NP-MRD: Showing NP-Card for Epichlicin (NP0007121)

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Record Information

Version

2.0

Created at

2020-12-09 04:00:14 UTC

Updated at

2021-07-15 16:56:43 UTC

NP-MRD ID

NP0007121

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Epichlicin

Provided By

NPAtlas

Description

Epichlicin is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Epichlicin is found in Epichloe typhina. Epichlicin was first documented in 2007 (PMID: 17587677). Based on a literature review very few articles have been published on epichlicin.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119093D          

148150  0  0  0  0            999 V2000
   11.8705    0.0169   -1.4384 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0988   -1.2917   -1.4819 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1806   -1.9457   -0.1280 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.4454   -3.2559   -0.0570 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.9807   -3.1009   -0.3721 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2975   -2.1513    0.5575 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.8199   -2.0120    0.2486 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1607   -1.0170    1.1689 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6510   -0.9074    0.8192 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1124    0.1210    1.7344 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6973    0.4828    1.7136 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0657    0.9681    0.4629 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0855   -0.1236   -0.6041 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7593   -0.2992   -1.2443 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2696   -1.4132   -1.9407 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2850   -2.8025   -1.5525 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6418   -3.4342   -1.8461 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.8831   -5.6134   -1.6385 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7261   -5.4276   -0.8781 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1817   -3.1138   -0.1958 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7468   -3.3809   -0.0392 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -5.2019   -0.6112   -0.3336 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.0736    3.9502   -0.7906 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3085    3.1174   -0.9114 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0424    3.3120   -1.9575 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7622    2.1546   -0.0258 N   0  0  0  0  0  0  0  0  0  0  0  0
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   10.6046   -3.6690    0.9683 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9181   -2.8192   -1.4424 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2201   -1.2780    2.2315 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

148150  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652307012119093D          

148150  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0007121

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C([H])C([H])=C(C([H])=C1[H])C([H])([H])[C@@]1([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])[C@]([H])(N([H])C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C1=O)C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])C(=O)N([H])[H])C([H])([H])O[H])C([H])([H])C(=O)N([H])[H])C([H])([H])C([H])([H])C2([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])C(=O)N([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C48H74N12O14/c1-2-3-4-5-6-7-8-9-10-12-28-22-41(67)54-32(23-38(50)64)44(70)56-31(21-27-14-16-29(62)17-15-27)43(69)57-33(24-39(51)65)45(71)55-30(18-19-37(49)63)42(68)59-35(26-61)46(72)58-34(25-40(52)66)48(74)60-20-11-13-36(60)47(73)53-28/h14-17,28,30-36,61-62H,2-13,18-26H2,1H3,(H2,49,63)(H2,50,64)(H2,51,65)(H2,52,66)(H,53,73)(H,54,67)(H,55,71)(H,56,70)(H,57,69)(H,58,72)(H,59,68)/t28-,30+,31-,32+,33+,34+,35+,36+/m1/s1

> <INCHI_KEY>
QPLUQODTAQYAFC-FVBCJJOCSA-N

> <FORMULA>
C48H74N12O14

> <MOLECULAR_WEIGHT>
1043.19

> <EXACT_MASS>
1042.544745111

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
148

> <JCHEM_AVERAGE_POLARIZABILITY>
109.50288438248113

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
13

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[(3R,7S,10R,13S,16S,19S,22S,27aS)-7,13,22-tris(carbamoylmethyl)-19-(hydroxymethyl)-10-[(4-hydroxyphenyl)methyl]-1,5,8,11,14,17,20,23-octaoxo-3-undecyl-hexacosahydro-1H-pyrrolo[2,1-c]1,4,7,10,13,16,19,22-octaazacyclopentacosan-16-yl]propanamide

> <ALOGPS_LOGP>
-0.34

> <JCHEM_LOGP>
-4.611528312666667

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.301841398637066

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.495790918180594

> <JCHEM_PKA_STRONGEST_BASIC>
-2.84439952931207

> <JCHEM_POLAR_SURFACE_AREA>
436.8299999999999

> <JCHEM_REFRACTIVITY>
260.9546000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
22

