NP-MRD: Showing NP-Card for Tiglicamide A (NP0008798)

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Record Information

Version

2.0

Created at

2020-12-09 06:18:00 UTC

Updated at

2021-07-15 17:01:26 UTC

NP-MRD ID

NP0008798

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Tiglicamide A

Provided By

NPAtlas

Description

Tiglicamide A is found in Lyngbya confervoides. Based on a literature review very few articles have been published on Tiglicamide A.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012120283D          

124126  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652307012120283D          

124126  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0008798

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])C([H])([H])[C@@]1([H])N([H])C(=O)\C(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C(=C(/[H])C([H])([H])[H])\C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C2=C([H])C([H])=C(O[H])C([H])=C2[H])[C@]([H])(OC(=O)[C@@]([H])(N([H])C1=O)C([H])([H])C([H])([H])C1=C([H])C([H])=C(O[H])C([H])=C1[H])C([H])([H])[H])C([H])([H])[H])=C(/[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C45H59N7O13/c1-8-24(5)38(57)51-36(23(3)4)43(62)50-34(22-28-12-17-30(54)18-13-28)42(61)52-37-26(7)65-45(64)33(19-14-27-10-15-29(53)16-11-27)49-41(60)32(20-21-35(55)56)48-40(59)31(9-2)47-39(58)25(6)46-44(37)63/h8-13,15-18,23,25-26,32-34,36-37,53-54H,14,19-22H2,1-7H3,(H,46,63)(H,47,58)(H,48,59)(H,49,60)(H,50,62)(H,51,57)(H,52,61)(H,55,56)/b24-8+,31-9-/t25-,26+,32+,33-,34+,36-,37-/m0/s1

> <INCHI_KEY>
QBFLXQREXRVZCV-IAOICVMWSA-N

> <FORMULA>
C45H59N7O13

> <MOLECULAR_WEIGHT>
906.003

> <EXACT_MASS>
905.417084988

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
124

> <JCHEM_AVERAGE_POLARIZABILITY>
95.55783735407675

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(3S,6R,9Z,12S,15S,16R)-9-ethylidene-15-[(2R)-3-(4-hydroxyphenyl)-2-[(2S)-3-methyl-2-[(2E)-2-methylbut-2-enamido]butanamido]propanamido]-3-[2-(4-hydroxyphenyl)ethyl]-12,16-dimethyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetraazacyclohexadecan-6-yl]propanoic acid

> <ALOGPS_LOGP>
2.30

> <JCHEM_LOGP>
1.6205262610000024

> <ALOGPS_LOGS>
-4.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.183266671772232

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9764460980022225

> <JCHEM_PKA_STRONGEST_BASIC>
-5.958289012371808

> <JCHEM_POLAR_SURFACE_AREA>
307.76

> <JCHEM_REFRACTIVITY>
234.55340000000012

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.07e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(3S,6R,9Z,12S,15S,16R)-9-ethylidene-15-[(2R)-3-(4-hydroxyphenyl)-2-[(2S)-3-methyl-2-[(2E)-2-methylbut-2-enamido]butanamido]propanamido]-3-[2-(4-hydroxyphenyl)ethyl]-12,16-dimethyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetraazacyclohexadecan-6-yl]propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

