NP-MRD: Showing NP-Card for Planktocyclin (NP0007355)

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Record Information

Version

2.0

Created at

2020-12-09 04:10:46 UTC

Updated at

2021-07-15 16:57:21 UTC

NP-MRD ID

NP0007355

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Planktocyclin

Provided By

NPAtlas

Description

Planktocyclin is found in Planktothrix rubescens. Planktocyclin was first documented in 2007 (PMID: 17935298). Based on a literature review very few articles have been published on PLANKTOCYCLIN.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119513D          

116118  0  0  0  0            999 V2000
   -4.6779    2.6086   -2.5467 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4843    3.9638   -2.3212 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4416    3.5976   -0.8808 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5762    2.4034   -1.1120 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7377    2.1075    0.0757 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4142    1.7995    1.3043 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7581    1.7136    1.6384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1906    2.5726    2.5025 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7839    0.7634    1.1424 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.1322    1.4999    1.1810 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.5238    1.9625    2.5416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2328    0.6757    0.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8455   -0.4351    1.9412 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7141   -1.7787    1.5749 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6897   -2.5790    1.9087 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1535    0.6070    1.5810 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3418    0.9393    1.9617 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

116118  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652307012119513D          

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M  END
> <DATABASE_ID>
NP0007355

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N1C(=O)[C@@]2([H])N(C(=O)[C@@]([H])(N([H])C(=O)C([H])([H])N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C1([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])SC([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])([H])C2([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C39H60N8O8S/c1-22(2)18-27-36(52)46-32(23(3)4)38(54)43-26(15-17-56-7)35(51)44-28(19-25-12-9-8-10-13-25)34(50)40-21-31(49)45-33(24(5)6)39(55)47-16-11-14-29(47)37(53)41-20-30(48)42-27/h8-10,12-13,22-24,26-29,32-33H,11,14-21H2,1-7H3,(H,40,50)(H,41,53)(H,42,48)(H,43,54)(H,44,51)(H,45,49)(H,46,52)/t26-,27-,28-,29-,32-,33-/m0/s1

> <INCHI_KEY>
ZMRRRONVXWEVSB-ODNAPOIPSA-N

> <FORMULA>
C39H60N8O8S

> <MOLECULAR_WEIGHT>
801.02

> <EXACT_MASS>
800.425482098

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
116

> <JCHEM_AVERAGE_POLARIZABILITY>
85.22747958364067

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(6S,9S,12S,15S,21S,26aS)-15-benzyl-6-(2-methylpropyl)-12-[2-(methylsulfanyl)ethyl]-9,21-bis(propan-2-yl)-hexacosahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-1,4,7,10,13,16,19,22-octone

> <ALOGPS_LOGP>
1.55

> <JCHEM_LOGP>
0.17984045933333456

> <ALOGPS_LOGS>
-4.44

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.997503754324454

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.588207055887136

> <JCHEM_PKA_STRONGEST_BASIC>
-2.978579457634384

> <JCHEM_POLAR_SURFACE_AREA>
224.01

> <JCHEM_REFRACTIVITY>
210.45300000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.94e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6S,9S,12S,15S,21S,26aS)-15-benzyl-9,21-diisopropyl-6-(2-methylpropyl)-12-[2-(methylsulfanyl)ethyl]-octadecahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-1,4,7,10,13,16,19,22-octone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

