NP-MRD: Showing NP-Card for Microviridin B (NP0070118)

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Record Information

Version

2.0

Created at

2022-04-28 15:23:21 UTC

Updated at

2022-04-28 15:23:22 UTC

NP-MRD ID

NP0070118

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Microviridin B

Description

(2S)-2-({[(1S,4S,10S,13S,19S,22S,25S,29R,30S,33S,44S)-33-[(2S)-butan-2-yl]-30-{[(2S,3R)-1,3-dihydroxy-2-[(1-hydroxy-2-{[(2S)-1-hydroxy-2-[(1-hydroxyethylidene)amino]-3-phenylpropylidene]amino}ethylidene)amino]butylidene]amino}-2,11,21,24,31,34,41,46,48-nonahydroxy-4-[(4-hydroxyphenyl)methyl]-22-[(1H-indol-3-yl)methyl]-29-methyl-5,16,27-trioxo-15,28-dioxa-3,6,12,20,23,32,35,40,45,47-decaazatetracyclo[17.16.11.2¹³,²⁵.0⁶,¹⁰]Octatetraconta-2,11,20,23,31,34,40,45,47-nonaen-44-yl](hydroxy)methylidene}amino)-3-(4-hydroxyphenyl)propanoic acid belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond. Microviridin B is found in Microcystis aeruginosa NIES-298. Based on a literature review very few articles have been published on (2S)-2-({[(1S,4S,10S,13S,19S,22S,25S,29R,30S,33S,44S)-33-[(2S)-butan-2-yl]-30-{[(2S,3R)-1,3-dihydroxy-2-[(1-hydroxy-2-{[(2S)-1-hydroxy-2-[(1-hydroxyethylidene)amino]-3-phenylpropylidene]amino}ethylidene)amino]butylidene]amino}-2,11,21,24,31,34,41,46,48-nonahydroxy-4-[(4-hydroxyphenyl)methyl]-22-[(1H-indol-3-yl)methyl]-29-methyl-5,16,27-trioxo-15,28-dioxa-3,6,12,20,23,32,35,40,45,47-decaazatetracyclo[17.16.11.2¹³,²⁵.0⁶,¹⁰]Octatetraconta-2,11,20,23,31,34,40,45,47-nonaen-44-yl](hydroxy)methylidene}amino)-3-(4-hydroxyphenyl)propanoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282217232D          

124132  0  0  1  0            999 V2000
    2.5696   -2.0037    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2554   -2.8071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8461   -1.8884    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5652   -1.2876    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9520   -0.5378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3267   -0.4213    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    5.5628    0.3101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4687    0.2747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2744    1.0880    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  1  0  0  0
  2  3  1  0  0  0  0
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M  END

     RDKit          3D

230238  0  0  0  0  0  0  0  0999 V2000
   -4.0118    6.6898   -0.7316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4362    5.5352    0.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5527    4.3063   -0.7168 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0356    4.1065   -1.0209 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652304282217232D          

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   12.1761    3.5886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0692    2.7706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3074    2.4541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5109    1.2948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   11.3244   -0.0199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.0323    1.2200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8477   -1.9689    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0134   -2.3250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4756   -3.0239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1135   -1.4493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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121124  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0070118

