NP-MRD: Showing NP-Card for Pompanopeptin A (NP0082078)

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Record Information

Version

2.0

Created at

2022-04-29 03:08:21 UTC

Updated at

2022-04-29 03:08:21 UTC

NP-MRD ID

NP0082078

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Pompanopeptin A

Description

(2S)-N-[(2R,5S,8S,11R,12R,15S,18S,21R)-5-[(3-bromo-4-methoxyphenyl)methyl]-2-[(2S)-butan-2-yl]-15-(3-carbamimidamidopropyl)-6,13,16,21-tetrahydroxy-4,11-dimethyl-3,9,22-trioxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]Docosa-6,13,16-trien-12-yl]-2-[(1-hydroxybutylidene)amino]-4-[(R)-methanesulfinyl]butanimidic acid belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating. Pompanopeptin A is found in Lyngbya confervoides. Based on a literature review very few articles have been published on (2S)-N-[(2R,5S,8S,11R,12R,15S,18S,21R)-5-[(3-bromo-4-methoxyphenyl)methyl]-2-[(2S)-butan-2-yl]-15-(3-carbamimidamidopropyl)-6,13,16,21-tetrahydroxy-4,11-dimethyl-3,9,22-trioxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]Docosa-6,13,16-trien-12-yl]-2-[(1-hydroxybutylidene)amino]-4-[(R)-methanesulfinyl]butanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292205082D          

 70 72  0  0  1  0            999 V2000
   -0.9282    7.5844    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.1257    7.4623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7690    6.7184    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9463    7.3780    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1198    6.5715    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4063    6.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0924    5.3108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2858    5.1374    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0327    4.3521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3273    4.7904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
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  1 70  1  6  0  0  0
M  END

     RDKit          3D

143145  0  0  0  0  0  0  0  0999 V2000
   -5.7546    8.4536   -0.6745 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2026    7.9714    0.0429 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1159    6.6764    0.0895 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8208    5.9393   -0.9028 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3417    6.0452    1.0963 N   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


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> <DATABASE_ID>
NP0082078

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC(=O)N[C@@H](CC[S@@](C)=O)C(=O)N[C@@H]1[C@@H](C)OC(=O)[C@@H](NC(=O)[C@H](CC2=CC=C(OC)C(Br)=C2)N(C)C(=O)[C@@H]([C@@H](C)CC)N2[C@H](O)CC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC1=O)C2=O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C46H73BrN10O12S/c1-10-13-34(58)51-30(19-21-70(9)67)40(61)55-37-26(6)69-45(66)36(24(3)4)54-41(62)32(23-27-15-17-33(68-8)28(47)22-27)56(7)44(65)38(25(5)11-2)57-35(59)18-16-31(43(57)64)53-39(60)29(52-42(37)63)14-12-20-50-46(48)49/h15,17,22,24-26,29-32,35-38,59H,10-14,16,18-21,23H2,1-9H3,(H,51,58)(H,52,63)(H,53,60)(H,54,62)(H,55,61)(H4,48,49,50)/t25-,26+,29-,30-,31-,32-,35+,36-,37+,38+,70+/m0/s1

> <INCHI_KEY>
KHHPHRPDQUMGBB-LZACASINSA-N

> <FORMULA>
C46H73BrN10O12S

> <MOLECULAR_WEIGHT>
1070.11

> <EXACT_MASS>
1068.431352

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
143

> <JCHEM_AVERAGE_POLARIZABILITY>
105.6884873625421

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
9

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-N-[(2R,5S,8S,11R,12R,15S,18S,21R)-5-[(3-bromo-4-methoxyphenyl)methyl]-2-[(2S)-butan-2-yl]-15-(3-carbamimidamidopropyl)-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]-2-butanamido-4-[(R)-methanesulfinyl]butanamide

> <ALOGPS_LOGP>
1.33

> <JCHEM_LOGP>
-1.6914980641309547

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.95077245500329

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.257666865283191

> <JCHEM_PKA_STRONGEST_BASIC>
11.656187976804459

> <JCHEM_POLAR_SURFACE_AREA>
320.84999999999997

> <JCHEM_REFRACTIVITY>
272.7182000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
18