116118  0  0  0  0  0  0  0  0999 V2000
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    1.9851    6.3216   -3.6444 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7942    5.0275   -3.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2999    3.6079   -0.4750 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6518   -2.1032    1.3323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1711   -1.1333   -0.6906 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5104   -2.7244   -0.9722 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0646   -2.2007   -2.5671 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4176   -2.0846   -2.4096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7011   -0.7093   -1.5832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4123   -1.9928   -0.5752 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6093   -4.3479   -1.1318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0115   -4.2224   -2.8007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8052   -4.5115   -1.5139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5929   -4.3609    1.0529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1379   -5.4295    0.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0215   -3.6928    0.5580 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5601   -5.1906    2.9597 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9405   -3.1648    0.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9572   -5.5084   -0.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9558   -4.1684   -1.6531 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8488   -6.4509    0.1288 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6255   -5.8059   -1.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7627   -4.2187   -0.2301 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2968   -5.1362    1.1982 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0804   -2.0174    3.2972 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7367   -2.1922    2.4470 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6548   -0.8046    4.4651 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0373    0.5865    3.5032 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9393   -0.7421    3.9855 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9641    0.6315    1.4419 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6550   -0.5574    1.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1247   -0.8010    0.2787 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2251    0.3013    3.4647 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9439    0.6383   -0.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6971    0.9147   -0.4334 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4272    3.0350    0.8522 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2691    1.7133   -0.6521 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7396    2.4995   -2.9461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4647    2.2226   -2.6915 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9532    4.1444   -2.5960 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3281    6.4497   -3.3472 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4324    7.8921   -4.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1432    6.9450   -3.9447 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7679    4.6356   -3.1898 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3434    4.6115   -0.8401 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  7  9  1  0
  9 10  1  0
 10 11  1  0
 10 12  1  0
  9 13  1  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
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 17 18  1  0
 18 19  1  0
 18 20  1  0
 16 21  1  0
 21 22  1  0
 22 23  2  0
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 31 32  1  0
 32 33  1  0
 33 34  2  0
 33 35  1  0
 35 36  1  0
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 46 47  1  0
 47 48  1  0
 48 49  2  0
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 51 52  1  0
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 46 54  1  0
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 55 56  2  0
 55  5  1  0
 32 28  1  0
 53 48  1  0
  1 57  1  0
  1 58  1  0
  1 59  1  0
  3 60  1  0
  3 61  1  0
  4 62  1  0
  4 63  1  0
  5 64  1  6
  6 65  1  0
  9 66  1  6
 10 67  1  6
 11 68  1  0
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 11 70  1  0
 12 71  1  0
 12 72  1  0
 12 73  1  0
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 16 75  1  1
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 30 93  1  0
 31 94  1  0
 31 95  1  0
 35 96  1  1
 36 97  1  1
 37 98  1  0
 37 99  1  0
 37100  1  0
 38101  1  0
 38102  1  0
 38103  1  0
 39104  1  0
 42105  1  0
 42106  1  0
 43107  1  0
 46108  1  6
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 47110  1  0
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 50112  1  0
 51113  1  0
 52114  1  0
 53115  1  0
 54116  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0      -4.678   2.609  -2.547  0.00  0.00           C+0
HETATM    2  S   UNK     0      -3.484   3.964  -2.321  0.00  0.00           S+0
HETATM    3  C   UNK     0      -2.442   3.598  -0.881  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.576   2.403  -1.112  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.738   2.107   0.076  0.00  0.00           C+0
HETATM    6  N   UNK     0      -1.414   1.800   1.304  0.00  0.00           N+0
HETATM    7  C   UNK     0      -2.758   1.714   1.638  0.00  0.00           C+0