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC2=CC=CC=C2)NC(C)=O)[C@@H](C)O)[C@@H](C)OC(=O)C[C@@H]2NC(=O)[C@@H]3COC(=O)CC[C@H](NC(=O)[C@H](CC4=CNC5=CC=CC=C45)NC2=O)C(=O)N[C@@H](CCC(=O)NCCCC[C@H](NC1=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N1CCC[C@H]1C(=O)N3)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C84H106N16O24/c1-6-43(2)69-80(117)91-55-19-12-13-33-85-65(105)31-29-56(75(112)95-62(84(121)122)37-49-23-27-52(104)28-24-49)89-74(111)57-30-32-67(107)123-42-63(96-79(116)64-20-14-34-100(64)83(120)61(94-73(55)110)36-48-21-25-51(103)26-22-48)78(115)93-60(77(114)92-59(76(113)90-57)38-50-40-86-54-18-11-10-17-53(50)54)39-68(108)124-45(4)71(82(119)98-69)99-81(118)70(44(3)101)97-66(106)41-87-72(109)58(88-46(5)102)35-47-15-8-7-9-16-47/h7-11,15-18,21-28,40,43-45,55-64,69-71,86,101,103-104H,6,12-14,19-20,29-39,41-42H2,1-5H3,(H,85,105)(H,87,109)(H,88,102)(H,89,111)(H,90,113)(H,91,117)(H,92,114)(H,93,115)(H,94,110)(H,95,112)(H,96,116)(H,97,106)(H,98,119)(H,99,118)(H,121,122)/t43-,44+,45+,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,69-,70-,71-/m0/s1

> <INCHI_KEY>
PIMZUOYZYRWJPV-HJLQLVJMSA-N

> <FORMULA>
C84H106N16O24

> <MOLECULAR_WEIGHT>
1723.86

> <EXACT_MASS>
1722.756588357

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_ATOM_COUNT>
230

> <JCHEM_AVERAGE_POLARIZABILITY>
174.1592433716612

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
19

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-{[(1S,4S,10S,13S,19S,22S,25S,29R,30S,33S,44S)-33-[(2S)-butan-2-yl]-30-[(2S,3R)-2-{2-[(2S)-2-acetamido-3-phenylpropanamido]acetamido}-3-hydroxybutanamido]-4-[(4-hydroxyphenyl)methyl]-22-[(1H-indol-3-yl)methyl]-29-methyl-2,5,11,16,21,24,27,31,34,41,46,48-dodecaoxo-15,28-dioxa-3,6,12,20,23,32,35,40,45,47-decaazatetracyclo[17.16.11.2^{13,25}.0^{6,10}]octatetracontan-44-yl]formamido}-3-(4-hydroxyphenyl)propanoic acid