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.30e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[(3R,7S,10R,13S,16S,19S,22S,27aS)-7,13,22-tris(carbamoylmethyl)-19-(hydroxymethyl)-10-[(4-hydroxyphenyl)methyl]-1,5,8,11,14,17,20,23-octaoxo-3-undecyl-octadecahydro-2H-pyrrolo[2,1-c]1,4,7,10,13,16,19,22-octaazacyclopentacosan-16-yl]propanamide

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

148150  0  0  0  0  0  0  0  0999 V2000
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   -0.8480    4.2956    2.9220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2934    5.4935    0.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6837    6.6968    2.9162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3415    6.8564    2.1611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3067    9.9042    1.9340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0885    9.5705    1.7938 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7577    6.7307   -0.3514 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4287    5.0925   -0.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5552    6.6686   -2.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7894    5.4518   -2.8411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1125    5.1648   -2.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0414    3.9123   -2.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2020    3.4003   -0.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7551    2.2872    0.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  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      11.870   0.017  -1.438  0.00  0.00           C+0
HETATM    2  C   UNK     0      11.099  -1.292  -1.482  0.00  0.00           C+0
HETATM    3  C   UNK     0      11.181  -1.946  -0.128  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.445  -3.256  -0.057  0.00  0.00           C+0
HETATM    5  C   UNK     0       8.981  -3.101  -0.372  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.297  -2.151   0.558  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.820  -2.012   0.249  0.00  0.00           C+0
HETATM    8  C   UNK     0       6.161  -1.017   1.169  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.651  -0.907   0.819  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.112   0.121   1.734  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.697   0.483   1.714  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.066   0.968   0.463  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.086  -0.124  -0.604  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.759  -0.299  -1.244  0.00  0.00           C+0
HETATM   15  O   UNK     0      -0.014   0.719  -1.128  0.00  0.00           O+0
HETATM   16  N   UNK     0       0.270  -1.413  -1.941  0.00  0.00           N+0
HETATM   17  C   UNK     0       0.285  -2.803  -1.553  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.642  -3.434  -1.846  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.689  -4.853  -1.423  0.00  0.00           C+0
HETATM   20  N   UNK     0       2.883  -5.613  -1.639  0.00  0.00           N+0
HETATM   21  O   UNK     0       0.726  -5.428  -0.878  0.00  0.00           O+0
HETATM   22  C   UNK     0      -0.182  -3.114  -0.196  0.00  0.00           C+0
HETATM   23  O   UNK     0       0.606  -2.758   0.759  0.00  0.00           O+0
HETATM   24  N   UNK     0      -1.368  -3.750   0.211  0.00  0.00           N+0
HETATM   25  C   UNK     0      -2.747  -3.381  -0.039  0.00  0.00           C+0
HETATM   26  C   UNK     0      -3.286  -4.274  -1.115  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.252  -5.717  -0.779  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.290  -6.598  -1.242  0.00  0.00           C+0
HETATM   29  C   UNK     0      -2.252  -7.919  -0.882  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.190  -8.418  -0.033  0.00  0.00           C+0
HETATM   31  O   UNK     0      -3.173  -9.771   0.355  0.00  0.00           O+0
HETATM   32  C   UNK     0      -4.169  -7.595   0.459  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.183  -6.254   0.076  0.00  0.00           C+0
HETATM   34  C   UNK     0      -2.954  -1.939  -0.213  0.00  0.00           C+0
HETATM   35  O   UNK     0      -1.913  -1.266   0.250  0.00  0.00           O+0
HETATM   36  N   UNK     0      -3.945  -1.149  -0.732  0.00  0.00           N+0
HETATM   37  C   UNK     0      -5.202  -0.611  -0.334  0.00  0.00           C+0
HETATM   38  C   UNK     0      -6.424  -1.225  -0.963  0.00  0.00           C+0
HETATM   39  C   UNK     0      -6.625  -2.653  -0.617  0.00  0.00           C+0
HETATM   40  N   UNK     0      -7.550  -3.464  -1.327  0.00  0.00           N+0
HETATM   41  O   UNK     0      -5.974  -3.189   0.324  0.00  0.00           O+0
