0.00  0.00           H+0
HETATM   84  H   UNK     0     -12.758  -7.798   0.520  0.00  0.00           H+0
HETATM   85  H   UNK     0     -13.709  -6.297   0.226  0.00  0.00           H+0
HETATM   86  H   UNK     0     -10.214  -5.416  -1.839  0.00  0.00           H+0
HETATM   87  H   UNK     0      -8.984  -4.633   0.726  0.00  0.00           H+0
HETATM   88  H   UNK     0      -6.972  -4.546  -0.205  0.00  0.00           H+0
HETATM   89  H   UNK     0      -8.197  -5.728  -2.737  0.00  0.00           H+0
HETATM   90  H   UNK     0      -6.536  -5.835  -2.206  0.00  0.00           H+0
HETATM   91  H   UNK     0      -7.793  -6.667  -1.272  0.00  0.00           H+0
HETATM   92  H   UNK     0      -6.327  -2.365  -0.469  0.00  0.00           H+0
HETATM   93  H   UNK     0      -5.161  -0.874  -1.122  0.00  0.00           H+0
HETATM   94  H   UNK     0      -6.069   0.820  -3.470  0.00  0.00           H+0
HETATM   95  H   UNK     0      -5.020  -0.552  -3.552  0.00  0.00           H+0
HETATM   96  H   UNK     0      -4.131   1.990  -3.609  0.00  0.00           H+0
HETATM   97  H   UNK     0      -3.010  -0.857  -1.404  0.00  0.00           H+0
HETATM   98  H   UNK     0      -1.661   0.042  -0.750  0.00  0.00           H+0
HETATM   99  H   UNK     0      -3.264   0.356  -0.111  0.00  0.00           H+0
HETATM  100  H   UNK     0      -2.061   2.675  -3.324  0.00  0.00           H+0
HETATM  101  H   UNK     0      -0.538   0.840  -3.564  0.00  0.00           H+0
HETATM  102  H   UNK     0       1.387   0.846  -2.143  0.00  0.00           H+0
HETATM  103  H   UNK     0       1.337   2.984  -0.791  0.00  0.00           H+0
HETATM  104  H   UNK     0       0.917   0.310   0.508  0.00  0.00           H+0
HETATM  105  H   UNK     0       3.019  -0.095  -0.785  0.00  0.00           H+0
HETATM  106  H   UNK     0       5.152   1.060   1.081  0.00  0.00           H+0
HETATM  107  H   UNK     0       5.025   1.409  -0.616  0.00  0.00           H+0
HETATM  108  H   UNK     0       5.838  -0.707  -1.274  0.00  0.00           H+0
HETATM  109  H   UNK     0       7.633   1.131  -0.639  0.00  0.00           H+0
HETATM  110  H   UNK     0       8.999   0.879   1.454  0.00  0.00           H+0
HETATM  111  H   UNK     0       9.515  -0.710   0.945  0.00  0.00           H+0
HETATM  112  H   UNK     0      10.085   1.878  -0.560  0.00  0.00           H+0
HETATM  113  H   UNK     0      11.733   0.181   0.973  0.00  0.00           H+0
HETATM  114  H   UNK     0      11.431   0.514  -2.108  0.00  0.00           H+0
HETATM  115  H   UNK     0      13.090  -0.440  -1.077  0.00  0.00           H+0
HETATM  116  H   UNK     0      14.212  -2.308  -1.717  0.00  0.00           H+0
HETATM  117  H   UNK     0      12.659  -2.941  -2.210  0.00  0.00           H+0
HETATM  118  H   UNK     0      12.366  -3.919   0.080  0.00  0.00           H+0
HETATM  119  H   UNK     0      13.677  -5.594  -0.321  0.00  0.00           H+0
HETATM  120  H   UNK     0      14.044  -3.817   1.758  0.00  0.00           H+0
HETATM  121  H   UNK     0      15.994  -4.802   1.832  0.00  0.00           H+0
HETATM  122  H   UNK     0      17.375  -4.176   0.936  0.00  0.00           H+0
HETATM  123  H   UNK     0      16.136  -5.094   0.072  0.00  0.00           H+0
HETATM  124  H   UNK     0      14.593  -1.005   0.796  0.00  0.00           H+0
HETATM  125  H   UNK     0      13.097  -2.110   3.216  0.00  0.00           H+0
HETATM  126  H   UNK     0      14.820  -1.664   3.171  0.00  0.00           H+0
HETATM  127  H   UNK     0      13.550  -0.433   2.950  0.00  0.00           H+0
HETATM  128  H   UNK     0       9.559  -1.021  -2.993  0.00  0.00           H+0
HETATM  129  H   UNK     0       8.783   1.895  -2.463  0.00  0.00           H+0
HETATM  130  H   UNK     0       9.741   1.277  -3.821  0.00  0.00           H+0
HETATM  131  H   UNK     0       8.036   0.815  -3.628  0.00  0.00           H+0
HETATM  132  H   UNK     0       4.425  -2.315  -0.468  0.00  0.00           H+0
HETATM  133  H   UNK     0       6.901  -2.470   0.441  0.00  0.00           H+0
HETATM  134  H   UNK     0       4.734  -1.067   2.316  0.00  0.00           H+0
HETATM  135  H   UNK     0       4.330  -3.491   2.563  0.00  0.00           H+0
HETATM  136  H   UNK     0       2.967  -3.391   1.424  0.00  0.00           H+0
HETATM  137  H   UNK     0       2.870  -2.571   2.973  0.00  0.00           H+0
HETATM  138  H   UNK     0      -0.227   1.510   2.190  0.00  0.00           H+0
HETATM  139  H   UNK     0       2.704   1.731   3.021  0.00  0.00           H+0
HETATM  140  H   UNK     0       1.307   1.750   4.092  0.00  0.00           H+0
HETATM  141  H   UNK     0       1.679   0.291   3.168  0.00  0.00           H+0
HETATM  142  H   UNK     0       1.729   3.822   1.826  0.00  0.00           H+0
HETATM  143  H   UNK     0       0.434   3.767   2.995  0.00  0.00           H+0
HETATM  144  H   UNK     0       0.389   4.730   0.350  0.00  0.00           H+0
HETATM  145  H   UNK     0      -1.909   4.298   2.277  0.00  0.00           H+0
HETATM  146  H   UNK     0      -1.910   5.419   0.889  0.00  0.00           H+0
