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Showing NP-Card for FR900359 (NP0017314)

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Record Information
Version2.0
Created at2021-01-06 02:03:43 UTC
Updated at2021-07-15 17:25:10 UTC
NP-MRD IDNP0017314
Secondary Accession NumbersNone
Natural Product Identification
Common NameFR900359
Provided ByNPAtlasNPAtlas Logo
Description FR900359 is found in Ardisia crenata and Burkholderia. FR900359 was first documented in 2018 (PMID: 29194875). Based on a literature review very few articles have been published on N-[1-(1-{18-benzyl-8,14-dihydroxy-21-[(1-hydroxyethylidene)amino]-3-(1-methoxyethyl)-4,9,10,12,16-pentamethyl-15-methylidene-2,5,11,17,20-pentaoxo-22-(propan-2-yl)-1,19-dioxa-4,7,10,13,16-pentaazacyclodocosa-7,13-dien-6-yl}-2-methylpropoxy)-3-hydroxy-4-methyl-1-oxopentan-2-yl]propanimidic acid.
Structure
Thumb
MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0017314 (FR900359)


  Mrv1652307042107253D          

146147  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0017314 (FR900359)

     RDKit          3D

146147  0  0  0  0  0  0  0  0999 V2000
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M  END
Download

3D SDF for NP0017314 (FR900359)


  Mrv1652307042107253D          

146147  0  0  0  0            999 V2000
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 51130  1  0  0  0  0
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 53132  1  0  0  0  0
 55133  1  0  0  0  0
 55134  1  0  0  0  0
 55135  1  0  0  0  0
 60136  1  6  0  0  0
 61137  1  0  0  0  0
 61138  1  0  0  0  0
 63139  1  0  0  0  0
 64140  1  0  0  0  0
 65141  1  0  0  0  0
 66142  1  0  0  0  0
 67143  1  0  0  0  0
 71144  1  0  0  0  0
 71145  1  0  0  0  0
 71146  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0017314

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C49H75N7O15/c1-17-34(58)52-35(39(59)24(2)3)47(65)70-40(25(4)5)36-46(64)56(15)38(30(11)68-16)49(67)71-41(26(6)7)37(51-31(12)57)48(66)69-33(23-32-21-19-18-20-22-32)45(63)55(14)28(9)42(60)50-27(8)44(62)54(13)29(10)43(61)53-36/h18-22,24-27,29-30,33,35-41,59H,9,17,23H2,1-8,10-16H3,(H,50,60)(H,51,57)(H,52,58)(H,53,61)/t27-,29+,30+,33-,35+,36-,37+,38+,39+,40+,41-/m1/s1

> <INCHI_KEY>
IMXKHFILKMPFGB-UHFFFAOYSA-N

> <FORMULA>
C49H75N7O15

> <MOLECULAR_WEIGHT>
1002.173

> <EXACT_MASS>
1001.532114743

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
146

> <JCHEM_AVERAGE_POLARIZABILITY>
104.7689384680676

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S)-1-[(3S,6R,9S,12R,18R,21S,22R)-18-benzyl-21-acetamido-3-[(1S)-1-methoxyethyl]-4,9,10,12,16-pentamethyl-15-methylidene-2,5,8,11,14,17,20-heptaoxo-22-(propan-2-yl)-1,19-dioxa-4,7,10,13,16-pentaazacyclodocosan-6-yl]-2-methylpropyl (2S,3S)-3-hydroxy-4-methyl-2-propanamidopentanoate

> <ALOGPS_LOGP>
2.99

> <JCHEM_LOGP>
1.0872422723333344

> <ALOGPS_LOGS>
-4.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.866911922282576

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.434561011031242

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7497562161765193

> <JCHEM_POLAR_SURFACE_AREA>
285.69

> <JCHEM_REFRACTIVITY>
254.67540000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
15

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.22e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S)-1-[(3S,6R,9S,12R,18R,21S,22R)-18-benzyl-21-acetamido-22-isopropyl-3-[(1S)-1-methoxyethyl]-4,9,10,12,16-pentamethyl-15-methylidene-2,5,8,11,14,17,20-heptaoxo-1,19-dioxa-4,7,10,13,16-pentaazacyclodocosan-6-yl]-2-methylpropyl (2S,3S)-3-hydroxy-4-methyl-2-propanamidopentanoate