HETATM   42  C   UNK     0      -5.441  -0.592   1.145  0.00  0.00           C+0
HETATM   43  O   UNK     0      -4.805  -1.424   1.878  0.00  0.00           O+0
HETATM   44  N   UNK     0      -6.335   0.296   1.790  0.00  0.00           N+0
HETATM   45  C   UNK     0      -6.351   1.741   1.582  0.00  0.00           C+0
HETATM   46  C   UNK     0      -7.742   2.294   1.580  0.00  0.00           C+0
HETATM   47  C   UNK     0      -8.653   1.761   0.533  0.00  0.00           C+0
HETATM   48  C   UNK     0      -8.179   2.043  -0.843  0.00  0.00           C+0
HETATM   49  N   UNK     0      -8.905   1.504  -1.962  0.00  0.00           N+0
HETATM   50  O   UNK     0      -7.176   2.731  -1.056  0.00  0.00           O+0
HETATM   51  C   UNK     0      -5.665   2.328   2.775  0.00  0.00           C+0
HETATM   52  O   UNK     0      -6.302   2.232   3.870  0.00  0.00           O+0
HETATM   53  N   UNK     0      -4.417   2.951   2.750  0.00  0.00           N+0
HETATM   54  C   UNK     0      -3.795   3.523   1.539  0.00  0.00           C+0
HETATM   55  C   UNK     0      -4.352   4.897   1.428  0.00  0.00           C+0
HETATM   56  O   UNK     0      -3.936   5.624   0.331  0.00  0.00           O+0
HETATM   57  C   UNK     0      -2.336   3.415   1.732  0.00  0.00           C+0
HETATM   58  O   UNK     0      -1.921   2.185   1.644  0.00  0.00           O+0
HETATM   59  N   UNK     0      -1.374   4.368   1.984  0.00  0.00           N+0
HETATM   60  C   UNK     0      -0.916   5.482   1.188  0.00  0.00           C+0
HETATM   61  C   UNK     0      -1.281   6.745   1.953  0.00  0.00           C+0
HETATM   62  C   UNK     0      -0.851   7.956   1.207  0.00  0.00           C+0
HETATM   63  N   UNK     0      -1.090   9.262   1.690  0.00  0.00           N+0
HETATM   64  O   UNK     0      -0.255   7.823   0.111  0.00  0.00           O+0
HETATM   65  C   UNK     0       0.594   5.498   1.133  0.00  0.00           C+0
HETATM   66  O   UNK     0       1.182   5.858   2.179  0.00  0.00           O+0
HETATM   67  N   UNK     0       1.360   5.149   0.020  0.00  0.00           N+0
HETATM   68  C   UNK     0       2.524   5.709  -0.675  0.00  0.00           C+0
HETATM   69  C   UNK     0       2.018   5.666  -2.104  0.00  0.00           C+0
HETATM   70  C   UNK     0       0.856   4.673  -2.132  0.00  0.00           C+0
HETATM   71  C   UNK     0       1.074   3.950  -0.791  0.00  0.00           C+0
HETATM   72  C   UNK     0       2.309   3.117  -0.911  0.00  0.00           C+0
HETATM   73  O   UNK     0       3.042   3.312  -1.958  0.00  0.00           O+0
HETATM   74  N   UNK     0       2.762   2.155  -0.026  0.00  0.00           N+0
HETATM   75  H   UNK     0      11.763   0.486  -0.438  0.00  0.00           H+0
HETATM   76  H   UNK     0      12.927  -0.112  -1.682  0.00  0.00           H+0
HETATM   77  H   UNK     0      11.367   0.696  -2.160  0.00  0.00           H+0
HETATM   78  H   UNK     0      10.047  -1.099  -1.704  0.00  0.00           H+0
HETATM   79  H   UNK     0      11.555  -1.898  -2.281  0.00  0.00           H+0
HETATM   80  H   UNK     0      10.787  -1.239   0.629  0.00  0.00           H+0
HETATM   81  H   UNK     0      12.277  -2.083   0.071  0.00  0.00           H+0
HETATM   82  H   UNK     0      10.940  -3.985  -0.735  0.00  0.00           H+0
HETATM   83  H   UNK     0      10.605  -3.669   0.968  0.00  0.00           H+0
HETATM   84  H   UNK     0       8.532  -4.128  -0.309  0.00  0.00           H+0
HETATM   85  H   UNK     0       8.918  -2.819  -1.442  0.00  0.00           H+0
HETATM   86  H   UNK     0       8.772  -1.163   0.493  0.00  0.00           H+0
HETATM   87  H   UNK     0       8.442  -2.550   1.590  0.00  0.00           H+0
HETATM   88  H   UNK     0       6.768  -1.568  -0.788  0.00  0.00           H+0
HETATM   89  H   UNK     0       6.297  -2.975   0.199  0.00  0.00           H+0
HETATM   90  H   UNK     0       6.220  -1.278   2.232  0.00  0.00           H+0
HETATM   91  H   UNK     0       6.583  -0.007   1.007  0.00  0.00           H+0
HETATM   92  H   UNK     0       4.276  -1.930   1.019  0.00  0.00           H+0
HETATM   93  H   UNK     0       4.687  -0.634  -0.258  0.00  0.00           H+0
HETATM   94  H   UNK     0       4.308  -0.298   2.785  0.00  0.00           H+0
HETATM   95  H   UNK     0       4.804   1.036   1.768  0.00  0.00           H+0
HETATM   96  H   UNK     0       2.509   1.231   2.516  0.00  0.00           H+0
HETATM   97  H   UNK     0       2.106  -0.426   2.041  0.00  0.00           H+0
HETATM   98  H   UNK     0       1.024   1.242   0.638  0.00  0.00           H+0
HETATM   99  H   UNK     0       2.444  -1.060  -0.181  0.00  0.00           H+0
HETATM  100  H   UNK     0       2.783   0.201  -1.398  0.00  0.00           H+0
HETATM  101  H   UNK     0      -0.177  -1.169  -2.897  0.00  0.00           H+0