HETATM  147  H   UNK     0      -0.795   5.651   2.213  0.00  0.00           H+0
HETATM  148  H   UNK     0      -1.328   2.186   0.435  0.00  0.00           H+0
HETATM  149  H   UNK     0       0.300   4.195  -2.250  0.00  0.00           H+0
HETATM  150  H   UNK     0      -1.126   4.739  -3.069  0.00  0.00           H+0
HETATM  151  H   UNK     0      -0.710   5.436  -1.507  0.00  0.00           H+0
HETATM  152  H   UNK     0      -4.064   5.481  -2.030  0.00  0.00           H+0
HETATM  153  H   UNK     0      -5.220   4.980   2.707  0.00  0.00           H+0
HETATM  154  H   UNK     0      -5.236   3.491   3.631  0.00  0.00           H+0
HETATM  155  H   UNK     0      -7.261   4.427   4.228  0.00  0.00           H+0
HETATM  156  H   UNK     0      -8.030   5.284   1.396  0.00  0.00           H+0
HETATM  157  H   UNK     0      -7.088   6.310   2.491  0.00  0.00           H+0
HETATM  158  H   UNK     0      -8.713   5.804   2.931  0.00  0.00           H+0
HETATM  159  H   UNK     0      -9.525   3.417   4.429  0.00  0.00           H+0
HETATM  160  H   UNK     0     -10.093   3.809   2.784  0.00  0.00           H+0
HETATM  161  H   UNK     0     -11.096   1.984   3.603  0.00  0.00           H+0
HETATM  162  H   UNK     0      -8.259   1.039   2.103  0.00  0.00           H+0
HETATM  163  H   UNK     0      -5.667   1.339   2.581  0.00  0.00           H+0
HETATM  164  H   UNK     0      -5.316   0.025   0.901  0.00  0.00           H+0
HETATM  165  H   UNK     0      -6.931   2.502  -1.906  0.00  0.00           H+0
HETATM  166  H   UNK     0      -7.969   2.355  -0.478  0.00  0.00           H+0
HETATM  167  H   UNK     0      -8.198   1.264  -1.829  0.00  0.00           H+0
HETATM  168  H   UNK     0      -8.712  -0.857  -0.197  0.00  0.00           H+0
HETATM  169  H   UNK     0      -8.035  -2.041   0.896  0.00  0.00           H+0
HETATM  170  H   UNK     0      -9.742  -2.757  -2.545  0.00  0.00           H+0
HETATM  171  H   UNK     0     -11.296  -2.992  -1.748  0.00  0.00           H+0
HETATM  172  H   UNK     0     -10.529  -1.404  -1.726  0.00  0.00           H+0
HETATM  173  H   UNK     0     -11.167  -3.379   0.900  0.00  0.00           H+0
HETATM  174  H   UNK     0     -11.142  -1.776   0.550  0.00  0.00           H+0
CONECT    1    2   83   84   85                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   86                                                  
CONECT    6    5    7   80   87                                             
CONECT    7    6    8    9   88                                             
CONECT    8    7   89   90   91                                             
CONECT    9    7   10                                                       
CONECT   10    9   11   79   92                                             
CONECT   11   10   12                                                       
CONECT   12   11   13   75   93                                             
CONECT   13   12   14   94   95                                             
CONECT   14   13   15   96                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15   97   98   99                                             
CONECT   17   15   18   57  100                                             
CONECT   18   17   19  101                                                  
CONECT   19   18   20  102                                                  
CONECT   20   19   21   56  103                                             
CONECT   21   20   22   51  104                                             
CONECT   22   21   23                                                       
CONECT   23   22   24   50  105                                             
CONECT   24   23   25  106  107                                             
CONECT   25   24   26   46  108                                             
CONECT   26   25   27                                                       
CONECT   27   26   28   45  109                                             
CONECT   28   27   29  110  111                                             
CONECT   29   28   30   31  112                                             
CONECT   30   29  113                                                       
CONECT   31   29   32   43  114                                             
CONECT   32   31   33                                                       
CONECT   33   32   34   42  115                                             
CONECT   34   33   35  116  117                                             
CONECT   35   34   36   37  118                                             
CONECT   36   35  119                                                       
CONECT   37   35   38   40  120                                             
CONECT   38   37   39                                                       
CONECT   39   38  121  122  123                                             
CONECT   40   37   41   42  124                                             
CONECT   41   40  125  126  127                                             
CONECT   42   40   33                                                       
