Np mrd loader

Showing NP-Card for verticilide (NP0039164)

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Record Information
Version2.0
Created at2021-06-20 21:40:14 UTC
Updated at2021-06-30 00:12:20 UTC
NP-MRD IDNP0039164
Secondary Accession NumbersNone
Natural Product Identification
Common Nameverticilide
Provided ByJEOL DatabaseJEOL Logo
Description verticilide is found in Verticillium sp. FKI-1033. verticilide was first documented in 2010 (PMID: 20057513). Based on a literature review a small amount of articles have been published on Verticilide (PMID: 22415459) (PMID: 30792355) (PMID: 30029532) (PMID: 32287426).
Structure
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MOL3D MOLSDF3D SDFPDBSMILESInChI

MOL for NP0039164 (verticilide)


  Mrv1652306202123403D          

136136  0  0  0  0            999 V2000
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M  END
Download

3D MOL for NP0039164 (verticilide)

     RDKit          3D

136136  0  0  0  0  0  0  0  0999 V2000
   -3.6716    2.3281    4.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6416    1.5047    3.6398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2544    0.0282    3.5304 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9287   -0.1944    2.8000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6440   -1.6868    2.5996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2841   -1.9389    1.9275 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2384   -1.7402    2.9042 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4538   -0.5765    2.8517 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3074    0.2687    1.9757 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4299   -0.4235    4.0356 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5456   -1.6627    4.9263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0888    0.7945    4.8061 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0692    0.7091    5.6932 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7368    2.0255    4.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3537    2.9808    5.4237 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0283    2.2028    3.9001 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2343    1.5566    4.6075 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5669    2.2175    5.9487 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8431    1.6680    6.5946 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8265    0.1740    6.9288 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7113   -0.2243    7.8828 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9959    1.7010    2.5603 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2803    2.4521    1.6720 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5814    3.4072    1.9840 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4471    1.9140    0.2335 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8398    1.3238   -0.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1390    2.9698   -0.7626 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0733    4.0901   -0.8480 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0671    2.9703   -1.6448 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9931    3.8238   -2.5406 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0239    1.8770   -1.5846 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3666    2.5235   -1.2159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5290    1.5267   -1.3010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8600    2.1810   -0.9240 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0741    1.3137   -1.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1305    0.0040   -0.4979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1351    1.3385   -2.9206 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8662    0.4974   -3.2883 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7049    0.0472   -2.5141 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8605    0.2523   -4.8084 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4468    0.5756   -5.5350 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3981   -1.0739   -5.1977 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5702   -1.0422   -6.0632 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8109   -2.3134   -4.9480 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2111   -3.3324   -5.5216 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2977   -2.4204   -3.8866 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2683   -3.5733   -4.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1542   -3.2870   -5.3946 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1313   -4.4356   -5.6514 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0197   -4.1489   -6.8616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9930   -5.2878   -7.1203 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4127   -2.7082   -2.6629 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5888   -2.7578   -0.2624 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0147   -3.2307   -0.5480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2190   -3.7396    0.5021 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1586   -5.1327    0.0663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1544   -3.4095    1.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8416   -4.2798    2.0316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6930    2.4062    3.9908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0573    3.3444    4.6033 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7239    1.9439    2.6389 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
Download

3D SDF for NP0039164 (verticilide)


  Mrv1652306202123403D          

136136  0  0  0  0            999 V2000
   -3.6716    2.3281    4.4737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6416    1.5047    3.6398 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.2544    0.0282    3.5304 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9287   -0.1944    2.8000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.6440   -1.6868    2.5996 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2841   -1.9389    1.9275 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2384   -1.7402    2.9042 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4538   -0.5765    2.8517 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3074    0.2687    1.9757 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4299   -0.4235    4.0356 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5456   -1.6627    4.9263 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0888    0.7945    4.8061 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0692    0.7091    5.6932 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7368    2.0255    4.7371 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3537    2.9808    5.4237 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0283    2.2028    3.9001 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2343    1.5566    4.6075 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.5669    2.2175    5.9487 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8431    1.6680    6.5946 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8265    0.1740    6.9288 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7113   -0.2243    7.8828 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9959    1.7010    2.5603 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2803    2.4521    1.6720 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
NP0039164