124126  0  0  0  0  0  0  0  0999 V2000
   -4.5551    5.9779    1.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.1944    3.7316    0.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6712    3.3514    1.5349 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5461    2.6707    1.9743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6364    2.1714    3.1692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2457    2.4090    1.3253 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6353    3.6937    0.7874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4191    1.3862    0.3438 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6067    0.4085   -0.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1334    0.7851   -1.3885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1883   -0.9253    0.2259 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2253   -1.1599    0.3352 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2140   -1.0093   -0.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9456   -0.6086   -1.7945 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6606   -1.3172   -0.3809 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9130   -2.7890   -0.5326 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3399   -3.0823   -0.2741 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7769   -3.3254    1.0219 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0992   -3.6293    1.2875 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0440   -3.7052    0.2625 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3716   -4.0171    0.5968 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6085   -3.4625   -1.0177 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2848   -3.1593   -1.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5219   -0.5413   -1.2678 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6159    0.1737   -0.7618 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8597    0.0822    0.5319 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5685    1.0327   -1.4477 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.9462    0.7496   -1.0367 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6381    1.5865   -0.1264 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0458    2.5936    0.3209 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0007    1.3217    0.3054 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6989    2.2645    1.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7045    0.2855   -0.0946 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1028    0.0491    0.3747 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4889    1.1640   -2.9134 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1253    1.7278   -3.2735 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -4.555   5.978   1.359  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.628   5.022   0.218  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.194   3.732   0.307  0.00  0.00           C+0
HETATM    4  N   UNK     0      -3.671   3.351   1.535  0.00  0.00           N+0
HETATM    5  C   UNK     0      -2.546   2.671   1.974  0.00  0.00           C+0
HETATM    6  O   UNK     0      -2.636   2.171   3.169  0.00  0.00           O+0
HETATM    7  C   UNK     0      -1.246   2.409   1.325  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.635   3.694   0.787  0.00  0.00           C+0
HETATM    9  N   UNK     0      -1.419   1.386   0.344  0.00  0.00           N+0
HETATM   10  C   UNK     0      -0.607   0.409  -0.215  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.133   0.785  -1.389  0.00  0.00           O+0
HETATM   12  C   UNK     0      -0.188  -0.925   0.226  0.00  0.00           C+0
HETATM   13  N   UNK     0       1.225  -1.160   0.335  0.00  0.00           N+0
HETATM   14  C   UNK     0       2.214  -1.009  -0.643  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.946  -0.609  -1.795  0.00  0.00           O+0
HETATM   16  C   UNK     0       3.661  -1.317  -0.381  0.00  0.00           C+0
HETATM   17  C   UNK     0       3.913  -2.789  -0.533  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.340  -3.082  -0.274  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.777  -3.325   1.022  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.099  -3.629   1.288  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.044  -3.705   0.263  0.00  0.00           C+0
HETATM   22  O   UNK     0       9.372  -4.017   0.597  0.00  0.00           O+0
HETATM   23  C   UNK     0       7.609  -3.462  -1.018  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.285  -3.159  -1.269  0.00  0.00           C+0
HETATM   25  N   UNK     0       4.522  -0.541  -1.268  0.00  0.00           N+0
HETATM   26  C   UNK     0       5.616   0.174  -0.762  0.00  0.00           C+0
HETATM   27  O   UNK     0       5.860   0.082   0.532  0.00  0.00           O+0
HETATM   28  C   UNK     0       6.569   1.033  -1.448  0.00  0.00           C+0
HETATM   29  N   UNK     0       7.946   0.750  -1.037  0.00  0.00           N+0
HETATM   30  C   UNK     0       8.638   1.587  -0.126  0.00  0.00           C+0