HETATM    8  O   UNK     0      -3.191   2.573   2.502  0.00  0.00           O+0
HETATM    9  C   UNK     0      -3.784   0.763   1.142  0.00  0.00           C+0
HETATM   10  C   UNK     0      -5.132   1.500   1.181  0.00  0.00           C+0
HETATM   11  C   UNK     0      -5.524   1.962   2.542  0.00  0.00           C+0
HETATM   12  C   UNK     0      -6.233   0.676   0.534  0.00  0.00           C+0
HETATM   13  N   UNK     0      -3.845  -0.435   1.941  0.00  0.00           N+0
HETATM   14  C   UNK     0      -3.714  -1.779   1.575  0.00  0.00           C+0
HETATM   15  O   UNK     0      -4.690  -2.579   1.909  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.630  -2.470   0.859  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.456  -2.214  -0.577  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.499  -2.508  -1.557  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.811  -1.831  -1.476  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.757  -3.997  -1.750  0.00  0.00           C+0
HETATM   21  N   UNK     0      -2.662  -3.911   1.173  0.00  0.00           N+0
HETATM   22  C   UNK     0      -1.591  -4.697   1.605  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.744  -5.513   2.587  0.00  0.00           O+0
HETATM   24  C   UNK     0      -0.224  -4.678   1.004  0.00  0.00           C+0
HETATM   25  N   UNK     0       0.812  -4.944   1.987  0.00  0.00           N+0
HETATM   26  C   UNK     0       2.163  -4.851   1.561  0.00  0.00           C+0
HETATM   27  O   UNK     0       3.032  -5.594   2.121  0.00  0.00           O+0
HETATM   28  C   UNK     0       2.642  -3.943   0.502  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.788  -4.825  -0.758  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.062  -5.531  -0.473  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.873  -4.598   0.327  0.00  0.00           C+0
HETATM   32  N   UNK     0       4.007  -3.474   0.715  0.00  0.00           N+0
HETATM   33  C   UNK     0       4.359  -2.200   1.179  0.00  0.00           C+0
HETATM   34  O   UNK     0       5.285  -1.599   0.512  0.00  0.00           O+0
HETATM   35  C   UNK     0       3.818  -1.461   2.322  0.00  0.00           C+0
HETATM   36  C   UNK     0       2.339  -1.294   2.391  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.963  -0.500   3.667  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.772  -0.453   1.264  0.00  0.00           C+0
HETATM   39  N   UNK     0       4.401  -0.145   2.493  0.00  0.00           N+0
HETATM   40  C   UNK     0       5.154   0.607   1.581  0.00  0.00           C+0
HETATM   41  O   UNK     0       6.342   0.939   1.962  0.00  0.00           O+0
HETATM   42  C   UNK     0       4.798   1.087   0.241  0.00  0.00           C+0
HETATM   43  N   UNK     0       4.662   2.537   0.319  0.00  0.00           N+0
HETATM   44  C   UNK     0       3.639   3.301  -0.234  0.00  0.00           C+0
HETATM   45  O   UNK     0       3.713   4.577  -0.191  0.00  0.00           O+0
HETATM   46  C   UNK     0       2.404   2.770  -0.902  0.00  0.00           C+0
HETATM   47  C   UNK     0       2.638   2.888  -2.397  0.00  0.00           C+0
HETATM   48  C   UNK     0       2.866   4.269  -2.850  0.00  0.00           C+0
HETATM   49  C   UNK     0       4.138   4.783  -2.898  0.00  0.00           C+0
HETATM   50  C   UNK     0       4.312   6.080  -3.325  0.00  0.00           C+0
HETATM   51  C   UNK     0       3.254   6.873  -3.705  0.00  0.00           C+0
HETATM   52  C   UNK     0       1.985   6.322  -3.644  0.00  0.00           C+0
HETATM   53  C   UNK     0       1.794   5.027  -3.219  0.00  0.00           C+0
HETATM   54  N   UNK     0       1.300   3.608  -0.475  0.00  0.00           N+0
HETATM   55  C   UNK     0       0.222   3.244   0.350  0.00  0.00           C+0
HETATM   56  O   UNK     0       0.005   3.889   1.404  0.00  0.00           O+0
HETATM   57  H   UNK     0      -4.139   1.664  -2.278  0.00  0.00           H+0
HETATM   58  H   UNK     0      -5.057   2.593  -3.588  0.00  0.00           H+0
HETATM   59  H   UNK     0      -5.502   2.741  -1.794  0.00  0.00           H+0
HETATM   60  H   UNK     0      -1.742   4.477  -0.798  0.00  0.00           H+0
HETATM   61  H   UNK     0      -3.054   3.546   0.007  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.855   2.600  -1.957  0.00  0.00           H+0
HETATM   63  H   UNK     0      -2.108   1.495  -1.440  0.00  0.00           H+0
HETATM   64  H   UNK     0      -0.123   1.194  -0.190  0.00  0.00           H+0
HETATM   65  H   UNK     0      -0.758   1.595   2.161  0.00  0.00           H+0
HETATM   66  H   UNK     0      -3.607   0.580   0.084  0.00  0.00           H+0
HETATM   67  H   UNK     0      -5.012   2.386   0.533  0.00  0.00           H+0
HETATM   68  H   UNK     0      -5.011   1.467   3.382  0.00  0.00           H+0
HETATM   69  H   UNK     0      -5.443   3.082   2.676  0.00  0.00           H+0
HETATM   70  H   UNK     0      -6.644   1.798   2.651  0.00  0.00           H+0
HETATM   71  H   UNK     0      -6.289  -0.347   0.916  0.00  0.00           H+0
HETATM   72  H   UNK     0      -6.199   0.804  -0.544  0.00  0.00           H+0
HETATM   73  H   UNK     0      -7.197   1.163   0.873  0.00  0.00           H+0
HETATM   74  H   UNK     0      -4.033  -0.237   2.980  0.00  0.00           H+0
HETATM   75  H   UNK     0      -1.652  -2.103   1.332  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.171  -1.133  -0.691  0.00  0.00           H+0
HETATM   77  H   UNK     0      -1.510  -2.724  -0.972  0.00  0.00           H+0