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0017314 (FR900359)

     RDKit          3D

146147  0  0  0  0  0  0  0  0999 V2000
    5.9185    3.8667   -1.3948 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0422    3.1246   -0.6805 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6800    2.9736   -1.2344 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6272    2.5691   -2.4612 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4746    3.2314   -0.5400 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1028    4.4729    0.1097 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2621    5.0269    0.9633 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0351    4.1997    1.0973 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4385    3.4057    2.0452 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2780    4.6507    1.1569 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7572    5.1843    2.4508 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8432   -1.5843   -1.0964 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4819   -1.4805   -2.3450 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5737    0.0217   -0.1539 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6430   -0.9061    0.4050 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8736   -0.2147    0.8032 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7934    0.1677   -0.1393 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9459    0.7726    0.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1895    1.0032    1.6111 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2828    0.6277    2.5674 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1228    0.0136    2.1298 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3754    1.1248    0.8339 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0774    0.7842    2.0063 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5047    2.5170    0.5114 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6821    1.0919   -0.4583 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1093    1.4893    1.9230 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4150    0.7806    3.6256 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4147   -0.2905    2.9282 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5652    3.2917    2.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3382    4.3879    1.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1809    2.9737    1.7874 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  3
  2  3  1  0
  3  4  2  0
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M  END
Download

PDB for NP0017314 (FR900359)