HETATM   31  O   UNK     0       8.046   2.594   0.321  0.00  0.00           O+0
HETATM   32  C   UNK     0      10.001   1.322   0.305  0.00  0.00           C+0
HETATM   33  C   UNK     0      10.699   2.264   1.251  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.704   0.286  -0.095  0.00  0.00           C+0
HETATM   35  C   UNK     0      12.103   0.049   0.375  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.489   1.164  -2.913  0.00  0.00           C+0
HETATM   37  C   UNK     0       5.125   1.728  -3.273  0.00  0.00           C+0
HETATM   38  C   UNK     0       6.726  -0.131  -3.615  0.00  0.00           C+0
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HETATM   40  C   UNK     0      -0.671  -0.855   2.683  0.00  0.00           C+0
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HETATM   42  C   UNK     0      -3.383  -2.408   1.213  0.00  0.00           C+0
HETATM   43  O   UNK     0      -3.628  -3.654   0.928  0.00  0.00           O+0
HETATM   44  C   UNK     0      -4.694  -1.760   1.655  0.00  0.00           C+0
HETATM   45  C   UNK     0      -5.769  -2.502   0.981  0.00  0.00           C+0
HETATM   46  C   UNK     0      -7.162  -2.037   1.313  0.00  0.00           C+0
HETATM   47  C   UNK     0      -8.176  -2.849   0.578  0.00  0.00           C+0
HETATM   48  C   UNK     0      -8.567  -2.447  -0.674  0.00  0.00           C+0
HETATM   49  C   UNK     0      -9.482  -3.166  -1.406  0.00  0.00           C+0
HETATM   50  C   UNK     0     -10.012  -4.319  -0.849  0.00  0.00           C+0
HETATM   51  O   UNK     0     -10.927  -5.018  -1.595  0.00  0.00           O+0
HETATM   52  C   UNK     0      -9.605  -4.706   0.409  0.00  0.00           C+0
HETATM   53  C   UNK     0      -8.680  -3.978   1.147  0.00  0.00           C+0
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HETATM   60  C   UNK     0      -9.045   2.989  -0.473  0.00  0.00           C+0
HETATM   61  O   UNK     0      -9.670   2.119  -1.106  0.00  0.00           O+0
HETATM   62  O   UNK     0      -9.679   4.171  -0.145  0.00  0.00           O+0
HETATM   63  N   UNK     0      -4.809   1.653  -1.116  0.00  0.00           N+0
HETATM   64  C   UNK     0      -4.401   2.973  -0.916  0.00  0.00           C+0
HETATM   65  O   UNK     0      -4.165   3.644  -1.987  0.00  0.00           O+0
HETATM   66  H   UNK     0      -3.739   5.698   2.074  0.00  0.00           H+0
HETATM   67  H   UNK     0      -4.309   6.987   0.988  0.00  0.00           H+0
HETATM   68  H   UNK     0      -5.541   6.074   1.864  0.00  0.00           H+0
HETATM   69  H   UNK     0      -5.043   5.423  -0.692  0.00  0.00           H+0
HETATM   70  H   UNK     0      -4.308   3.680   2.369  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.543   2.042   2.088  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.145   3.912  -0.193  0.00  0.00           H+0
HETATM   73  H   UNK     0      -0.682   4.523   1.484  0.00  0.00           H+0
HETATM   74  H   UNK     0       0.430   3.520   0.527  0.00  0.00           H+0
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HETATM   76  H   UNK     0      -0.459  -1.563  -0.714  0.00  0.00           H+0
HETATM   77  H   UNK     0       1.582  -1.495   1.292  0.00  0.00           H+0
HETATM   78  H   UNK     0       3.887  -1.038   0.653  0.00  0.00           H+0
HETATM   79  H   UNK     0       3.338  -3.357   0.232  0.00  0.00           H+0
HETATM   80  H   UNK     0       3.632  -3.195  -1.523  0.00  0.00           H+0
HETATM   81  H   UNK     0       5.075  -3.279   1.827  0.00  0.00           H+0
HETATM   82  H   UNK     0       7.453  -3.831   2.301  0.00  0.00           H+0
HETATM   83  H   UNK     0      10.045  -4.069  -0.173  0.00  0.00           H+0
HETATM   84  H   UNK     0       8.372  -3.525  -1.809  0.00  0.00           H+0
HETATM   85  H   UNK     0       5.970  -2.983  -2.277  0.00  0.00           H+0
HETATM   86  H   UNK     0       4.318  -0.538  -2.284  0.00  0.00           H+0
HETATM   87  H   UNK     0       6.404   2.102  -0.970  0.00  0.00           H+0
HETATM   88  H   UNK     0       8.456  -0.087  -1.420  0.00  0.00           H+0
HETATM   89  H   UNK     0      10.991   1.685   2.138  0.00  0.00           H+0
HETATM   90  H   UNK     0      10.027   3.095   1.546  0.00  0.00           H+0
HETATM   91  H   UNK     0      11.619   2.693   0.811  0.00  0.00           H+0
HETATM   92  H   UNK     0      10.291  -0.434  -0.776  0.00  0.00           H+0
HETATM   93  H   UNK     0      12.206   0.215   1.455  0.00  0.00           H+0
HETATM   94  H   UNK     0      12.837   0.648  -0.189  0.00  0.00           H+0
HETATM   95  H   UNK     0      12.385  -1.028   0.213  0.00  0.00           H+0
HETATM   96  H   UNK     0       7.299   1.880  -3.285  0.00  0.00           H+0
HETATM   97  H   UNK     0       5.313   2.722  -3.781  0.00  0.00           H+0
HETATM   98  H   UNK     0       4.656   1.056  -4.006  0.00  0.00           H+0
HETATM   99  H   UNK     0       4.459   1.838  -2.422  0.00  0.00           H+0
HETATM  100  H   UNK     0       7.510   0.014  -4.410  0.00  0.00           H+0
HETATM  101  H   UNK     0       5.763  -0.422  -4.134  0.00  0.00           H+0