> <ALOGPS_LOGP>
1.37

> <JCHEM_LOGP>
-2.9981689273333325

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
9

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.170174348192472

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.556266238775202

> <JCHEM_PKA_STRONGEST_BASIC>
-5.958331588857452

> <JCHEM_POLAR_SURFACE_AREA>
594.09

> <JCHEM_REFRACTIVITY>
433.3362000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.44e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[(1S,4S,10S,13S,19S,22S,25S,29R,30S,33S,44S)-33-[(2S)-butan-2-yl]-30-[(2S,3R)-2-{2-[(2S)-2-acetamido-3-phenylpropanamido]acetamido}-3-hydroxybutanamido]-4-[(4-hydroxyphenyl)methyl]-22-(1H-indol-3-ylmethyl)-29-methyl-2,5,11,16,21,24,27,31,34,41,46,48-dodecaoxo-15,28-dioxa-3,6,12,20,23,32,35,40,45,47-decaazatetracyclo[17.16.11.2^{13,25}.0^{6,10}]octatetracontan-44-yl]formamido}-3-(4-hydroxyphenyl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       4.797  -3.740   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0       4.210  -5.240   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       2.693  -4.905   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0       1.653  -6.221   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       3.446  -3.525   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       4.788  -2.404   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       5.510  -1.004   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       4.681   0.167   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       6.718  -0.061   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.076  -0.787   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       9.614  -0.749   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      10.384   0.579   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      12.075   0.513   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       9.845   2.031   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.321   3.482   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.771   3.220   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       7.100   1.643   0.000  0.00  0.00           O+0
HETATM   18  N   UNK     0       6.276   3.014   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       5.786   4.706   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.641   6.007   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.756   7.220   0.000  0.00  0.00           O+0
HETATM   22  N   UNK     0       7.739   7.117   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       8.504   8.499   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       7.334   9.566   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       7.936  11.071   0.000  0.00  0.00           O+0
HETATM   26  N   UNK     0       5.786   9.864   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0       4.334   9.241   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       3.197   8.145   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.424   6.759   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.970   5.236   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       0.234   5.939   0.000  0.00  0.00           O+0
HETATM   32  N   UNK     0       2.304   3.761   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0       1.958   2.069   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       2.172   0.503   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       3.100  -0.885   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       3.608  -2.332   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       3.433  10.686   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       3.851  12.241   0.000  0.00  0.00           O+0
HETATM   39  N   UNK     0       1.843  11.124   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0       0.661  12.188   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.631  13.372   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       1.087  14.813   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       3.150  13.123   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -0.836  12.838   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      -1.044  14.469   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      -2.484  15.017   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      -2.730  16.537   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -1.536  17.510   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -0.096  16.963   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       0.149  15.442   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -1.782  19.030   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      10.065   8.751   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      11.640   8.776   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      13.063   8.108   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      14.111   9.407   0.000  0.00  0.00           O+0
HETATM   56  O   UNK     0      13.923   6.796   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      14.118   5.228   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      13.726   3.688   0.000  0.00  0.00           C+0
HETATM   59  N   UNK     0      13.956   2.105   0.000  0.00  0.00           N+0
HETATM   60  C   UNK     0      13.758   0.524   0.000  0.00  0.00           C+0
HETATM   61  O   UNK     0      15.304  -0.025   0.000  0.00  0.00           O+0
HETATM   62  C   UNK     0      13.194  -0.963   0.000  0.00  0.00           C+0
HETATM   63  N   UNK     0      12.343  -2.246   0.000  0.00  0.00           N+0
HETATM   64  C   UNK     0      11.069  -3.312   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0      11.962  -4.708   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0       9.585  -3.919   0.000  0.00  0.00           C+0
HETATM   67  N   UNK     0       8.012  -4.240   0.000  0.00  0.00           N+0
HETATM   68  C   UNK     0       6.397  -4.161   0.000  0.00  0.00           C+0
HETATM   69  O   UNK     0       5.601  -5.623   0.000  0.00  0.00           O+0
HETATM   70  C   UNK     0      10.279  -5.537   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       8.981  -6.517   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       9.287  -8.027   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0       8.133  -9.046   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0       6.673  -8.557   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0       6.367  -7.048   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0       7.520  -6.028   0.000  0.00  0.00           C+0
HETATM   77  O   UNK     0       5.519  -9.577   0.000  0.00  0.00           O+0
HETATM   78  C   UNK     0      13.299  -3.453   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0      14.743  -2.915   0.000  0.00  0.00           C+0
HETATM   80  C   UNK     0      14.678  -1.377   0.000  0.00  0.00           C+0
HETATM   81  C   UNK     0      12.218   4.128   0.000  0.00  0.00           C+0
HETATM   82  O   UNK     0      11.971   5.742   0.000  0.00  0.00           O+0
HETATM   83  N   UNK     0      10.664   4.272   0.000  0.00  0.00           N+0
HETATM   84  C   UNK     0       4.189   5.158   0.000  0.00  0.00           C+0
HETATM   85  C   UNK     0       3.304   3.729   0.000  0.00  0.00           C+0
HETATM   86  C   UNK     0       1.764   3.709   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0       1.308   2.238   0.000  0.00  0.00           C+0
HETATM   88  N   UNK     0       2.566   1.349   0.000  0.00  0.00           N+0
HETATM   89  C   UNK     0       3.800   2.271   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0      -0.194   1.898   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0      -1.239   3.028   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0      -0.783   4.499   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0       0.719   4.839   0.000  0.00  0.00           C+0
HETATM   94  C   UNK     0       7.604  -2.269   0.000  0.00  0.00           C+0
HETATM   95  N   UNK     0       6.092   1.538   0.000  0.00  0.00           N+0
HETATM   96  C   UNK     0       7.023   2.981   0.000  0.00  0.00           C+0
HETATM   97  O   UNK     0       7.043   4.671   0.000  0.00  0.00           O+0
HETATM   98  C   UNK     0       8.814   2.449   0.000  0.00  0.00           C+0