HETATM  102  H   UNK     0      -0.390  -3.339  -2.310  0.00  0.00           H+0
HETATM  103  H   UNK     0       2.490  -2.944  -1.374  0.00  0.00           H+0
HETATM  104  H   UNK     0       1.741  -3.465  -2.965  0.00  0.00           H+0
HETATM  105  H   UNK     0       3.284  -5.644  -2.580  0.00  0.00           H+0
HETATM  106  H   UNK     0       3.315  -6.113  -0.851  0.00  0.00           H+0
HETATM  107  H   UNK     0      -1.276  -4.644   0.809  0.00  0.00           H+0
HETATM  108  H   UNK     0      -3.373  -3.648   0.884  0.00  0.00           H+0
HETATM  109  H   UNK     0      -4.242  -3.933  -1.547  0.00  0.00           H+0
HETATM  110  H   UNK     0      -2.590  -4.214  -2.034  0.00  0.00           H+0
HETATM  111  H   UNK     0      -1.568  -6.177  -1.937  0.00  0.00           H+0
HETATM  112  H   UNK     0      -1.481  -8.550  -1.279  0.00  0.00           H+0
HETATM  113  H   UNK     0      -3.650 -10.498  -0.139  0.00  0.00           H+0
HETATM  114  H   UNK     0      -4.929  -7.992   1.144  0.00  0.00           H+0
HETATM  115  H   UNK     0      -4.956  -5.652   0.481  0.00  0.00           H+0
HETATM  116  H   UNK     0      -3.693  -0.786  -1.761  0.00  0.00           H+0
HETATM  117  H   UNK     0      -5.272   0.489  -0.608  0.00  0.00           H+0
HETATM  118  H   UNK     0      -7.362  -0.713  -0.626  0.00  0.00           H+0
HETATM  119  H   UNK     0      -6.434  -1.061  -2.080  0.00  0.00           H+0
HETATM  120  H   UNK     0      -7.793  -4.432  -1.053  0.00  0.00           H+0
HETATM  121  H   UNK     0      -8.027  -3.079  -2.186  0.00  0.00           H+0
HETATM  122  H   UNK     0      -7.037  -0.105   2.473  0.00  0.00           H+0
HETATM  123  H   UNK     0      -5.857   1.995   0.649  0.00  0.00           H+0
HETATM  124  H   UNK     0      -8.258   2.129   2.574  0.00  0.00           H+0
HETATM  125  H   UNK     0      -7.722   3.420   1.493  0.00  0.00           H+0
HETATM  126  H   UNK     0      -8.853   0.668   0.635  0.00  0.00           H+0
HETATM  127  H   UNK     0      -9.675   2.233   0.594  0.00  0.00           H+0
HETATM  128  H   UNK     0      -9.908   1.710  -2.100  0.00  0.00           H+0
HETATM  129  H   UNK     0      -8.407   0.901  -2.639  0.00  0.00           H+0
HETATM  130  H   UNK     0      -3.862   3.036   3.622  0.00  0.00           H+0
HETATM  131  H   UNK     0      -4.114   2.967   0.629  0.00  0.00           H+0
HETATM  132  H   UNK     0      -5.468   4.763   1.278  0.00  0.00           H+0
HETATM  133  H   UNK     0      -4.289   5.479   2.374  0.00  0.00           H+0
HETATM  134  H   UNK     0      -4.044   5.027  -0.466  0.00  0.00           H+0
HETATM  135  H   UNK     0      -0.848   4.296   2.922  0.00  0.00           H+0
HETATM  136  H   UNK     0      -1.293   5.494   0.148  0.00  0.00           H+0
HETATM  137  H   UNK     0      -0.684   6.697   2.916  0.00  0.00           H+0
HETATM  138  H   UNK     0      -2.341   6.856   2.161  0.00  0.00           H+0
HETATM  139  H   UNK     0      -0.307   9.904   1.934  0.00  0.00           H+0
HETATM  140  H   UNK     0      -2.088   9.570   1.794  0.00  0.00           H+0
HETATM  141  H   UNK     0       2.758   6.731  -0.351  0.00  0.00           H+0
HETATM  142  H   UNK     0       3.429   5.093  -0.507  0.00  0.00           H+0
HETATM  143  H   UNK     0       1.555   6.669  -2.282  0.00  0.00           H+0
HETATM  144  H   UNK     0       2.789   5.452  -2.841  0.00  0.00           H+0
HETATM  145  H   UNK     0      -0.113   5.165  -2.184  0.00  0.00           H+0
HETATM  146  H   UNK     0       1.041   3.912  -2.917  0.00  0.00           H+0
HETATM  147  H   UNK     0       0.202   3.400  -0.452  0.00  0.00           H+0
HETATM  148  H   UNK     0       3.755   2.287   0.353  0.00  0.00           H+0
CONECT    1    2   75   76   77                                             
CONECT    2    1    3   78   79                                             
CONECT    3    2    4   80   81                                             
CONECT    4    3    5   82   83                                             
CONECT    5    4    6   84   85                                             
CONECT    6    5    7   86   87                                             
CONECT    7    6    8   88   89                                             
CONECT    8    7    9   90   91                                             
CONECT    9    8   10   92   93                                             
CONECT   10    9   11   94   95                                             
CONECT   11   10   12   96   97                                             
CONECT   12   11   13   74   98                                             
CONECT   13   12   14   99  100                                             