CONECT   43   31   44   45  128                                             
CONECT   44   43  129  130  131                                             
CONECT   45   43   27                                                       
CONECT   46   25   47   48  132                                             
CONECT   47   46  133                                                       
CONECT   48   46   49   50  134                                             
CONECT   49   48  135  136  137                                             
CONECT   50   48   23                                                       
CONECT   51   21   52   53  138                                             
CONECT   52   51  139  140  141                                             
CONECT   53   51   54  142  143                                             
CONECT   54   53   55   56  144                                             
CONECT   55   54  145  146  147                                             
CONECT   56   54   57   20  148                                             
CONECT   57   56   58   59   17                                             
CONECT   58   57  149  150  151                                             
CONECT   59   57   60   61                                                  
CONECT   60   59  152                                                       
CONECT   61   59   62   77                                                  
CONECT   62   61   63   64                                                  
CONECT   63   62                                                            
CONECT   64   62   65                                                       
CONECT   65   64   66   77   73                                             
CONECT   66   65   67  153  154                                             
CONECT   67   66   68   69  155                                             
CONECT   68   67  156  157  158                                             
CONECT   69   67   70   72                                                  
CONECT   70   69   71  159  160                                             
CONECT   71   70  161                                                       
CONECT   72   69   73  162                                                  
CONECT   73   72   74   65  163                                             
CONECT   74   73   75  164                                                  
CONECT   75   74   76   12                                                  
CONECT   76   75  165  166  167                                             
CONECT   77   65   78   61                                                  
CONECT   78   77                                                            
CONECT   79   10   80  168  169                                             
CONECT   80   79   81   82    6                                             
CONECT   81   80  170  171  172                                             
CONECT   82   80  173  174                                                  
CONECT   83    1                                                            
CONECT   84    1                                                            
CONECT   85    1                                                            
CONECT   86    5                                                            
CONECT   87    6                                                            
CONECT   88    7                                                            
CONECT   89    8                                                            
CONECT   90    8                                                            
CONECT   91    8                                                            
CONECT   92   10                                                            
CONECT   93   12                                                            
CONECT   94   13                                                            
CONECT   95   13                                                            
CONECT   96   14                                                            
CONECT   97   16                                                            
CONECT   98   16                                                            
CONECT   99   16                                                            
CONECT  100   17                                                            
CONECT  101   18                                                            
CONECT  102   19                                                            
CONECT  103   20                                                            
CONECT  104   21                                                            
CONECT  105   23                                                            
CONECT  106   24                                                            
CONECT  107   24                                                            
CONECT  108   25                                                            
CONECT  109   27                                                            