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       5.918   3.867  -1.395  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.042   3.125  -0.681  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.680   2.974  -1.234  0.00  0.00           C+0
HETATM    4  O   UNK     0       3.627   2.569  -2.461  0.00  0.00           O+0
HETATM    5  N   UNK     0       2.475   3.231  -0.540  0.00  0.00           N+0
HETATM    6  C   UNK     0       2.103   4.473   0.110  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.262   5.027   0.963  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.035   4.200   1.097  0.00  0.00           C+0
HETATM    9  O   UNK     0       1.438   3.406   2.045  0.00  0.00           O+0
HETATM   10  N   UNK     0      -0.278   4.651   1.157  0.00  0.00           N+0
HETATM   11  C   UNK     0      -0.757   5.184   2.451  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.289   4.670   0.114  0.00  0.00           C+0
HETATM   13  C   UNK     0      -0.798   4.435  -1.263  0.00  0.00           C+0
HETATM   14  C   UNK     0      -2.480   3.879   0.524  0.00  0.00           C+0
HETATM   15  O   UNK     0      -3.458   4.573   1.008  0.00  0.00           O+0
HETATM   16  N   UNK     0      -2.670   2.500   0.460  0.00  0.00           N+0
HETATM   17  C   UNK     0      -2.459   1.564  -0.629  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.683   0.888  -1.043  0.00  0.00           C+0
HETATM   19  O   UNK     0      -4.366   0.239  -0.003  0.00  0.00           O+0
HETATM   20  C   UNK     0      -5.256  -0.806  -0.333  0.00  0.00           C+0
HETATM   21  O   UNK     0      -5.359  -1.083  -1.525  0.00  0.00           O+0
HETATM   22  C   UNK     0      -5.996  -1.466   0.726  0.00  0.00           C+0
HETATM   23  N   UNK     0      -7.017  -0.591   1.329  0.00  0.00           N+0
HETATM   24  C   UNK     0      -6.823   0.005   2.577  0.00  0.00           C+0
HETATM   25  O   UNK     0      -5.758  -0.220   3.194  0.00  0.00           O+0
HETATM   26  C   UNK     0      -7.830   0.886   3.173  0.00  0.00           C+0
HETATM   27  C   UNK     0      -7.212   1.484   4.450  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.632  -2.744   0.309  0.00  0.00           C+0
HETATM   29  O   UNK     0      -7.043  -3.464   1.501  0.00  0.00           O+0
HETATM   30  C   UNK     0      -7.943  -2.594  -0.435  0.00  0.00           C+0
HETATM   31  C   UNK     0      -8.416  -4.025  -0.753  0.00  0.00           C+0
HETATM   32  C   UNK     0      -7.991  -1.838  -1.687  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.768   1.954  -1.471  0.00  0.00           C+0
HETATM   34  C   UNK     0      -4.295   2.844  -2.539  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.490   2.495  -0.324  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.214   0.838  -0.424  0.00  0.00           C+0
HETATM   37  O   UNK     0      -0.448   1.509   0.436  0.00  0.00           O+0
HETATM   38  N   UNK     0      -0.626  -0.346  -0.882  0.00  0.00           N+0
HETATM   39  C   UNK     0       0.576  -0.199  -1.755  0.00  0.00           C+0
HETATM   40  C   UNK     0      -0.932  -1.732  -0.588  0.00  0.00           C+0
HETATM   41  C   UNK     0      -1.408  -2.586  -1.687  0.00  0.00           C+0
HETATM   42  C   UNK     0      -1.778  -3.947  -1.054  0.00  0.00           C+0
HETATM   43  O   UNK     0      -0.610  -2.773  -2.781  0.00  0.00           O+0
HETATM   44  C   UNK     0      -1.256  -2.502  -3.966  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.280  -2.332   0.133  0.00  0.00           C+0
HETATM   46  O   UNK     0       0.393  -1.765   1.293  0.00  0.00           O+0
HETATM   47  O   UNK     0       1.117  -3.257  -0.274  0.00  0.00           O+0
HETATM   48  C   UNK     0       2.225  -3.497  -1.020  0.00  0.00           C+0
HETATM   49  C   UNK     0       2.365  -4.970  -1.398  0.00  0.00           C+0
HETATM   50  C   UNK     0       2.461  -5.891  -0.234  0.00  0.00           C+0
HETATM   51  C   UNK     0       3.521  -5.110  -2.366  0.00  0.00           C+0
HETATM   52  C   UNK     0       3.549  -2.939  -0.558  0.00  0.00           C+0
HETATM   53  N   UNK     0       3.605  -3.021   0.893  0.00  0.00           N+0
HETATM   54  C   UNK     0       4.693  -3.751   1.500  0.00  0.00           C+0
HETATM   55  C   UNK     0       4.736  -3.830   3.006  0.00  0.00           C+0
HETATM   56  O   UNK     0       5.546  -4.283   0.851  0.00  0.00           O+0
HETATM   57  C   UNK     0       3.843  -1.584  -1.096  0.00  0.00           C+0
HETATM   58  O   UNK     0       3.482  -1.480  -2.345  0.00  0.00           O+0
HETATM   59  O   UNK     0       4.394  -0.541  -0.500  0.00  0.00           O+0
HETATM   60  C   UNK     0       5.574   0.022  -0.154  0.00  0.00           C+0
HETATM   61  C   UNK     0       6.643  -0.906   0.405  0.00  0.00           C+0
HETATM   62  C   UNK     0       7.874  -0.215   0.803  0.00  0.00           C+0
HETATM   63  C   UNK     0       8.793   0.168  -0.139  0.00  0.00           C+0
HETATM   64  C   UNK     0       9.946   0.773   0.247  0.00  0.00           C+0
HETATM   65  C   UNK     0      10.190   1.003   1.611  0.00  0.00           C+0
HETATM   66  C   UNK     0       9.283   0.628   2.567  0.00  0.00           C+0
HETATM   67  C   UNK     0       8.123   0.014   2.130  0.00  0.00           C+0
HETATM   68  C   UNK     0       5.375   1.125   0.834  0.00  0.00           C+0
HETATM   69  O   UNK     0       5.077   0.784   2.006  0.00  0.00           O+0