HETATM   99  C   UNK     0       9.325   0.723   0.000  0.00  0.00           C+0
HETATM  100  C   UNK     0      10.485  -0.448   0.000  0.00  0.00           C+0
HETATM  101  O   UNK     0       7.480   0.478   0.000  0.00  0.00           O+0
HETATM  102  N   UNK     0      10.286   3.300   0.000  0.00  0.00           N+0
HETATM  103  C   UNK     0      11.698   2.818   0.000  0.00  0.00           C+0
HETATM  104  O   UNK     0      11.368   1.368   0.000  0.00  0.00           O+0
HETATM  105  C   UNK     0      13.200   3.030   0.000  0.00  0.00           C+0
HETATM  106  N   UNK     0      15.023   3.107   0.000  0.00  0.00           N+0
HETATM  107  C   UNK     0      16.698   3.537   0.000  0.00  0.00           C+0
HETATM  108  O   UNK     0      17.052   5.102   0.000  0.00  0.00           O+0
HETATM  109  C   UNK     0      18.310   3.415   0.000  0.00  0.00           C+0
HETATM  110  C   UNK     0      18.570   4.971   0.000  0.00  0.00           C+0
HETATM  111  C   UNK     0      19.884   5.517   0.000  0.00  0.00           C+0
HETATM  112  C   UNK     0      20.084   7.044   0.000  0.00  0.00           C+0
HETATM  113  C   UNK     0      21.506   7.635   0.000  0.00  0.00           C+0
HETATM  114  C   UNK     0      22.729   6.699   0.000  0.00  0.00           C+0
HETATM  115  C   UNK     0      22.529   5.172   0.000  0.00  0.00           C+0
HETATM  116  C   UNK     0      21.107   4.581   0.000  0.00  0.00           C+0
HETATM  117  N   UNK     0      19.620   2.417   0.000  0.00  0.00           N+0
HETATM  118  C   UNK     0      21.018   1.538   0.000  0.00  0.00           C+0
HETATM  119  O   UNK     0      21.139  -0.037   0.000  0.00  0.00           O+0
HETATM  120  C   UNK     0      22.460   2.277   0.000  0.00  0.00           C+0
HETATM  121  C   UNK     0       1.582  -3.675   0.000  0.00  0.00           C+0
HETATM  122  C   UNK     0       0.025  -4.340   0.000  0.00  0.00           C+0
HETATM  123  C   UNK     0      -0.888  -5.645   0.000  0.00  0.00           C+0
HETATM  124  C   UNK     0       0.212  -2.705   0.000  0.00  0.00           C+0
CONECT    1    2   36   68                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6  121                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   95                                                  
CONECT   10    9   11   94                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   83                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   84                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24   52                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   37                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35    1                                                       
CONECT   37   27   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41   44                                                  
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
CONECT   44   40   45                                                       
CONECT   45   44   46   50                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   49   51                                                  
CONECT   49   48   50                                                       
CONECT   50   49   45                                                       
CONECT   51   48                                                            
CONECT   52   23   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59   81                                                  
CONECT   59   58   60                                                       
CONECT   60   59   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60   63   80                                                  
CONECT   63   62   64   78                                                  
CONECT   64   63   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64   67   70                                                  
CONECT   67   66   68                                                       
CONECT   68   67    1   69                                                  
CONECT   69   68                                                            
CONECT   70   66   71                                                       
CONECT   71   70   72   76                                                  
CONECT   72   71   73                                                       
CONECT   73   72   74                                                       
CONECT   74   73   75   77                                                  
CONECT   75   74   76                                                       
CONECT   76   75   71                                                       
CONECT   77   74                                                            
CONECT   78   63   79                                                       
CONECT   79   78   80                                                       
CONECT   80   79   62                                                       
CONECT   81   58   82   83                                                  
CONECT   82   81                                                            
CONECT   83   81   15                                                       
CONECT   84   19   85                                                       
CONECT   85   84   86   89                                                  
CONECT   86   85   87   93                                                  
CONECT   87   86   88   90                                                  
CONECT   88   87   89                                                       
CONECT   89   88   85                                                       
CONECT   90   87   91                                                       
CONECT   91   90   92                                                       
CONECT   92   91   93                                                       
CONECT   93   92   86                                                       
CONECT   94   10                                                            
CONECT   95    9   96                                                       
CONECT   96   95   97   98                                                  
CONECT   97   96                                                            
CONECT   98   96   99  102                                                  
CONECT   99   98  100  101                                                  
CONECT  100   99                                                            
CONECT  101   99                                                            
CONECT  102   98  103                                                       
CONECT  103  102  104  105                                                  
CONECT  104  103                                                            
CONECT  105  103  106                                                       
CONECT  106  105  107                                                       
CONECT  107  106  108  109                                                  
CONECT  108  107                                                            
CONECT  109  107  110  117                                                  
CONECT  110  109  111                                                       
CONECT  111  110  112  116                                                  
CONECT  112  111  113                                                       
CONECT  113  112  114                                                       
CONECT  114  113  115                                                       
CONECT  115  114  116                                                       
CONECT  116  115  111                                                       
CONECT  117  109  118                                                       
CONECT  118  117  119  120                                                  
CONECT  119  118                                                            
CONECT  120  118                                                            
CONECT  121    5  122  124                                                  
CONECT  122  121  123                                                       
CONECT  123  122                                                            
CONECT  124  121                                                            
MASTER        0    0    0    0    0    0    0    0  124    0  264    0
END