HETATM   78  H   UNK     0      -3.065  -2.201  -2.567  0.00  0.00           H+0
HETATM   79  H   UNK     0      -5.418  -2.085  -2.410  0.00  0.00           H+0
HETATM   80  H   UNK     0      -4.701  -0.709  -1.583  0.00  0.00           H+0
HETATM   81  H   UNK     0      -5.412  -1.993  -0.575  0.00  0.00           H+0
HETATM   82  H   UNK     0      -4.609  -4.348  -1.132  0.00  0.00           H+0
HETATM   83  H   UNK     0      -4.011  -4.222  -2.801  0.00  0.00           H+0
HETATM   84  H   UNK     0      -2.805  -4.511  -1.514  0.00  0.00           H+0
HETATM   85  H   UNK     0      -3.593  -4.361   1.053  0.00  0.00           H+0
HETATM   86  H   UNK     0      -0.138  -5.430   0.188  0.00  0.00           H+0
HETATM   87  H   UNK     0       0.022  -3.693   0.558  0.00  0.00           H+0
HETATM   88  H   UNK     0       0.560  -5.191   2.960  0.00  0.00           H+0
HETATM   89  H   UNK     0       1.940  -3.165   0.214  0.00  0.00           H+0
HETATM   90  H   UNK     0       1.957  -5.508  -0.894  0.00  0.00           H+0
HETATM   91  H   UNK     0       2.956  -4.168  -1.653  0.00  0.00           H+0
HETATM   92  H   UNK     0       3.849  -6.451   0.129  0.00  0.00           H+0
HETATM   93  H   UNK     0       4.625  -5.806  -1.405  0.00  0.00           H+0
HETATM   94  H   UNK     0       5.763  -4.219  -0.230  0.00  0.00           H+0
HETATM   95  H   UNK     0       5.297  -5.136   1.198  0.00  0.00           H+0
HETATM   96  H   UNK     0       4.080  -2.017   3.297  0.00  0.00           H+0
HETATM   97  H   UNK     0       1.737  -2.192   2.447  0.00  0.00           H+0
HETATM   98  H   UNK     0       2.655  -0.805   4.465  0.00  0.00           H+0
HETATM   99  H   UNK     0       2.037   0.587   3.503  0.00  0.00           H+0
HETATM  100  H   UNK     0       0.939  -0.742   3.986  0.00  0.00           H+0
HETATM  101  H   UNK     0       1.964   0.632   1.442  0.00  0.00           H+0
HETATM  102  H   UNK     0       0.655  -0.557   1.242  0.00  0.00           H+0
HETATM  103  H   UNK     0       2.125  -0.801   0.279  0.00  0.00           H+0
HETATM  104  H   UNK     0       4.225   0.301   3.465  0.00  0.00           H+0
HETATM  105  H   UNK     0       3.944   0.638  -0.244  0.00  0.00           H+0
HETATM  106  H   UNK     0       5.697   0.915  -0.433  0.00  0.00           H+0
HETATM  107  H   UNK     0       5.427   3.035   0.852  0.00  0.00           H+0
HETATM  108  H   UNK     0       2.269   1.713  -0.652  0.00  0.00           H+0
HETATM  109  H   UNK     0       1.740   2.499  -2.946  0.00  0.00           H+0
HETATM  110  H   UNK     0       3.465   2.223  -2.692  0.00  0.00           H+0
HETATM  111  H   UNK     0       4.953   4.144  -2.596  0.00  0.00           H+0
HETATM  112  H   UNK     0       5.328   6.450  -3.347  0.00  0.00           H+0
HETATM  113  H   UNK     0       3.432   7.892  -4.036  0.00  0.00           H+0
HETATM  114  H   UNK     0       1.143   6.945  -3.945  0.00  0.00           H+0
HETATM  115  H   UNK     0       0.768   4.636  -3.190  0.00  0.00           H+0
HETATM  116  H   UNK     0       1.343   4.612  -0.840  0.00  0.00           H+0
CONECT    1    2   57   58   59                                             
CONECT    2    1    3                                                       
CONECT    3    2    4   60   61                                             
CONECT    4    3    5   62   63                                             
CONECT    5    4    6   55   64                                             
CONECT    6    5    7   65                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   13   66                                             
CONECT   10    9   11   12   67                                             
CONECT   11   10   68   69   70                                             
CONECT   12   10   71   72   73                                             
CONECT   13    9   14   74                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   21   75                                             
CONECT   17   16   18   76   77                                             
CONECT   18   17   19   20   78                                             
CONECT   19   18   79   80   81                                             
CONECT   20   18   82   83   84                                             
CONECT   21   16   22   85                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   86   87                                             
CONECT   25   24   26   88                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   32   89                                             
CONECT   29   28   30   90   91                                             
CONECT   30   29   31   92   93                                             
CONECT   31   30   32   94   95                                             
CONECT   32   31   33   28                                                  
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   39   96                                             
CONECT   36   35   37   38   97                                             
CONECT   37   36   98   99  100                                             
CONECT   38   36  101  102  103                                             
CONECT   39   35   40  104                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43  105  106                                             
CONECT   43   42   44  107                                                  