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17  101                                                  
CONECT   17   16   18   22  102                                             
CONECT   18   17   19  103  104                                             
CONECT   19   18   20   21                                                  
CONECT   20   19  105  106                                                  
CONECT   21   19                                                            
CONECT   22   17   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25  107                                                  
CONECT   25   24   26   34  108                                             
CONECT   26   25   27  109  110                                             
CONECT   27   26   28   33                                                  
CONECT   28   27   29  111                                                  
CONECT   29   28   30  112                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30  113                                                       
CONECT   32   30   33  114                                                  
CONECT   33   32   27  115                                                  
CONECT   34   25   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37  116                                                  
CONECT   37   36   38   42  117                                             
CONECT   38   37   39  118  119                                             
CONECT   39   38   40   41                                                  
CONECT   40   39  120  121                                                  
CONECT   41   39                                                            
CONECT   42   37   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45  122                                                  
CONECT   45   44   46   51  123                                             
CONECT   46   45   47  124  125                                             
CONECT   47   46   48  126  127                                             
CONECT   48   47   49   50                                                  
CONECT   49   48  128  129                                                  
CONECT   50   48                                                            
CONECT   51   45   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54  130                                                  
CONECT   54   53   55   57  131                                             
CONECT   55   54   56  132  133                                             
CONECT   56   55  134                                                       
CONECT   57   54   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   60  135                                                  
CONECT   60   59   61   65  136                                             
CONECT   61   60   62  137  138                                             
CONECT   62   61   63   64                                                  
CONECT   63   62  139  140                                                  
CONECT   64   62                                                            
CONECT   65   60   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65   68   71                                                  
CONECT   68   67   69  141  142                                             
CONECT   69   68   70  143  144                                             
CONECT   70   69   71  145  146                                             
CONECT   71   70   72   67  147                                             
CONECT   72   71   73   74                                                  
CONECT   73   72                                                            
CONECT   74   72   12  148                                                  
CONECT   75    1                                                            
CONECT   76    1                                                            
CONECT   77    1                                                            
CONECT   78    2                                                            
CONECT   79    2                                                            
CONECT   80    3                                                            
CONECT   81    3                                                            
CONECT   82    4                                                            
CONECT   83    4                                                            
CONECT   84    5                                                            
CONECT   85    5                                                            
CONECT   86    6                                                            