View in JSmol

Synonyms

Value

Source

Generator

Chemical Formula

C₈₄H₁₀₆N₁₆O₂₄

Average Mass

1723.8600 Da

Monoisotopic Mass

1722.75659 Da

IUPAC Name

(2S)-2-{[(1S,4S,10S,13S,19S,22S,25S,29R,30S,33S,44S)-33-[(2S)-butan-2-yl]-30-[(2S,3R)-2-{2-[(2S)-2-acetamido-3-phenylpropanamido]acetamido}-3-hydroxybutanamido]-4-[(4-hydroxyphenyl)methyl]-22-[(1H-indol-3-yl)methyl]-29-methyl-2,5,11,16,21,24,27,31,34,41,46,48-dodecaoxo-15,28-dioxa-3,6,12,20,23,32,35,40,45,47-decaazatetracyclo[17.16.11.2^{13,25}.0^{6,10}]octatetracontan-44-yl]formamido}-3-(4-hydroxyphenyl)propanoic acid

Traditional Name

(2S)-2-{[(1S,4S,10S,13S,19S,22S,25S,29R,30S,33S,44S)-33-[(2S)-butan-2-yl]-30-[(2S,3R)-2-{2-[(2S)-2-acetamido-3-phenylpropanamido]acetamido}-3-hydroxybutanamido]-4-[(4-hydroxyphenyl)methyl]-22-(1H-indol-3-ylmethyl)-29-methyl-2,5,11,16,21,24,27,31,34,41,46,48-dodecaoxo-15,28-dioxa-3,6,12,20,23,32,35,40,45,47-decaazatetracyclo[17.16.11.2^{13,25}.0^{6,10}]octatetracontan-44-yl]formamido}-3-(4-hydroxyphenyl)propanoic acid