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   54  108                                             
CONECT   47   46   48  109  110                                             
CONECT   48   47   49   53                                                  
CONECT   49   48   50  111                                                  
CONECT   50   49   51  112                                                  
CONECT   51   50   52  113                                                  
CONECT   52   51   53  114                                                  
CONECT   53   52   48  115                                                  
CONECT   54   46   55  116                                                  
CONECT   55   54   56    5                                                  
CONECT   56   55                                                            
CONECT   57    1                                                            
CONECT   58    1                                                            
CONECT   59    1                                                            
CONECT   60    3                                                            
CONECT   61    3                                                            
CONECT   62    4                                                            
CONECT   63    4                                                            
CONECT   64    5                                                            
CONECT   65    6                                                            
CONECT   66    9                                                            
CONECT   67   10                                                            
CONECT   68   11                                                            
CONECT   69   11                                                            
CONECT   70   11                                                            
CONECT   71   12                                                            
CONECT   72   12                                                            
CONECT   73   12                                                            
CONECT   74   13                                                            
CONECT   75   16                                                            
CONECT   76   17                                                            
CONECT   77   17                                                            
CONECT   78   18                                                            
CONECT   79   19                                                            
CONECT   80   19                                                            
CONECT   81   19                                                            
CONECT   82   20                                                            
CONECT   83   20                                                            
CONECT   84   20                                                            
CONECT   85   21                                                            
CONECT   86   24                                                            
CONECT   87   24                                                            
CONECT   88   25                                                            
CONECT   89   28                                                            
CONECT   90   29                                                            
CONECT   91   29                                                            
CONECT   92   30                                                            
CONECT   93   30                                                            
CONECT   94   31                                                            
CONECT   95   31                                                            
CONECT   96   35                                                            
CONECT   97   36                                                            
CONECT   98   37                                                            
CONECT   99   37                                                            
CONECT  100   37                                                            
CONECT  101   38                                                            
CONECT  102   38                                                            
CONECT  103   38                                                            
CONECT  104   39                                                            
CONECT  105   42                                                            
CONECT  106   42                                                            
CONECT  107   43                                                            
CONECT  108   46                                                            
CONECT  109   47                                                            
CONECT  110   47                                                            
CONECT  111   49                                                            
CONECT  112   50                                                            
CONECT  113   51                                                            
CONECT  114   52                                                            
CONECT  115   53                                                            
CONECT  116   54                                                            
MASTER        0    0    0    0    0    0    0    0  116    0  236    0
END