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]C([H])([H])N1C(=O)[C@]([H])(OC(=O)[C@@]([H])(N(C(=O)[C@]([H])(OC(=O)[C@@]([H])(N(C(=O)[C@]([H])(OC(=O)[C@@]([H])(N(C(=O)[C@]([H])(OC(=O)[C@]1([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C44H76N4O12/c1-13-17-21-25-33-37(49)45(9)30(6)42(54)58-35(27-23-19-15-3)39(51)47(11)32(8)44(56)60-36(28-24-20-16-4)40(52)48(12)31(7)43(55)59-34(26-22-18-14-2)38(50)46(10)29(5)41(53)57-33/h29-36H,13-28H2,1-12H3/t29-,30-,31-,32-,33+,34+,35+,36+/m0/s1

> <INCHI_KEY>
CMEGQABRBDDBTQ-NQRIZWSQSA-N

> <FORMULA>
C44H76N4O12

> <MOLECULAR_WEIGHT>
853.108

> <EXACT_MASS>
852.545973903

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
136

> <JCHEM_AVERAGE_POLARIZABILITY>
93.91640370198877

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6R,9S,12R,15S,18R,21S,24R)-3,4,9,10,15,16,21,22-octamethyl-6,12,18,24-tetrapentyl-1,7,13,19-tetraoxa-4,10,16,22-tetraazacyclotetracosan-2,5,8,11,14,17,20,23-octone

> <ALOGPS_LOGP>
5.05

> <JCHEM_LOGP>
6.944108259999999

> <ALOGPS_LOGS>
-5.63

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.394664393362717

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.968298122571724

> <JCHEM_PKA_STRONGEST_BASIC>
-5.763969982833097

> <JCHEM_POLAR_SURFACE_AREA>
186.44

> <JCHEM_REFRACTIVITY>
223.47480000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.98e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6R,9S,12R,15S,18R,21S,24R)-3,4,9,10,15,16,21,22-octamethyl-6,12,18,24-tetrapentyl-1,7,13,19-tetraoxa-4,10,16,22-tetraazacyclotetracosan-2,5,8,11,14,17,20,23-octone

> <JCHEM_VEBER_RULE>
0

$$$$
Download

3D-SDF for NP0039164 (verticilide)

     RDKit          3D

136136  0  0  0  0  0  0  0  0999 V2000
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M  END
Download

PDB for NP0039164 (verticilide)