CONECT  110   28                                                            
CONECT  111   28                                                            
CONECT  112   29                                                            
CONECT  113   30                                                            
CONECT  114   31                                                            
CONECT  115   33                                                            
CONECT  116   34                                                            
CONECT  117   34                                                            
CONECT  118   35                                                            
CONECT  119   36                                                            
CONECT  120   37                                                            
CONECT  121   39                                                            
CONECT  122   39                                                            
CONECT  123   39                                                            
CONECT  124   40                                                            
CONECT  125   41                                                            
CONECT  126   41                                                            
CONECT  127   41                                                            
CONECT  128   43                                                            
CONECT  129   44                                                            
CONECT  130   44                                                            
CONECT  131   44                                                            
CONECT  132   46                                                            
CONECT  133   47                                                            
CONECT  134   48                                                            
CONECT  135   49                                                            
CONECT  136   49                                                            
CONECT  137   49                                                            
CONECT  138   51                                                            
CONECT  139   52                                                            
CONECT  140   52                                                            
CONECT  141   52                                                            
CONECT  142   53                                                            
CONECT  143   53                                                            
CONECT  144   54                                                            
CONECT  145   55                                                            
CONECT  146   55                                                            
CONECT  147   55                                                            
CONECT  148   56                                                            
CONECT  149   58                                                            
CONECT  150   58                                                            
CONECT  151   58                                                            
CONECT  152   60                                                            
CONECT  153   66                                                            
CONECT  154   66                                                            
CONECT  155   67                                                            
CONECT  156   68                                                            
CONECT  157   68                                                            
CONECT  158   68                                                            
CONECT  159   70                                                            
CONECT  160   70                                                            
CONECT  161   71                                                            
CONECT  162   72                                                            
CONECT  163   73                                                            
CONECT  164   74                                                            
CONECT  165   76                                                            
CONECT  166   76                                                            
CONECT  167   76                                                            
CONECT  168   79                                                            
CONECT  169   79                                                            
CONECT  170   81                                                            
CONECT  171   81                                                            
CONECT  172   81                                                            
CONECT  173   82                                                            
CONECT  174   82                                                            
MASTER        0    0    0    0    0    0    0    0  174    0  364    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₆₁H₉₂N₂O₁₉