HETATM   70  N   UNK     0       5.505   2.517   0.511  0.00  0.00           N+0
HETATM   71  C   UNK     0       6.175   3.349   1.505  0.00  0.00           C+0
HETATM   72  H   UNK     0       6.954   4.010  -1.004  0.00  0.00           H+0
HETATM   73  H   UNK     0       5.648   4.304  -2.311  0.00  0.00           H+0
HETATM   74  H   UNK     0       1.804   2.430  -0.524  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.873   5.285  -0.582  0.00  0.00           H+0
HETATM   76  H   UNK     0       3.497   4.363   1.794  0.00  0.00           H+0
HETATM   77  H   UNK     0       4.113   5.344   0.346  0.00  0.00           H+0
HETATM   78  H   UNK     0       2.836   5.961   1.425  0.00  0.00           H+0
HETATM   79  H   UNK     0      -1.835   5.309   2.499  0.00  0.00           H+0
HETATM   80  H   UNK     0      -0.473   4.407   3.202  0.00  0.00           H+0
HETATM   81  H   UNK     0      -0.316   6.180   2.669  0.00  0.00           H+0
HETATM   82  H   UNK     0      -1.624   5.761   0.108  0.00  0.00           H+0
HETATM   83  H   UNK     0      -1.693   4.498  -1.941  0.00  0.00           H+0
HETATM   84  H   UNK     0      -0.226   5.369  -1.569  0.00  0.00           H+0
HETATM   85  H   UNK     0      -0.212   3.528  -1.401  0.00  0.00           H+0
HETATM   86  H   UNK     0      -3.017   1.981   1.349  0.00  0.00           H+0
HETATM   87  H   UNK     0      -2.236   2.274  -1.556  0.00  0.00           H+0
HETATM   88  H   UNK     0      -3.665   0.303  -2.009  0.00  0.00           H+0
HETATM   89  H   UNK     0      -5.267  -1.678   1.543  0.00  0.00           H+0
HETATM   90  H   UNK     0      -7.883  -0.428   0.797  0.00  0.00           H+0
HETATM   91  H   UNK     0      -8.144   1.735   2.546  0.00  0.00           H+0
HETATM   92  H   UNK     0      -8.716   0.304   3.567  0.00  0.00           H+0
HETATM   93  H   UNK     0      -6.707   0.679   5.015  0.00  0.00           H+0
HETATM   94  H   UNK     0      -6.459   2.252   4.203  0.00  0.00           H+0
HETATM   95  H   UNK     0      -7.969   1.926   5.118  0.00  0.00           H+0
HETATM   96  H   UNK     0      -5.966  -3.386  -0.225  0.00  0.00           H+0
HETATM   97  H   UNK     0      -7.875  -3.103   1.846  0.00  0.00           H+0
HETATM   98  H   UNK     0      -8.715  -2.217   0.288  0.00  0.00           H+0
HETATM   99  H   UNK     0      -9.528  -4.008  -0.789  0.00  0.00           H+0
HETATM  100  H   UNK     0      -8.012  -4.734  -0.038  0.00  0.00           H+0
HETATM  101  H   UNK     0      -8.000  -4.261  -1.749  0.00  0.00           H+0
HETATM  102  H   UNK     0      -7.453  -2.258  -2.535  0.00  0.00           H+0
HETATM  103  H   UNK     0      -7.858  -0.734  -1.626  0.00  0.00           H+0
HETATM  104  H   UNK     0      -9.105  -1.888  -2.022  0.00  0.00           H+0
HETATM  105  H   UNK     0      -5.556   1.259  -2.001  0.00  0.00           H+0
HETATM  106  H   UNK     0      -5.120   3.047  -3.261  0.00  0.00           H+0
HETATM  107  H   UNK     0      -3.979   3.850  -2.180  0.00  0.00           H+0
HETATM  108  H   UNK     0      -3.505   2.344  -3.144  0.00  0.00           H+0
HETATM  109  H   UNK     0      -5.555   3.618  -0.352  0.00  0.00           H+0
HETATM  110  H   UNK     0      -5.201   2.137   0.682  0.00  0.00           H+0
HETATM  111  H   UNK     0      -6.616   2.222  -0.351  0.00  0.00           H+0
HETATM  112  H   UNK     0       0.476   0.527  -2.552  0.00  0.00           H+0
HETATM  113  H   UNK     0       1.444   0.145  -1.121  0.00  0.00           H+0
HETATM  114  H   UNK     0       0.860  -1.148  -2.188  0.00  0.00           H+0
HETATM  115  H   UNK     0      -1.763  -1.750   0.166  0.00  0.00           H+0
HETATM  116  H   UNK     0      -2.390  -2.211  -2.053  0.00  0.00           H+0
HETATM  117  H   UNK     0      -1.824  -3.876   0.052  0.00  0.00           H+0
HETATM  118  H   UNK     0      -2.777  -4.294  -1.390  0.00  0.00           H+0
HETATM  119  H   UNK     0      -1.050  -4.733  -1.403  0.00  0.00           H+0
HETATM  120  H   UNK     0      -2.151  -3.161  -4.102  0.00  0.00           H+0
HETATM  121  H   UNK     0      -0.527  -2.716  -4.795  0.00  0.00           H+0
HETATM  122  H   UNK     0      -1.550  -1.437  -4.019  0.00  0.00           H+0
HETATM  123  H   UNK     0       2.097  -3.012  -2.045  0.00  0.00           H+0
HETATM  124  H   UNK     0       1.445  -5.208  -1.970  0.00  0.00           H+0
HETATM  125  H   UNK     0       1.924  -6.872  -0.417  0.00  0.00           H+0
HETATM  126  H   UNK     0       3.538  -6.195  -0.073  0.00  0.00           H+0
HETATM  127  H   UNK     0       2.023  -5.483   0.701  0.00  0.00           H+0
HETATM  128  H   UNK     0       4.407  -5.470  -1.782  0.00  0.00           H+0
HETATM  129  H   UNK     0       3.276  -5.891  -3.109  0.00  0.00           H+0
HETATM  130  H   UNK     0       3.697  -4.139  -2.864  0.00  0.00           H+0
HETATM  131  H   UNK     0       4.361  -3.637  -0.923  0.00  0.00           H+0
HETATM  132  H   UNK     0       2.920  -2.589   1.503  0.00  0.00           H+0
HETATM  133  H   UNK     0       5.163  -4.794   3.264  0.00  0.00           H+0
HETATM  134  H   UNK     0       3.695  -3.749   3.410  0.00  0.00           H+0
HETATM  135  H   UNK     0       5.262  -2.937   3.365  0.00  0.00           H+0
HETATM  136  H   UNK     0       6.141   0.469  -1.061  0.00  0.00           H+0
HETATM  137  H   UNK     0       6.260  -1.424   1.333  0.00  0.00           H+0