HEADER    PROTEIN                                 20-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   20-JUN-21         0                                  
HETATM    1  C   UNK     0      -3.672   2.328   4.474  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.642   1.505   3.640  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.254   0.028   3.530  0.00  0.00           C+0
HETATM    4  C   UNK     0      -2.929  -0.194   2.800  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.644  -1.687   2.600  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.284  -1.939   1.928  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.238  -1.740   2.904  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.454  -0.577   2.852  0.00  0.00           C+0
HETATM    9  O   UNK     0       0.307   0.269   1.976  0.00  0.00           O+0
HETATM   10  C   UNK     0       1.430  -0.424   4.036  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.546  -1.663   4.926  0.00  0.00           C+0
HETATM   12  N   UNK     0       1.089   0.795   4.806  0.00  0.00           N+0
HETATM   13  C   UNK     0      -0.069   0.709   5.693  0.00  0.00           C+0
HETATM   14  C   UNK     0       1.737   2.026   4.737  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.354   2.981   5.424  0.00  0.00           O+0
HETATM   16  C   UNK     0       3.028   2.203   3.900  0.00  0.00           C+0
HETATM   17  C   UNK     0       4.234   1.557   4.607  0.00  0.00           C+0
HETATM   18  C   UNK     0       4.567   2.217   5.949  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.843   1.668   6.595  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.827   0.174   6.929  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.711  -0.224   7.883  0.00  0.00           C+0
HETATM   22  O   UNK     0       2.996   1.701   2.560  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.280   2.452   1.672  0.00  0.00           C+0
HETATM   24  O   UNK     0       1.581   3.407   1.984  0.00  0.00           O+0
HETATM   25  C   UNK     0       2.447   1.914   0.234  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.840   1.324  -0.014  0.00  0.00           C+0
HETATM   27  N   UNK     0       2.139   2.970  -0.763  0.00  0.00           N+0
HETATM   28  C   UNK     0       3.073   4.090  -0.848  0.00  0.00           C+0
HETATM   29  C   UNK     0       1.067   2.970  -1.645  0.00  0.00           C+0
HETATM   30  O   UNK     0       0.993   3.824  -2.541  0.00  0.00           O+0
HETATM   31  C   UNK     0      -0.024   1.877  -1.585  0.00  0.00           C+0
HETATM   32  C   UNK     0      -1.367   2.523  -1.216  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.529   1.527  -1.301  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.860   2.181  -0.924  0.00  0.00           C+0
HETATM   35  C   UNK     0      -5.074   1.314  -1.267  0.00  0.00           C+0
HETATM   36  C   UNK     0      -5.130   0.004  -0.498  0.00  0.00           C+0
HETATM   37  O   UNK     0      -0.135   1.339  -2.921  0.00  0.00           O+0
HETATM   38  C   UNK     0       0.866   0.497  -3.288  0.00  0.00           C+0
HETATM   39  O   UNK     0       1.705   0.047  -2.514  0.00  0.00           O+0
HETATM   40  C   UNK     0       0.861   0.252  -4.808  0.00  0.00           C+0
HETATM   41  C   UNK     0      -0.447   0.576  -5.535  0.00  0.00           C+0
HETATM   42  N   UNK     0       1.398  -1.074  -5.198  0.00  0.00           N+0
HETATM   43  C   UNK     0       2.570  -1.042  -6.063  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.811  -2.313  -4.948  0.00  0.00           C+0
HETATM   45  O   UNK     0       1.211  -3.332  -5.522  0.00  0.00           O+0
HETATM   46  C   UNK     0      -0.298  -2.420  -3.887  0.00  0.00           C+0
HETATM   47  C   UNK     0      -1.268  -3.573  -4.180  0.00  0.00           C+0
HETATM   48  C   UNK     0      -2.154  -3.287  -5.395  0.00  0.00           C+0
HETATM   49  C   UNK     0      -3.131  -4.436  -5.651  0.00  0.00           C+0
HETATM   50  C   UNK     0      -4.020  -4.149  -6.862  0.00  0.00           C+0
HETATM   51  C   UNK     0      -4.993  -5.288  -7.120  0.00  0.00           C+0
HETATM   52  O   UNK     0       0.413  -2.708  -2.663  0.00  0.00           O+0
HETATM   53  C   UNK     0      -0.205  -2.343  -1.513  0.00  0.00           C+0
HETATM   54  O   UNK     0      -1.302  -1.796  -1.462  0.00  0.00           O+0
HETATM   55  C   UNK     0       0.589  -2.758  -0.262  0.00  0.00           C+0
HETATM   56  C   UNK     0       2.015  -3.231  -0.548  0.00  0.00           C+0
HETATM   57  N   UNK     0      -0.219  -3.740   0.502  0.00  0.00           N+0
HETATM   58  C   UNK     0      -0.159  -5.133   0.066  0.00  0.00           C+0
HETATM   59  C   UNK     0      -1.154  -3.410   1.488  0.00  0.00           C+0
HETATM   60  O   UNK     0      -1.842  -4.280   2.032  0.00  0.00           O+0
HETATM   61  H   UNK     0      -2.693   2.406   3.991  0.00  0.00           H+0
HETATM   62  H   UNK     0      -4.057   3.344   4.603  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.535   1.888   5.466  0.00  0.00           H+0
HETATM   64  H   UNK     0      -5.636   1.569   4.096  0.00  0.00           H+0
HETATM   65  H   UNK     0      -4.724   1.944   2.639  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.200  -0.411   4.534  0.00  0.00           H+0