HETATM  102  H   UNK     0       6.996  -0.932  -2.925  0.00  0.00           H+0
HETATM  103  H   UNK     0      -0.438  -2.548   1.529  0.00  0.00           H+0
HETATM  104  H   UNK     0      -0.637  -1.607   3.527  0.00  0.00           H+0
HETATM  105  H   UNK     0       0.180  -0.196   2.658  0.00  0.00           H+0
HETATM  106  H   UNK     0      -1.573  -0.260   2.898  0.00  0.00           H+0
HETATM  107  H   UNK     0      -4.727  -2.077   2.755  0.00  0.00           H+0
HETATM  108  H   UNK     0      -5.624  -2.641  -0.117  0.00  0.00           H+0
HETATM  109  H   UNK     0      -5.771  -3.587   1.343  0.00  0.00           H+0
HETATM  110  H   UNK     0      -7.289  -0.975   1.151  0.00  0.00           H+0
HETATM  111  H   UNK     0      -7.379  -2.209   2.408  0.00  0.00           H+0
HETATM  112  H   UNK     0      -8.168  -1.546  -1.140  0.00  0.00           H+0
HETATM  113  H   UNK     0      -9.805  -2.866  -2.421  0.00  0.00           H+0
HETATM  114  H   UNK     0     -11.370  -5.867  -1.279  0.00  0.00           H+0
HETATM  115  H   UNK     0     -10.022  -5.622   0.866  0.00  0.00           H+0
HETATM  116  H   UNK     0      -8.394  -4.336   2.136  0.00  0.00           H+0
HETATM  117  H   UNK     0      -3.709   0.049   1.934  0.00  0.00           H+0
HETATM  118  H   UNK     0      -5.923  -0.133  -0.876  0.00  0.00           H+0
HETATM  119  H   UNK     0      -7.971   0.694  -0.384  0.00  0.00           H+0
HETATM  120  H   UNK     0      -7.286   1.505  -1.778  0.00  0.00           H+0
HETATM  121  H   UNK     0      -7.628   2.770   1.027  0.00  0.00           H+0
HETATM  122  H   UNK     0      -7.072   3.628  -0.433  0.00  0.00           H+0
HETATM  123  H   UNK     0     -10.671   4.196   0.062  0.00  0.00           H+0
HETATM  124  H   UNK     0      -4.301   1.117  -1.887  0.00  0.00           H+0
CONECT    1    2   66   67   68                                             
CONECT    2    1    3   69                                                  
CONECT    3    2    4   64                                                  
CONECT    4    3    5   70                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8    9   71                                             
CONECT    8    7   72   73   74                                             
CONECT    9    7   10   75                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   39   76                                             
CONECT   13   12   14   77                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   25   78                                             
CONECT   17   16   18   79   80                                             
CONECT   18   17   19   24                                                  
CONECT   19   18   20   81                                                  
CONECT   20   19   21   82                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21   83                                                       
CONECT   23   21   24   84                                                  
CONECT   24   23   18   85                                                  
CONECT   25   16   26   86                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   36   87                                             
CONECT   29   28   30   88                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   34                                                  
CONECT   33   32   89   90   91                                             
CONECT   34   32   35   92                                                  
CONECT   35   34   93   94   95                                             
CONECT   36   28   37   38   96                                             
CONECT   37   36   97   98   99                                             
CONECT   38   36  100  101  102                                             
CONECT   39   12   40   41  103                                             
CONECT   40   39  104  105  106                                             
CONECT   41   39   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45   54  107                                             
CONECT   45   44   46  108  109                                             
CONECT   46   45   47  110  111                                             
CONECT   47   46   48   53                                                  
CONECT   48   47   49  112                                                  
CONECT   49   48   50  113                                                  
CONECT   50   49   51   52                                                  
CONECT   51   50  114                                                       
CONECT   52   50   53  115                                                  
CONECT   53   52   47  116                                                  
CONECT   54   44   55  117                                                  
CONECT   55   54   56   57                                                  
CONECT   56   55                                                            