CONECT   87    6                                                            
CONECT   88    7                                                            
CONECT   89    7                                                            
CONECT   90    8                                                            
CONECT   91    8                                                            
CONECT   92    9                                                            
CONECT   93    9                                                            
CONECT   94   10                                                            
CONECT   95   10                                                            
CONECT   96   11                                                            
CONECT   97   11                                                            
CONECT   98   12                                                            
CONECT   99   13                                                            
CONECT  100   13                                                            
CONECT  101   16                                                            
CONECT  102   17                                                            
CONECT  103   18                                                            
CONECT  104   18                                                            
CONECT  105   20                                                            
CONECT  106   20                                                            
CONECT  107   24                                                            
CONECT  108   25                                                            
CONECT  109   26                                                            
CONECT  110   26                                                            
CONECT  111   28                                                            
CONECT  112   29                                                            
CONECT  113   31                                                            
CONECT  114   32                                                            
CONECT  115   33                                                            
CONECT  116   36                                                            
CONECT  117   37                                                            
CONECT  118   38                                                            
CONECT  119   38                                                            
CONECT  120   40                                                            
CONECT  121   40                                                            
CONECT  122   44                                                            
CONECT  123   45                                                            
CONECT  124   46                                                            
CONECT  125   46                                                            
CONECT  126   47                                                            
CONECT  127   47                                                            
CONECT  128   49                                                            
CONECT  129   49                                                            
CONECT  130   53                                                            
CONECT  131   54                                                            
CONECT  132   55                                                            
CONECT  133   55                                                            
CONECT  134   56                                                            
CONECT  135   59                                                            
CONECT  136   60                                                            
CONECT  137   61                                                            
CONECT  138   61                                                            
CONECT  139   63                                                            
CONECT  140   63                                                            
CONECT  141   68                                                            
CONECT  142   68                                                            
CONECT  143   69                                                            
CONECT  144   69                                                            
CONECT  145   70                                                            
CONECT  146   70                                                            
CONECT  147   71                                                            
CONECT  148   74                                                            
MASTER        0    0    0    0    0    0    0    0  148    0  300    0
END