HETATM   67  H   UNK     0      -5.055  -0.500   2.999  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.120   0.263   3.374  0.00  0.00           H+0
HETATM   69  H   UNK     0      -2.952   0.306   1.826  0.00  0.00           H+0
HETATM   70  H   UNK     0      -3.445  -2.118   1.986  0.00  0.00           H+0
HETATM   71  H   UNK     0      -2.672  -2.188   3.576  0.00  0.00           H+0
HETATM   72  H   UNK     0      -1.190  -1.282   1.060  0.00  0.00           H+0
HETATM   73  H   UNK     0       2.408  -0.311   3.568  0.00  0.00           H+0
HETATM   74  H   UNK     0       2.268  -1.493   5.732  0.00  0.00           H+0
HETATM   75  H   UNK     0       1.885  -2.526   4.344  0.00  0.00           H+0
HETATM   76  H   UNK     0       0.589  -1.935   5.386  0.00  0.00           H+0
HETATM   77  H   UNK     0      -0.843   0.080   5.247  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.256   0.265   6.639  0.00  0.00           H+0
HETATM   79  H   UNK     0      -0.505   1.690   5.901  0.00  0.00           H+0
HETATM   80  H   UNK     0       3.228   3.283   3.846  0.00  0.00           H+0
HETATM   81  H   UNK     0       5.107   1.620   3.945  0.00  0.00           H+0
HETATM   82  H   UNK     0       4.054   0.488   4.757  0.00  0.00           H+0
HETATM   83  H   UNK     0       3.728   2.111   6.645  0.00  0.00           H+0
HETATM   84  H   UNK     0       4.703   3.295   5.792  0.00  0.00           H+0
HETATM   85  H   UNK     0       6.693   1.866   5.930  0.00  0.00           H+0
HETATM   86  H   UNK     0       6.035   2.234   7.515  0.00  0.00           H+0
HETATM   87  H   UNK     0       6.788  -0.086   7.389  0.00  0.00           H+0
HETATM   88  H   UNK     0       5.754  -0.422   6.012  0.00  0.00           H+0
HETATM   89  H   UNK     0       4.748   0.371   8.801  0.00  0.00           H+0
HETATM   90  H   UNK     0       3.726  -0.095   7.425  0.00  0.00           H+0
HETATM   91  H   UNK     0       4.812  -1.279   8.159  0.00  0.00           H+0
HETATM   92  H   UNK     0       1.745   1.092   0.137  0.00  0.00           H+0
HETATM   93  H   UNK     0       4.632   2.033   0.250  0.00  0.00           H+0
HETATM   94  H   UNK     0       3.967   1.047  -1.066  0.00  0.00           H+0
HETATM   95  H   UNK     0       3.995   0.422   0.588  0.00  0.00           H+0
HETATM   96  H   UNK     0       3.939   3.776  -1.439  0.00  0.00           H+0
HETATM   97  H   UNK     0       3.402   4.386   0.152  0.00  0.00           H+0
HETATM   98  H   UNK     0       2.622   4.963  -1.329  0.00  0.00           H+0
HETATM   99  H   UNK     0       0.167   1.065  -0.886  0.00  0.00           H+0
HETATM  100  H   UNK     0      -1.577   3.357  -1.898  0.00  0.00           H+0
HETATM  101  H   UNK     0      -1.305   2.944  -0.205  0.00  0.00           H+0
HETATM  102  H   UNK     0      -2.599   1.127  -2.320  0.00  0.00           H+0
HETATM  103  H   UNK     0      -2.328   0.682  -0.633  0.00  0.00           H+0
HETATM  104  H   UNK     0      -3.962   3.131  -1.462  0.00  0.00           H+0
HETATM  105  H   UNK     0      -3.863   2.421   0.146  0.00  0.00           H+0
HETATM  106  H   UNK     0      -5.984   1.886  -1.050  0.00  0.00           H+0
HETATM  107  H   UNK     0      -5.084   1.102  -2.342  0.00  0.00           H+0
HETATM  108  H   UNK     0      -6.040  -0.546  -0.760  0.00  0.00           H+0
HETATM  109  H   UNK     0      -5.149   0.187   0.579  0.00  0.00           H+0
HETATM  110  H   UNK     0      -4.276  -0.638  -0.728  0.00  0.00           H+0
HETATM  111  H   UNK     0       1.584   0.996  -5.174  0.00  0.00           H+0
HETATM  112  H   UNK     0      -1.294  -0.012  -5.174  0.00  0.00           H+0
HETATM  113  H   UNK     0      -0.348   0.388  -6.610  0.00  0.00           H+0
HETATM  114  H   UNK     0      -0.711   1.631  -5.407  0.00  0.00           H+0
HETATM  115  H   UNK     0       2.978  -2.038  -6.257  0.00  0.00           H+0
HETATM  116  H   UNK     0       3.349  -0.441  -5.583  0.00  0.00           H+0
HETATM  117  H   UNK     0       2.288  -0.584  -7.016  0.00  0.00           H+0
HETATM  118  H   UNK     0      -0.849  -1.487  -3.792  0.00  0.00           H+0
HETATM  119  H   UNK     0      -0.715  -4.510  -4.328  0.00  0.00           H+0
HETATM  120  H   UNK     0      -1.903  -3.748  -3.302  0.00  0.00           H+0
HETATM  121  H   UNK     0      -1.534  -3.132  -6.285  0.00  0.00           H+0
HETATM  122  H   UNK     0      -2.716  -2.360  -5.227  0.00  0.00           H+0
HETATM  123  H   UNK     0      -2.571  -5.364  -5.818  0.00  0.00           H+0
HETATM  124  H   UNK     0      -3.758  -4.591  -4.765  0.00  0.00           H+0
HETATM  125  H   UNK     0      -4.584  -3.224  -6.698  0.00  0.00           H+0
HETATM  126  H   UNK     0      -3.399  -3.997  -7.752  0.00  0.00           H+0
HETATM  127  H   UNK     0      -4.459  -6.223  -7.319  0.00  0.00           H+0
HETATM  128  H   UNK     0      -5.618  -5.062  -7.990  0.00  0.00           H+0
HETATM  129  H   UNK     0      -5.652  -5.444  -6.260  0.00  0.00           H+0
HETATM  130  H   UNK     0       0.699  -1.843   0.324  0.00  0.00           H+0
HETATM  131  H   UNK     0       2.526  -3.498   0.383  0.00  0.00           H+0
HETATM  132  H   UNK     0       2.040  -4.104  -1.208  0.00  0.00           H+0
HETATM  133  H   UNK     0       2.592  -2.438  -1.036  0.00  0.00           H+0