HETATM  138  H   UNK     0       6.895  -1.686  -0.362  0.00  0.00           H+0
HETATM  139  H   UNK     0       8.623  -0.001  -1.194  0.00  0.00           H+0
HETATM  140  H   UNK     0      10.682   1.092  -0.458  0.00  0.00           H+0
HETATM  141  H   UNK     0      11.109   1.489   1.923  0.00  0.00           H+0
HETATM  142  H   UNK     0       9.415   0.781   3.626  0.00  0.00           H+0
HETATM  143  H   UNK     0       7.415  -0.291   2.928  0.00  0.00           H+0
HETATM  144  H   UNK     0       5.565   3.292   2.454  0.00  0.00           H+0
HETATM  145  H   UNK     0       6.338   4.388   1.158  0.00  0.00           H+0
HETATM  146  H   UNK     0       7.181   2.974   1.787  0.00  0.00           H+0
CONECT    1    2   72   73                                                  
CONECT    2    1    3   70                                                  
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   74                                                  
CONECT    6    5    7    8   75                                             
CONECT    7    6   76   77   78                                             
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   12                                                  
CONECT   11   10   79   80   81                                             
CONECT   12   10   13   14   82                                             
CONECT   13   12   83   84   85                                             
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   86                                                  
CONECT   17   16   18   36   87                                             
CONECT   18   17   19   33   88                                             
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   28   89                                             
CONECT   23   22   24   90                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   91   92                                             
CONECT   27   26   93   94   95                                             
CONECT   28   22   29   30   96                                             
CONECT   29   28   97                                                       
CONECT   30   28   31   32   98                                             
CONECT   31   30   99  100  101                                             
CONECT   32   30  102  103  104                                             
CONECT   33   18   34   35  105                                             
CONECT   34   33  106  107  108                                             
CONECT   35   33  109  110  111                                             
CONECT   36   17   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39   40                                                  
CONECT   39   38  112  113  114                                             
CONECT   40   38   41   45  115                                             
CONECT   41   40   42   43  116                                             
CONECT   42   41  117  118  119                                             
CONECT   43   41   44                                                       
CONECT   44   43  120  121  122                                             
CONECT   45   40   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48                                                       
CONECT   48   47   49   52  123                                             
CONECT   49   48   50   51  124                                             
CONECT   50   49  125  126  127                                             
CONECT   51   49  128  129  130                                             
CONECT   52   48   53   57  131                                             
CONECT   53   52   54  132                                                  
CONECT   54   53   55   56                                                  
CONECT   55   54  133  134  135                                             
CONECT   56   54                                                            
CONECT   57   52   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   60                                                       
CONECT   60   59   61   68  136                                             
CONECT   61   60   62  137  138                                             
CONECT   62   61   63   67                                                  
CONECT   63   62   64  139                                                  
CONECT   64   63   65  140                                                  
CONECT   65   64   66  141                                                  
CONECT   66   65   67  142                                                  
CONECT   67   66   62  143                                                  
CONECT   68   60   69   70                                                  
CONECT   69   68                                                            
CONECT   70   68   71    2                                                  
CONECT   71   70  144  145  146                                             
CONECT   72    1                                                            
CONECT   73    1                                                            
CONECT   74    5                                                            
CONECT   75    6                                                            
CONECT   76    7                                                            