RDKit          3D

116118  0  0  0  0  0  0  0  0999 V2000
   -4.6779    2.6086   -2.5467 C   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

Value	Source
(6S,9S,12S,15S,21S,26AS)-15-benzyl-1,4,7,10,13,16,19-heptahydroxy-6-(2-methylpropyl)-12-[2-(methylsulphanyl)ethyl]-9,21-bis(propan-2-yl)-3H,6H,9H,12H,15H,18H,21H,22H,24H,25H,26H,26ah-pyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-22-one	Generator

Chemical Formula

C₃₉H₆₀N₈O₈S

Average Mass

801.0200 Da

Monoisotopic Mass

800.42548 Da

IUPAC Name

(6S,9S,12S,15S,21S,26aS)-15-benzyl-6-(2-methylpropyl)-12-[2-(methylsulfanyl)ethyl]-9,21-bis(propan-2-yl)-hexacosahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-1,4,7,10,13,16,19,22-octone

Traditional Name

(6S,9S,12S,15S,21S,26aS)-15-benzyl-9,21-diisopropyl-6-(2-methylpropyl)-12-[2-(methylsulfanyl)ethyl]-octadecahydropyrrolo[1,2-a]1,4,7,10,13,16,19,22-octaazacyclotetracosan-1,4,7,10,13,16,19,22-octone

CAS Registry Number

Not Available

SMILES

CSCC[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)CNC(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC2=CC=CC=C2)NC1=O)C(C)C)C(C)C

InChI Identifier

InChI=1S/C39H60N8O8S/c1-22(2)18-27-36(52)46-32(23(3)4)38(54)43-26(15-17-56-7)35(51)44-28(19-25-12-9-8-10-13-25)34(50)40-21-31(49)45-33(24(5)6)39(55)47-16-11-14-29(47)37(53)41-20-30(48)42-27/h8-10,12-13,22-24,26-29,32-33H,11,14-21H2,1-7H3,(H,40,50)(H,41,53)(H,42,48)(H,43,54)(H,44,51)(H,45,49)(H,46,52)/t26-,27-,28-,29-,32-,33-/m0/s1

InChI Key

ZMRRRONVXWEVSB-ODNAPOIPSA-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, 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	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, 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, 201 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
Planktothrix rubescens	NPAtlas	17935298

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	1.55	ALOGPS
logP	0.18	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	11.59	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	224.01 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	210.45 m³·mol⁻¹	ChemAxon
Polarizability	85.23 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

NPA013218

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00040038

Chemspider ID

23310478

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

23655167

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Baumann HI, Keller S, Wolter FE, Nicholson GJ, Jung G, Sussmuth RD, Juttner F: Planktocyclin, a cyclooctapeptide protease inhibitor produced by the freshwater cyanobacterium Planktothrix rubescens. J Nat Prod. 2007 Oct;70(10):1611-5. doi: 10.1021/np0700873. Epub 2007 Oct 13. [PubMed:17935298 ]

Showing NP-Card for Planktocyclin (NP0007355)

MOL for NP0007355 (Planktocyclin)

3D MOL for NP0007355 (Planktocyclin)

3D SDF for NP0007355 (Planktocyclin)

3D-SDF for NP0007355 (Planktocyclin)

PDB for NP0007355 (Planktocyclin)

3D PDB for NP0007355 (Planktocyclin)

SMILES for NP0007355 (Planktocyclin)

INCHI for NP0007355 (Planktocyclin)

Structure for NP0007355 (Planktocyclin)

3D Structure for NP0007355 (Planktocyclin)