CAS Registry Number

Not Available

SMILES

CC[C@H](C)[C@@H]1NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@H](CC2=CC=CC=C2)NC(C)=O)[C@@H](C)O)[C@@H](C)OC(=O)C[C@@H]2NC(=O)[C@@H]3COC(=O)CC[C@H](NC(=O)[C@H](CC4=CNC5=CC=CC=C45)NC2=O)C(=O)N[C@@H](CCC(=O)NCCCC[C@H](NC1=O)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(=O)N1CCC[C@H]1C(=O)N3)C(=O)N[C@@H](CC1=CC=C(O)C=C1)C(O)=O

InChI Identifier

InChI=1S/C84H106N16O24/c1-6-43(2)69-80(117)91-55-19-12-13-33-85-65(105)31-29-56(75(112)95-62(84(121)122)37-49-23-27-52(104)28-24-49)89-74(111)57-30-32-67(107)123-42-63(96-79(116)64-20-14-34-100(64)83(120)61(94-73(55)110)36-48-21-25-51(103)26-22-48)78(115)93-60(77(114)92-59(76(113)90-57)38-50-40-86-54-18-11-10-17-53(50)54)39-68(108)124-45(4)71(82(119)98-69)99-81(118)70(44(3)101)97-66(106)41-87-72(109)58(88-46(5)102)35-47-15-8-7-9-16-47/h7-11,15-18,21-28,40,43-45,55-64,69-71,86,101,103-104H,6,12-14,19-20,29-39,41-42H2,1-5H3,(H,85,105)(H,87,109)(H,88,102)(H,89,111)(H,90,113)(H,91,117)(H,92,114)(H,93,115)(H,94,110)(H,95,112)(H,96,116)(H,97,106)(H,98,119)(H,99,118)(H,121,122)/t43-,44+,45+,55-,56-,57-,58-,59-,60-,61-,62-,63-,64-,69-,70-,71-/m0/s1

InChI Key

PIMZUOYZYRWJPV-HJLQLVJMSA-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
Microcystis aeruginosa NIES-298	-	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as hybrid peptides. Hybrid peptides are compounds containing at least two different types of amino acids (alpha, beta, gamma, delta) linked to each other through a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Hybrid peptides

Direct Parent

Hybrid peptides

Alternative Parents

Substituents

Cyclic hybrid peptide
Tyrosine or derivatives
Phenylalanine or derivatives
N-acyl-alpha amino acid or derivatives
N-acyl-alpha-amino acid
Macrolide
3-phenylpropanoic-acid
3-alkylindole
Amphetamine or derivatives
Alpha-amino acid or derivatives
Tricarboxylic acid or derivatives
Indole or derivatives
Indole
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Substituted pyrrole
Monocyclic benzene moiety
Heteroaromatic compound
Cyclic carboximidic acid
Tertiary carboxylic acid amide
Pyrrolidine
Pyrrole
Secondary alcohol
Lactone
Lactam
Carboxylic acid ester
Carboxamide group
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Polyol
Carboxylic acid
Carboxylic acid derivative
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

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	1.37	ALOGPS
logP	-3	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	3.56	ChemAxon
pKa (Strongest Basic)	-6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	22	ChemAxon
Hydrogen Donor Count	19	ChemAxon
Polar Surface Area	594.09 Å²	ChemAxon
Rotatable Bond Count	21	ChemAxon
Refractivity	433.34 m³·mol⁻¹	ChemAxon
Polarizability	174.16 Å³	ChemAxon
Number of Rings	9	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

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163105513

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Microviridin B (NP0070118)

MOL for NP0070118 (Microviridin B)

3D MOL for NP0070118 (Microviridin B)

3D SDF for NP0070118 (Microviridin B)

3D-SDF for NP0070118 (Microviridin B)

PDB for NP0070118 (Microviridin B)

3D PDB for NP0070118 (Microviridin B)

SMILES for NP0070118 (Microviridin B)

INCHI for NP0070118 (Microviridin B)

Structure for NP0070118 (Microviridin B)

3D Structure for NP0070118 (Microviridin B)