CONECT   77    7                                                            
CONECT   78    7                                                            
CONECT   79   11                                                            
CONECT   80   11                                                            
CONECT   81   11                                                            
CONECT   82   12                                                            
CONECT   83   13                                                            
CONECT   84   13                                                            
CONECT   85   13                                                            
CONECT   86   16                                                            
CONECT   87   17                                                            
CONECT   88   18                                                            
CONECT   89   22                                                            
CONECT   90   23                                                            
CONECT   91   26                                                            
CONECT   92   26                                                            
CONECT   93   27                                                            
CONECT   94   27                                                            
CONECT   95   27                                                            
CONECT   96   28                                                            
CONECT   97   29                                                            
CONECT   98   30                                                            
CONECT   99   31                                                            
CONECT  100   31                                                            
CONECT  101   31                                                            
CONECT  102   32                                                            
CONECT  103   32                                                            
CONECT  104   32                                                            
CONECT  105   33                                                            
CONECT  106   34                                                            
CONECT  107   34                                                            
CONECT  108   34                                                            
CONECT  109   35                                                            
CONECT  110   35                                                            
CONECT  111   35                                                            
CONECT  112   39                                                            
CONECT  113   39                                                            
CONECT  114   39                                                            
CONECT  115   40                                                            
CONECT  116   41                                                            
CONECT  117   42                                                            
CONECT  118   42                                                            
CONECT  119   42                                                            
CONECT  120   44                                                            
CONECT  121   44                                                            
CONECT  122   44                                                            
CONECT  123   48                                                            
CONECT  124   49                                                            
CONECT  125   50                                                            
CONECT  126   50                                                            
CONECT  127   50                                                            
CONECT  128   51                                                            
CONECT  129   51                                                            
CONECT  130   51                                                            
CONECT  131   52                                                            
CONECT  132   53                                                            
CONECT  133   55                                                            
CONECT  134   55                                                            
CONECT  135   55                                                            
CONECT  136   60                                                            
CONECT  137   61                                                            
CONECT  138   61                                                            
CONECT  139   63                                                            
CONECT  140   64                                                            
CONECT  141   65                                                            
CONECT  142   66                                                            
CONECT  143   67                                                            
CONECT  144   71                                                            
CONECT  145   71                                                            
CONECT  146   71                                                            
MASTER        0    0    0    0    0    0    0    0  146    0  294    0
END
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3D PDB for NP0017314 (FR900359)