HETATM  134  H   UNK     0       0.833  -5.533   0.295  0.00  0.00           H+0
HETATM  135  H   UNK     0      -0.901  -5.763   0.562  0.00  0.00           H+0
HETATM  136  H   UNK     0      -0.336  -5.179  -1.012  0.00  0.00           H+0
CONECT    1    2   61   62   63                                             
CONECT    2    3    1   64   65                                             
CONECT    3    4    2   66   67                                             
CONECT    4    5    3   68   69                                             
CONECT    5    6    4   70   71                                             
CONECT    6    7    5   59   72                                             
CONECT    7    8    6                                                       
CONECT    8   10    9    7                                                  
CONECT    9    8                                                            
CONECT   10   12    8   11   73                                             
CONECT   11   10   74   75   76                                             
CONECT   12   10   13   14                                                  
CONECT   13   12   77   78   79                                             
CONECT   14   15   16   12                                                  
CONECT   15   14                                                            
CONECT   16   22   17   14   80                                             
CONECT   17   16   18   81   82                                             
CONECT   18   17   19   83   84                                             
CONECT   19   18   20   85   86                                             
CONECT   20   19   21   87   88                                             
CONECT   21   20   89   90   91                                             
CONECT   22   16   23                                                       
CONECT   23   24   25   22                                                  
CONECT   24   23                                                            
CONECT   25   27   23   26   92                                             
CONECT   26   25   93   94   95                                             
CONECT   27   25   29   28                                                  
CONECT   28   27   96   97   98                                             
CONECT   29   27   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   37   99                                             
CONECT   32   31   33  100  101                                             
CONECT   33   32   34  102  103                                             
CONECT   34   33   35  104  105                                             
CONECT   35   34   36  106  107                                             
CONECT   36   35  108  109  110                                             
CONECT   37   31   38                                                       
CONECT   38   40   37   39                                                  
CONECT   39   38                                                            
CONECT   40   42   38   41  111                                             
CONECT   41   40  112  113  114                                             
CONECT   42   44   40   43                                                  
CONECT   43   42  115  116  117                                             
CONECT   44   42   45   46                                                  
CONECT   45   44                                                            
CONECT   46   47   52   44  118                                             
CONECT   47   46   48  119  120                                             
CONECT   48   47   49  121  122                                             
CONECT   49   48   50  123  124                                             
CONECT   50   49   51  125  126                                             
CONECT   51   50  127  128  129                                             
CONECT   52   53   46                                                       
CONECT   53   55   54   52                                                  
CONECT   54   53                                                            
CONECT   55   57   56   53  130                                             
CONECT   56   55  131  132  133                                             
CONECT   57   59   55   58                                                  
CONECT   58   57  134  135  136                                             
CONECT   59    6   60   57                                                  
CONECT   60   59                                                            
CONECT   61    1                                                            
CONECT   62    1                                                            
CONECT   63    1                                                            
CONECT   64    2                                                            
CONECT   65    2                                                            
CONECT   66    3                                                            
CONECT   67    3                                                            
CONECT   68    4                                                            