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.64e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-N-[(2R,5S,8S,11R,12R,15S,18S,21R)-5-[(3-bromo-4-methoxyphenyl)methyl]-2-[(2S)-butan-2-yl]-15-(3-carbamimidamidopropyl)-21-hydroxy-8-isopropyl-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]-2-butanamido-4-[(R)-methanesulfinyl]butanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0      -1.733  14.158   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.260  15.623   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       0.245  15.947   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.278  14.805   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       2.784  15.129   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       3.968  13.930   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.302  12.541   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       5.500  13.772   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       5.824  12.267   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       4.492  11.494   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       3.065  12.073   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       3.906   9.914   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.400   9.590   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.928   8.124   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.422   7.800   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.611   8.942   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      -0.050   6.334   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0      -1.556   6.011   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0      -2.589   7.153   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -3.617   6.006   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -2.117   8.618   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0      -3.150   9.760   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0      -2.677  11.226   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0      -4.185  11.543   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0      -1.172  11.550   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0      -0.699  13.016   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0       0.806  13.339   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.839  12.197   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -2.205  12.692   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.711  12.368   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.744  13.510   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -3.113  13.936   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -4.655   9.437   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -3.622   8.295   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -4.095   6.829   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -3.061   5.687   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -3.534   4.221   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      -5.039   3.897   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      -6.072   5.039   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -5.600   6.505   0.000  0.00  0.00           C+0
HETATM   41 Br   UNK     0      -7.578   4.715   0.000  0.00  0.00          Br+0
HETATM   42  O   UNK     0      -5.512   2.432   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -7.017   2.108   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       0.983   5.192   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.511   3.727   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       2.489   5.516   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       1.367  10.732   0.000  0.00  0.00           C+0
HETATM   48  N   UNK     0       4.914   8.749   0.000  0.00  0.00           N+0
HETATM   49  C   UNK     0       6.426   9.040   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0       6.930  10.496   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       7.434   7.876   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       6.930   6.421   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       5.418   6.130   0.000  0.00  0.00           C+0
HETATM   54  S   UNK     0       4.914   4.675   0.000  0.00  0.00           S+0
HETATM   55  O   UNK     0       5.922   3.511   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       3.402   4.384   0.000  0.00  0.00           C+0
HETATM   57  N   UNK     0       8.947   8.167   0.000  0.00  0.00           N+0
HETATM   58  C   UNK     0       9.955   7.003   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0       9.451   5.548   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0      11.467   7.294   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      12.475   6.130   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0      13.987   6.421   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       6.528  14.919   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       8.035  14.603   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       9.062  15.750   0.000  0.00  0.00           C+0
HETATM   66  N   UNK     0      10.569  15.433   0.000  0.00  0.00           N+0
HETATM   67  C   UNK     0      11.597  16.580   0.000  0.00  0.00           C+0
HETATM   68  N   UNK     0      13.104  16.263   0.000  0.00  0.00           N+0
HETATM   69  N   UNK     0      11.118  18.043   0.000  0.00  0.00           N+0
HETATM   70  O   UNK     0      -3.141  14.781   0.000  0.00  0.00           O+0
CONECT    1    2   26   70                                                  
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   27                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   63                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   48                                                  
CONECT   13   12   14   47                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   44                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   34                                                  
CONECT   22   21   23   33                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   29                                                  
CONECT   26   25    1   27                                                  
CONECT   27   26    4   28                                                  
CONECT   28   27                                                            
CONECT   29   25   30   32                                                  
CONECT   30   29   31                                                       
CONECT   31   30                                                            
CONECT   32   29                                                            
CONECT   33   22                                                            
CONECT   34   21   35                                                       
CONECT   35   34   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   42                                                  
CONECT   39   38   40   41                                                  
CONECT   40   39   35                                                       
CONECT   41   39                                                            
CONECT   42   38   43                                                       
CONECT   43   42                                                            
CONECT   44   17   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
CONECT   47   13                                                            
CONECT   48   12   49                                                       
CONECT   49   48   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52   57                                                  
CONECT   52   51   53                                                       
CONECT   53   52   54                                                       
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54                                                            
CONECT   57   51   58                                                       
CONECT   58   57   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   61                                                       
CONECT   61   60   62                                                       
CONECT   62   61                                                            
CONECT   63    8   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66   68   69                                                  
CONECT   68   67                                                            
CONECT   69   67                                                            
CONECT   70    1                                                            
MASTER        0    0    0    0    0    0    0    0   70    0  144    0
END

View in JSmol

Synonyms

Value	Source
(2S)-N-[(2R,5S,8S,11R,12R,15S,18S,21R)-5-[(3-Bromo-4-methoxyphenyl)methyl]-2-[(2S)-butan-2-yl]-15-(3-carbamimidamidopropyl)-6,13,16,21-tetrahydroxy-4,11-dimethyl-3,9,22-trioxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2-[(1-hydroxybutylidene)amino]-4-[(R)-methanesulfinyl]butanimidate	Generator
(2S)-N-[(2R,5S,8S,11R,12R,15S,18S,21R)-5-[(3-Bromo-4-methoxyphenyl)methyl]-2-[(2S)-butan-2-yl]-15-(3-carbamimidamidopropyl)-6,13,16,21-tetrahydroxy-4,11-dimethyl-3,9,22-trioxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2-[(1-hydroxybutylidene)amino]-4-[(R)-methanesulphinyl]butanimidate	Generator
(2S)-N-[(2R,5S,8S,11R,12R,15S,18S,21R)-5-[(3-Bromo-4-methoxyphenyl)methyl]-2-[(2S)-butan-2-yl]-15-(3-carbamimidamidopropyl)-6,13,16,21-tetrahydroxy-4,11-dimethyl-3,9,22-trioxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosa-6,13,16-trien-12-yl]-2-[(1-hydroxybutylidene)amino]-4-[(R)-methanesulphinyl]butanimidic acid	Generator