CONECT   57   55   58   63  118                                             
CONECT   58   57   59  119  120                                             
CONECT   59   58   60  121  122                                             
CONECT   60   59   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60  123                                                       
CONECT   63   57   64  124                                                  
CONECT   64   63   65    3                                                  
CONECT   65   64                                                            
CONECT   66    1                                                            
CONECT   67    1                                                            
CONECT   68    1                                                            
CONECT   69    2                                                            
CONECT   70    4                                                            
CONECT   71    7                                                            
CONECT   72    8                                                            
CONECT   73    8                                                            
CONECT   74    8                                                            
CONECT   75    9                                                            
CONECT   76   12                                                            
CONECT   77   13                                                            
CONECT   78   16                                                            
CONECT   79   17                                                            
CONECT   80   17                                                            
CONECT   81   19                                                            
CONECT   82   20                                                            
CONECT   83   22                                                            
CONECT   84   23                                                            
CONECT   85   24                                                            
CONECT   86   25                                                            
CONECT   87   28                                                            
CONECT   88   29                                                            
CONECT   89   33                                                            
CONECT   90   33                                                            
CONECT   91   33                                                            
CONECT   92   34                                                            
CONECT   93   35                                                            
CONECT   94   35                                                            
CONECT   95   35                                                            
CONECT   96   36                                                            
CONECT   97   37                                                            
CONECT   98   37                                                            
CONECT   99   37                                                            
CONECT  100   38                                                            
CONECT  101   38                                                            
CONECT  102   38                                                            
CONECT  103   39                                                            
CONECT  104   40                                                            
CONECT  105   40                                                            
CONECT  106   40                                                            
CONECT  107   44                                                            
CONECT  108   45                                                            
CONECT  109   45                                                            
CONECT  110   46                                                            
CONECT  111   46                                                            
CONECT  112   48                                                            
CONECT  113   49                                                            
CONECT  114   51                                                            
CONECT  115   52                                                            
CONECT  116   53                                                            
CONECT  117   54                                                            
CONECT  118   57                                                            
CONECT  119   58                                                            
CONECT  120   58                                                            
CONECT  121   59                                                            
CONECT  122   59                                                            
CONECT  123   62                                                            
CONECT  124   63                                                            
MASTER        0    0    0    0    0    0    0    0  124    0  252    0
END