CONECT   69    4                                                            
CONECT   70    5                                                            
CONECT   71    5                                                            
CONECT   72    6                                                            
CONECT   73   10                                                            
CONECT   74   11                                                            
CONECT   75   11                                                            
CONECT   76   11                                                            
CONECT   77   13                                                            
CONECT   78   13                                                            
CONECT   79   13                                                            
CONECT   80   16                                                            
CONECT   81   17                                                            
CONECT   82   17                                                            
CONECT   83   18                                                            
CONECT   84   18                                                            
CONECT   85   19                                                            
CONECT   86   19                                                            
CONECT   87   20                                                            
CONECT   88   20                                                            
CONECT   89   21                                                            
CONECT   90   21                                                            
CONECT   91   21                                                            
CONECT   92   25                                                            
CONECT   93   26                                                            
CONECT   94   26                                                            
CONECT   95   26                                                            
CONECT   96   28                                                            
CONECT   97   28                                                            
CONECT   98   28                                                            
CONECT   99   31                                                            
CONECT  100   32                                                            
CONECT  101   32                                                            
CONECT  102   33                                                            
CONECT  103   33                                                            
CONECT  104   34                                                            
CONECT  105   34                                                            
CONECT  106   35                                                            
CONECT  107   35                                                            
CONECT  108   36                                                            
CONECT  109   36                                                            
CONECT  110   36                                                            
CONECT  111   40                                                            
CONECT  112   41                                                            
CONECT  113   41                                                            
CONECT  114   41                                                            
CONECT  115   43                                                            
CONECT  116   43                                                            
CONECT  117   43                                                            
CONECT  118   46                                                            
CONECT  119   47                                                            
CONECT  120   47                                                            
CONECT  121   48                                                            
CONECT  122   48                                                            
CONECT  123   49                                                            
CONECT  124   49                                                            
CONECT  125   50                                                            
CONECT  126   50                                                            
CONECT  127   51                                                            
CONECT  128   51                                                            
CONECT  129   51                                                            
CONECT  130   55                                                            
CONECT  131   56                                                            
CONECT  132   56                                                            
CONECT  133   56                                                            
CONECT  134   58                                                            
CONECT  135   58                                                            
CONECT  136   58                                                            
MASTER        0    0    0    0    0    0    0    0  136    0  272    0
END
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3D PDB for NP0039164 (verticilide)