Chemical Formula

C₄₆H₇₃BrN₁₀O₁₂S

Average Mass

1070.1100 Da

Monoisotopic Mass

1068.43135 Da

IUPAC Name

(2S)-N-[(2R,5S,8S,11R,12R,15S,18S,21R)-5-[(3-bromo-4-methoxyphenyl)methyl]-2-[(2S)-butan-2-yl]-15-(3-carbamimidamidopropyl)-21-hydroxy-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-8-(propan-2-yl)-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]-2-butanamido-4-[(R)-methanesulfinyl]butanamide

Traditional Name

(2S)-N-[(2R,5S,8S,11R,12R,15S,18S,21R)-5-[(3-bromo-4-methoxyphenyl)methyl]-2-[(2S)-butan-2-yl]-15-(3-carbamimidamidopropyl)-21-hydroxy-8-isopropyl-4,11-dimethyl-3,6,9,13,16,22-hexaoxo-10-oxa-1,4,7,14,17-pentaazabicyclo[16.3.1]docosan-12-yl]-2-butanamido-4-[(R)-methanesulfinyl]butanamide

CAS Registry Number

Not Available

SMILES

CCCC(=O)N[C@@H](CC[S@@](C)=O)C(=O)N[C@@H]1[C@@H](C)OC(=O)[C@@H](NC(=O)[C@H](CC2=CC=C(OC)C(Br)=C2)N(C)C(=O)[C@@H]([C@@H](C)CC)N2[C@H](O)CC[C@H](NC(=O)[C@H](CCCNC(N)=N)NC1=O)C2=O)C(C)C

InChI Identifier

InChI=1S/C46H73BrN10O12S/c1-10-13-34(58)51-30(19-21-70(9)67)40(61)55-37-26(6)69-45(66)36(24(3)4)54-41(62)32(23-27-15-17-33(68-8)28(47)22-27)56(7)44(65)38(25(5)11-2)57-35(59)18-16-31(43(57)64)53-39(60)29(52-42(37)63)14-12-20-50-46(48)49/h15,17,22,24-26,29-32,35-38,59H,10-14,16,18-21,23H2,1-9H3,(H,51,58)(H,52,63)(H,53,60)(H,54,62)(H,55,61)(H4,48,49,50)/t25-,26+,29-,30-,31-,32-,35+,36-,37+,38+,70+/m0/s1

InChI Key

KHHPHRPDQUMGBB-LZACASINSA-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
Lyngbya confervoides	-	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Depsipeptides

Direct Parent

Cyclic depsipeptides

Alternative Parents

Substituents

Cyclic depsipeptide
Macrolactam
Alpha-amino acid ester
Alpha-amino acid or derivatives
Phenoxy compound
Methoxybenzene
Phenol ether
Anisole
Piperidinone
Halobenzene
Delta-lactam
Bromobenzene
Alkyl aryl ether
Benzenoid
Piperidine
Monocyclic benzene moiety
Aryl halide
Aryl bromide
Cyclic carboximidic acid
Tertiary carboxylic acid amide
Sulfoxide
Lactone
Lactam
Guanidine
Carboxylic acid ester
Carboxamide group
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Carboximidamide
Sulfinyl compound
Polyol
Monocarboxylic acid or derivatives
Ether
Carboxylic acid derivative
Carboximidic acid derivative
Carboximidic acid
Alkanolamine
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organobromide
Organohalogen compound
Imine
Carbonyl group
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	1.33	ALOGPS
logP	-1.7	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	11.26	ChemAxon
pKa (Strongest Basic)	11.66	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	9	ChemAxon
Polar Surface Area	320.85 Å²	ChemAxon
Rotatable Bond Count	18	ChemAxon
Refractivity	272.72 m³·mol⁻¹	ChemAxon
Polarizability	105.69 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

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

162869251

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Pompanopeptin A (NP0082078)

MOL for NP0082078 (Pompanopeptin A)

3D MOL for NP0082078 (Pompanopeptin A)

3D SDF for NP0082078 (Pompanopeptin A)

3D-SDF for NP0082078 (Pompanopeptin A)

PDB for NP0082078 (Pompanopeptin A)

3D PDB for NP0082078 (Pompanopeptin A)

SMILES for NP0082078 (Pompanopeptin A)

INCHI for NP0082078 (Pompanopeptin A)

Structure for NP0082078 (Pompanopeptin A)

3D Structure for NP0082078 (Pompanopeptin A)