RDKit          3D

148150  0  0  0  0  0  0  0  0999 V2000
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   -0.1125    5.1648   -2.1838 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0414    3.9123   -2.9166 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2020    3.4003   -0.4516 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7551    2.2872    0.3530 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₄₈H₇₄N₁₂O₁₄

Average Mass

1043.1900 Da

Monoisotopic Mass

1042.54475 Da

IUPAC Name

3-[(3R,7S,10R,13S,16S,19S,22S,27aS)-7,13,22-tris(carbamoylmethyl)-19-(hydroxymethyl)-10-[(4-hydroxyphenyl)methyl]-1,5,8,11,14,17,20,23-octaoxo-3-undecyl-hexacosahydro-1H-pyrrolo[2,1-c]1,4,7,10,13,16,19,22-octaazacyclopentacosan-16-yl]propanamide

Traditional Name

3-[(3R,7S,10R,13S,16S,19S,22S,27aS)-7,13,22-tris(carbamoylmethyl)-19-(hydroxymethyl)-10-[(4-hydroxyphenyl)methyl]-1,5,8,11,14,17,20,23-octaoxo-3-undecyl-octadecahydro-2H-pyrrolo[2,1-c]1,4,7,10,13,16,19,22-octaazacyclopentacosan-16-yl]propanamide

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCC[C@@H]1CC(=O)N[C@@H](CC(N)=O)C(=O)N[C@H](CC2=CC=C(O)C=C2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(N)=O)C(=O)N2CCC[C@H]2C(=O)N1

InChI Identifier

InChI=1S/C48H74N12O14/c1-2-3-4-5-6-7-8-9-10-12-28-22-41(67)54-32(23-38(50)64)44(70)56-31(21-27-14-16-29(62)17-15-27)43(69)57-33(24-39(51)65)45(71)55-30(18-19-37(49)63)42(68)59-35(26-61)46(72)58-34(25-40(52)66)48(74)60-20-11-13-36(60)47(73)53-28/h14-17,28,30-36,61-62H,2-13,18-26H2,1H3,(H2,49,63)(H2,50,64)(H2,51,65)(H2,52,66)(H,53,73)(H,54,67)(H,55,71)(H,56,70)(H,57,69)(H,58,72)(H,59,68)/t28-,30+,31-,32+,33+,34+,35+,36+/m1/s1

InChI Key

QPLUQODTAQYAFC-FVBCJJOCSA-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
Epichloe typhina	NPAtlas	17587677

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	-0.34	ALOGPS
logP	-4.6	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	9.5	ChemAxon
pKa (Strongest Basic)	-2.8	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	13	ChemAxon
Polar Surface Area	436.83 Å²	ChemAxon
Rotatable Bond Count	22	ChemAxon
Refractivity	260.95 m³·mol⁻¹	ChemAxon
Polarizability	109.5 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

NPA012946

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

28284242

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

70697743

PDB ID

Not Available

ChEBI ID

65849

Good Scents ID

Not Available

References

General References

Seto Y, Takahashi K, Matsuura H, Kogami Y, Yada H, Yoshihara T, Nabeta K: Novel cyclic peptide, epichlicin, from the endophytic fungus, Epichloe typhina. Biosci Biotechnol Biochem. 2007 Jun;71(6):1470-5. doi: 10.1271/bbb.60700. [PubMed:17587677 ]

Showing NP-Card for Epichlicin (NP0007121)

MOL for NP0007121 (Epichlicin)

3D MOL for NP0007121 (Epichlicin)

3D SDF for NP0007121 (Epichlicin)

3D-SDF for NP0007121 (Epichlicin)

PDB for NP0007121 (Epichlicin)

3D PDB for NP0007121 (Epichlicin)

SMILES for NP0007121 (Epichlicin)

INCHI for NP0007121 (Epichlicin)

Structure for NP0007121 (Epichlicin)

3D Structure for NP0007121 (Epichlicin)