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SMILES for NP0039164 (verticilide)
[H]C([H])([H])N1C(=O)[C@]([H])(OC(=O)[C@@]([H])(N(C(=O)[C@]([H])(OC(=O)[C@@]([H])(N(C(=O)[C@]([H])(OC(=O)[C@@]([H])(N(C(=O)[C@]([H])(OC(=O)[C@]1([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]
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INCHI for NP0039164 (verticilide)
InChI=1S/C44H76N4O12/c1-13-17-21-25-33-37(49)45(9)30(6)42(54)58-35(27-23-19-15-3)39(51)47(11)32(8)44(56)60-36(28-24-20-16-4)40(52)48(12)31(7)43(55)59-34(26-22-18-14-2)38(50)46(10)29(5)41(53)57-33/h29-36H,13-28H2,1-12H3/t29-,30-,31-,32-,33+,34+,35+,36+/m0/s1
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View in JSmol
SynonymsNot Available
Chemical FormulaC44H76N4O12
Average Mass853.1080 Da
Monoisotopic Mass852.54597 Da
IUPAC Name(3S,6R,9S,12R,15S,18R,21S,24R)-3,4,9,10,15,16,21,22-octamethyl-6,12,18,24-tetrapentyl-1,7,13,19-tetraoxa-4,10,16,22-tetraazacyclotetracosan-2,5,8,11,14,17,20,23-octone
Traditional Name(3S,6R,9S,12R,15S,18R,21S,24R)-3,4,9,10,15,16,21,22-octamethyl-6,12,18,24-tetrapentyl-1,7,13,19-tetraoxa-4,10,16,22-tetraazacyclotetracosan-2,5,8,11,14,17,20,23-octone
CAS Registry NumberNot Available
SMILES
[H]C([H])([H])N1C(=O)[C@]([H])(OC(=O)[C@@]([H])(N(C(=O)[C@]([H])(OC(=O)[C@@]([H])(N(C(=O)[C@]([H])(OC(=O)[C@@]([H])(N(C(=O)[C@]([H])(OC(=O)[C@]1([H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]
InChI Identifier
InChI=1S/C44H76N4O12/c1-13-17-21-25-33-37(49)45(9)30(6)42(54)58-35(27-23-19-15-3)39(51)47(11)32(8)44(56)60-36(28-24-20-16-4)40(52)48(12)31(7)43(55)59-34(26-22-18-14-2)38(50)46(10)29(5)41(53)57-33/h29-36H,13-28H2,1-12H3/t29-,30-,31-,32-,33+,34+,35+,36+/m0/s1
InChI KeyCMEGQABRBDDBTQ-NQRIZWSQSA-N
Experimental Spectra
Spectrum TypeDescriptionDepositor EmailDepositor OrganizationDepositorDeposition DateView
1D NMR13C NMR Spectrum (1D, 600 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 600 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 100 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 100 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 200 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 200 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 300 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 300 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 400 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 400 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 500 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 500 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 700 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 700 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 800 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 800 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 900 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 900 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR13C NMR Spectrum (1D, 1000 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
1D NMR1H NMR Spectrum (1D, 1000 MHz, CDCl3, simulated)Wishart LabWishart LabDavid Wishart2021-06-20View Spectrum
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of Origin
Species NameSourceReference
Verticillium sp. FKI-1033JEOL database
    • Shiomi, K., et al, J. Antibiotics 63, 77 (2010)
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
logP5.05ALOGPS
logP6.94ChemAxon
logS-5.6ALOGPS
pKa (Strongest Acidic)18.97ChemAxon
pKa (Strongest Basic)-5.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area186.44 ŲChemAxon
Rotatable Bond Count16ChemAxon
Refractivity223.47 m³·mol⁻¹ChemAxon
Polarizability93.92 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
HMDB IDNot Available
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FoodDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID13081385  
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound15605916  
PDB IDNot Available
ChEBI IDNot Available
Good Scents IDNot Available
References
General References
  1. Ohshiro T, Matsuda D, Kazuhiro T, Uchida R, Nonaka K, Masuma R, Tomoda H: New verticilides, inhibitors of acyl-CoA:cholesterol acyltransferase, produced by Verticillium sp. FKI-2679. J Antibiot (Tokyo). 2012 May;65(5):255-62. doi: 10.1038/ja.2012.12. Epub 2012 Mar 14. [PubMed:22415459  ] 
  2. Batiste SM, Blackwell DJ, Kim K, Kryshtal DO, Gomez-Hurtado N, Rebbeck RT, Cornea RL, Johnston JN, Knollmann BC: Unnatural verticilide enantiomer inhibits type 2 ryanodine receptor-mediated calcium leak and is antiarrhythmic. Proc Natl Acad Sci U S A. 2019 Mar 12;116(11):4810-4815. doi: 10.1073/pnas.1816685116. Epub 2019 Feb 21. [PubMed:30792355  ] 
  3. D'Amato A, Della Sala G, Izzo I, Costabile C, Masuda Y, De Riccardis F: Cyclic Octamer Peptoids: Simplified Isosters of Bioactive Fungal Cyclodepsipeptides. Molecules. 2018 Jul 19;23(7). pii: molecules23071779. doi: 10.3390/molecules23071779. [PubMed:30029532  ] 
  4. Luttenberg S, Sondermann F, Scherkenbeck J: Anthelmintic PF1022A: stepwise solid-phase synthesis of a cyclodepsipeptide containing N-methyl amino acids. Tetrahedron. 2012 Feb 25;68(8):2068-2073. doi: 10.1016/j.tet.2011.12.026. Epub 2011 Dec 16. [PubMed:32287426  ] 
  5. Shiomi K, Matsui R, Kakei A, Yamaguchi Y, Masuma R, Hatano H, Arai N, Isozaki M, Tanaka H, Kobayashi S, Turberg A, Omura S: Verticilide, a new ryanodine-binding inhibitor, produced by Verticillium sp. FKI-1033. J Antibiot (Tokyo). 2010 Feb;63(2):77-82. doi: 10.1038/ja.2009.126. Epub 2010 Jan 8. [PubMed:20057513  ] 
  6. Shiomi, K., et al. (2010). Shiomi, K., et al, J. Antibiotics 63, 77 (2010). J. Antibiotics.