RDKit          3D

124126  0  0  0  0  0  0  0  0999 V2000
   -4.5551    5.9779    1.3595 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6280    5.0225    0.2181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1944    3.7316    0.3070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6712    3.3514    1.5349 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5461    2.6707    1.9743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6364    2.1714    3.1692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2457    2.4090    1.3253 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6353    3.6937    0.7874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4191    1.3862    0.3438 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6067    0.4085   -0.2152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1334    0.7851   -1.3885 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1883   -0.9253    0.2259 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2253   -1.1599    0.3352 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2140   -1.0093   -0.6427 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9456   -0.6086   -1.7945 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6606   -1.3172   -0.3809 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -5.7689   -2.5016    0.9814 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1620   -2.0369    1.3132 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6236   -2.6412   -0.1173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7710   -3.5867    1.3430 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2888   -0.9751    1.1512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3786   -2.2090    2.4081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1680   -1.5462   -1.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8047   -2.8664   -2.4205 H   0  0  0  0  0  0  0  0  0  0  0  0
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  -10.0223   -5.6216    0.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3937   -4.3363    2.1364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7086    0.0489    1.9338 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9229   -0.1327   -0.8761 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9714    0.6943   -0.3842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2857    1.5054   -1.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6284    2.7701    1.0274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0719    3.6281   -0.4331 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.6713    4.1957    0.0622 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3006    1.1165   -1.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
3-[(3S,6R,9Z,12S,15S,16R)-9-Ethylidene-5,8,11,14-tetrahydroxy-15-{[(2R)-1-hydroxy-2-{[(2S)-1-hydroxy-2-{[(2E)-1-hydroxy-2-methylbut-2-en-1-ylidene]amino}-3-methylbutylidene]amino}-3-(4-hydroxyphenyl)propylidene]amino}-3-[2-(4-hydroxyphenyl)ethyl]-12,16-dimethyl-2-oxo-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-6-yl]propanoate	Generator

Chemical Formula

C₄₅H₅₉N₇O₁₃

Average Mass

906.0030 Da

Monoisotopic Mass

905.41708 Da

IUPAC Name

3-[(3S,6R,9Z,12S,15S,16R)-9-ethylidene-15-[(2R)-3-(4-hydroxyphenyl)-2-[(2S)-3-methyl-2-[(2E)-2-methylbut-2-enamido]butanamido]propanamido]-3-[2-(4-hydroxyphenyl)ethyl]-12,16-dimethyl-2,5,8,11,14-pentaoxo-1-oxa-4,7,10,13-tetraazacyclohexadecan-6-yl]propanoic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

C\C=C(/C)C(=O)N[C@@H](C(C)C)C(=O)N[C@H](CC1=CC=C(O)C=C1)C(=O)N[C@H]1[C@@H](C)OC(=O)[C@H](CCC2=CC=C(O)C=C2)NC(=O)[C@@H](CCC(O)=O)NC(=O)\C(NC(=O)[C@H](C)NC1=O)=C\C

InChI Identifier

InChI=1S/C45H59N7O13/c1-8-24(5)38(57)51-36(23(3)4)43(62)50-34(22-28-12-17-30(54)18-13-28)42(61)52-37-26(7)65-45(64)33(19-14-27-10-15-29(53)16-11-27)49-41(60)32(20-21-35(55)56)48-40(59)31(9-2)47-39(58)25(6)46-44(37)63/h8-13,15-18,23,25-26,32-34,36-37,53-54H,14,19-22H2,1-7H3,(H,46,63)(H,47,58)(H,48,59)(H,49,60)(H,50,62)(H,51,57)(H,52,61)(H,55,56)/b24-8+,31-9-/t25-,26+,32+,33-,34+,36-,37-/m0/s1

InChI Key

QBFLXQREXRVZCV-IAOICVMWSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Lyngbya confervoides	NPAtlas	19815244

Chemical Taxonomy

Classification

Not classified

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	2.3	ALOGPS
logP	1.62	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	3.98	ChemAxon
pKa (Strongest Basic)	-6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	307.76 Å²	ChemAxon
Rotatable Bond Count	15	ChemAxon
Refractivity	234.55 m³·mol⁻¹	ChemAxon
Polarizability	95.56 Å³	ChemAxon
Number of Rings	3	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

NPA000969

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

27024665

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44606522

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Tiglicamide A (NP0008798)

MOL for NP0008798 (Tiglicamide A)

3D MOL for NP0008798 (Tiglicamide A)

3D SDF for NP0008798 (Tiglicamide A)

3D-SDF for NP0008798 (Tiglicamide A)

PDB for NP0008798 (Tiglicamide A)

3D PDB for NP0008798 (Tiglicamide A)

SMILES for NP0008798 (Tiglicamide A)

INCHI for NP0008798 (Tiglicamide A)

Structure for NP0008798 (Tiglicamide A)

3D Structure for NP0008798 (Tiglicamide A)