Average Mass

1157.4020 Da

Monoisotopic Mass

1156.62943 Da

IUPAC Name

methyl N-[(2R,3R,4S,6R)-4-amino-6-{[(1S,3R,6S,7E,9S,11E,13S,16S,17S,18S,20S,21R,22S)-23-hydroxy-17-{[(2R,4R,5S,6S)-5-hydroxy-4-{[(2S,4R,5R,6S)-4-hydroxy-5-{[(2R,4R,5R,6S)-4-hydroxy-5-methoxy-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-4-(hydroxymethyl)-3,8,12,18,20,22-hexamethyl-25,27-dioxo-26-oxapentacyclo[22.2.1.0^{1,6}.0^{13,22}.0^{16,21}]heptacosa-4,7,11,14,23-pentaen-9-yl]oxy}-2,4-dimethyloxan-3-yl]carbamate

Traditional Name

CAS Registry Number

Not Available

SMILES

[H]OC1=C2C(=O)O[C@@]3(C2=O)C([H])([H])[C@]([H])(C(=C([H])[C@@]3([H])\C([H])=C(C([H])([H])[H])\[C@@]([H])(O[C@]2([H])O[C@]([H])(C([H])([H])[H])[C@]([H])(N([H])C(=O)OC([H])([H])[H])[C@](N([H])[H])(C([H])([H])[H])C2([H])[H])C([H])([H])\C([H])=C(C([H])([H])[H])\[C@]2([H])C([H])=C([H])[C@]3([H])[C@@]([H])(O[C@]4([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[H])[C@]([H])(O[C@]5([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(O[C@@]6([H])O[C@@]([H])(C([H])([H])[H])[C@]([H])(OC([H])([H])[H])[C@]([H])(O[H])C6([H])[H])[C@]([H])(O[H])C5([H])[H])C4([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])[C@]([H])(C([H])([H])[H])[C@@]3([H])[C@]12C([H])([H])[H])C([H])([H])O[H])C([H])([H])[H]

InChI Identifier

InChI=1/C61H92N2O19/c1-27-14-17-42(78-47-25-59(10,62)54(35(9)77-47)63-58(71)73-13)28(2)19-37-20-36(26-64)31(5)24-61(37)56(69)48(57(70)82-61)55(68)60(11)39(27)16-15-38-49(60)29(3)18-30(4)51(38)80-46-23-43(50(67)32(6)74-46)79-44-22-41(66)53(34(8)76-44)81-45-21-40(65)52(72-12)33(7)75-45/h14-16,19-20,29-35,37-47,49-54,64-68H,17-18,21-26,62H2,1-13H3,(H,63,71)/b27-14+,28-19+,55-48-/t29-,30-,31+,32-,33-,34-,35+,37+,38-,39-,40+,41+,42-,43+,44-,45+,46-,47-,49+,50-,51-,52-,53-,54-,59-,60+,61-/s2

InChI Key

BFIFMYVVBKSDFE-ZBOJFLSTNA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Actinomyces sp.	NPAtlas	10450970

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	3.76	ChemAxon
pKa (Strongest Acidic)	7.84	ChemAxon
pKa (Strongest Basic)	9.39	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	291.94 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	298.46 m³·mol⁻¹	ChemAxon
Polarizability	127.68 Å³	ChemAxon
Number of Rings	9	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA029030

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Wei RB, Xi T, Li J, Wang P, Li FC, Lin YC, Qin S: Lobophorin C and D, new kijanimicin derivatives from a marine sponge-associated actinomycetal strain AZS17. Mar Drugs. 2011 Mar 17;9(3):359-68. doi: 10.3390/md9030359. [PubMed:21556165 ]
Um S, Lee J, Kim SH: Lobophorin Producing Endophytic Streptomyces olivaceus JB1 Associated With Maesa japonica (Thunb.) Moritzi & Zoll. Front Microbiol. 2022 Apr 29;13:881253. doi: 10.3389/fmicb.2022.881253. eCollection 2022. [PubMed:35572656 ]
Nguyen HT, Pokhrel AR, Nguyen CT, Pham VTT, Dhakal D, Lim HN, Jung HJ, Kim TS, Yamaguchi T, Sohng JK: Streptomyces sp. VN1, a producer of diverse metabolites including non-natural furan-type anticancer compound. Sci Rep. 2020 Feb 4;10(1):1756. doi: 10.1038/s41598-020-58623-1. [PubMed:32019976 ]
Cruz PG, Fribley AM, Miller JR, Larsen MJ, Schultz PJ, Jacob RT, Tamayo-Castillo G, Kaufman RJ, Sherman DH: Novel Lobophorins Inhibit Oral Cancer Cell Growth and Induce Atf4- and Chop-Dependent Cell Death in Murine Fibroblasts. ACS Med Chem Lett. 2015 Jul 6;6(8):877-81. doi: 10.1021/acsmedchemlett.5b00127. eCollection 2015 Aug 13. [PubMed:26288688 ]

Showing NP-Card for Lobophorin A (NP0001754)

MOL for NP0001754 (Lobophorin A)

3D MOL for NP0001754 (Lobophorin A)

3D SDF for NP0001754 (Lobophorin A)

3D-SDF for NP0001754 (Lobophorin A)

PDB for NP0001754 (Lobophorin A)

3D PDB for NP0001754 (Lobophorin A)

SMILES for NP0001754 (Lobophorin A)

INCHI for NP0001754 (Lobophorin A)

Structure for NP0001754 (Lobophorin A)

3D Structure for NP0001754 (Lobophorin A)