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SMILES for NP0017314 (FR900359)
[H]O[C@]([H])([C@]([H])(N([H])C(=O)C([H])([H])C([H])([H])[H])C(=O)O[C@@]([H])(C([H])(C([H])([H])[H])C([H])([H])[H])[C@@]1([H])N([H])C(=O)[C@@]([H])(N(C(=O)[C@]([H])(N([H])C(=O)C(=C([H])[H])N(C(=O)[C@]([H])(OC(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[H])[C@]([H])(OC(=O)[C@@]([H])(N(C1=O)C([H])([H])[H])[C@@]([H])(OC([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H]
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INCHI for NP0017314 (FR900359)
InChI=1S/C49H75N7O15/c1-17-34(58)52-35(39(59)24(2)3)47(65)70-40(25(4)5)36-46(64)56(15)38(30(11)68-16)49(67)71-41(26(6)7)37(51-31(12)57)48(66)69-33(23-32-21-19-18-20-22-32)45(63)55(14)28(9)42(60)50-27(8)44(62)54(13)29(10)43(61)53-36/h18-22,24-27,29-30,33,35-41,59H,9,17,23H2,1-8,10-16H3,(H,50,60)(H,51,57)(H,52,58)(H,53,61)/t27-,29+,30+,33-,35+,36-,37+,38+,39+,40+,41-/m1/s1
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View in JSmolView NMR Assignments
Synonyms
ValueSource
N-[1-(1-{18-benzyl-8,14-dihydroxy-21-[(1-hydroxyethylidene)amino]-3-(1-methoxyethyl)-4,9,10,12,16-pentamethyl-15-methylidene-2,5,11,17,20-pentaoxo-22-(propan-2-yl)-1,19-dioxa-4,7,10,13,16-pentaazacyclodocosa-7,13-dien-6-yl}-2-methylpropoxy)-3-hydroxy-4-methyl-1-oxopentan-2-yl]propanimidateGenerator
Chemical FormulaC49H75N7O15
Average Mass1002.1730 Da
Monoisotopic Mass1001.53211 Da
IUPAC Name(1S)-1-[(3S,6R,9S,12R,18R,21S,22R)-18-benzyl-21-acetamido-3-[(1S)-1-methoxyethyl]-4,9,10,12,16-pentamethyl-15-methylidene-2,5,8,11,14,17,20-heptaoxo-22-(propan-2-yl)-1,19-dioxa-4,7,10,13,16-pentaazacyclodocosan-6-yl]-2-methylpropyl (2S,3S)-3-hydroxy-4-methyl-2-propanamidopentanoate
Traditional Name(1S)-1-[(3S,6R,9S,12R,18R,21S,22R)-18-benzyl-21-acetamido-22-isopropyl-3-[(1S)-1-methoxyethyl]-4,9,10,12,16-pentamethyl-15-methylidene-2,5,8,11,14,17,20-heptaoxo-1,19-dioxa-4,7,10,13,16-pentaazacyclodocosan-6-yl]-2-methylpropyl (2S,3S)-3-hydroxy-4-methyl-2-propanamidopentanoate
CAS Registry NumberNot Available
SMILES
CCC(=O)NC(C(O)C(C)C)C(=O)OC(C(C)C)C1NC(=O)C(C)N(C)C(=O)C(C)NC(=O)C(=C)N(C)C(=O)C(CC2=CC=CC=C2)OC(=O)C(NC(C)=O)C(OC(=O)C(C(C)OC)N(C)C1=O)C(C)C
InChI Identifier
InChI=1S/C49H75N7O15/c1-17-34(58)52-35(39(59)24(2)3)47(65)70-40(25(4)5)36-46(64)56(15)38(30(11)68-16)49(67)71-41(26(6)7)37(51-31(12)57)48(66)69-33(23-32-21-19-18-20-22-32)45(63)55(14)28(9)42(60)50-27(8)44(62)54(13)29(10)43(61)53-36/h18-22,24-27,29-30,33,35-41,59H,9,17,23H2,1-8,10-16H3,(H,50,60)(H,51,57)(H,52,58)(H,53,61)
InChI KeyIMXKHFILKMPFGB-UHFFFAOYSA-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
Ardisia crenataLOTUS Database
BurkholderiaNPAtlas
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
logP2.99ALOGPS
logP1.09ChemAxon
logS-4.9ALOGPS
pKa (Strongest Acidic)11.43ChemAxon
pKa (Strongest Basic)-0.75ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count12ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area285.69 ŲChemAxon
Rotatable Bond Count15ChemAxon
Refractivity254.68 m³·mol⁻¹ChemAxon
Polarizability104.77 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
NPAtlas IDNPA020026  
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID78444897  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound14101197  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Crusemann M, Reher R, Schamari I, Brachmann AO, Ohbayashi T, Kuschak M, Malfacini D, Seidinger A, Pinto-Carbo M, Richarz R, Reuter T, Kehraus S, Hallab A, Attwood M, Schioth HB, Mergaert P, Kikuchi Y, Schaberle TF, Kostenis E, Wenzel D, Muller CE, Piel J, Carlier A, Eberl L, Konig GM: Heterologous Expression, Biosynthetic Studies, and Ecological Function of the Selective Gq-Signaling Inhibitor FR900359. Angew Chem Int Ed Engl. 2018 Jan 15;57(3):836-840. doi: 10.1002/anie.201707996. Epub 2017 Dec 20. [PubMed:29194875  ]