NP-MRD: Showing NP-Card for 2-{5,8,11,14,17,19,22-heptahydroxy-6-[hydroxy(c-hydroxycarbonimidoyl)methyl]-15-(hydroxymethyl)-3-isopropyl-28-methoxy-29-methyl-2-oxo-30-(pentan-2-yl)-1-oxa-4,7,10,13,16,21-hexaazacyclotriaconta-4,7,10,13,16,21,23,25-octaen-9-yl}propanimidic acid (NP0230977)

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Record Information

Version

2.0

Created at

2022-09-06 11:36:48 UTC

Updated at

2022-09-06 11:36:48 UTC

NP-MRD ID

NP0230977

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-{5,8,11,14,17,19,22-heptahydroxy-6-[hydroxy(c-hydroxycarbonimidoyl)methyl]-15-(hydroxymethyl)-3-isopropyl-28-methoxy-29-methyl-2-oxo-30-(pentan-2-yl)-1-oxa-4,7,10,13,16,21-hexaazacyclotriaconta-4,7,10,13,16,21,23,25-octaen-9-yl}propanimidic acid

Description

2-{5,8,11,14,17,19,22-Heptahydroxy-6-[hydroxy(C-hydroxycarbonimidoyl)methyl]-15-(hydroxymethyl)-28-methoxy-29-methyl-2-oxo-30-(pentan-2-yl)-3-(propan-2-yl)-1-oxa-4,7,10,13,16,21-hexaazacyclotriaconta-4,7,10,13,16,21,23,25-octaen-9-yl}propanimidic 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. 2-{5,8,11,14,17,19,22-heptahydroxy-6-[hydroxy(c-hydroxycarbonimidoyl)methyl]-15-(hydroxymethyl)-3-isopropyl-28-methoxy-29-methyl-2-oxo-30-(pentan-2-yl)-1-oxa-4,7,10,13,16,21-hexaazacyclotriaconta-4,7,10,13,16,21,23,25-octaen-9-yl}propanimidic acid is found in Theonella swinhoei. 2-{5,8,11,14,17,19,22-Heptahydroxy-6-[hydroxy(C-hydroxycarbonimidoyl)methyl]-15-(hydroxymethyl)-28-methoxy-29-methyl-2-oxo-30-(pentan-2-yl)-3-(propan-2-yl)-1-oxa-4,7,10,13,16,21-hexaazacyclotriaconta-4,7,10,13,16,21,23,25-octaen-9-yl}propanimidic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171522332D          

 61 61  0  0  0  0            999 V2000
    4.7939    6.5827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3445    5.8908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7190    5.1557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2696    4.4639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4457    4.5071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6441    3.7287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0934    4.4206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9173    4.3774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3667    5.0692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2918    3.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8424    2.9504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2169    2.2153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0408    2.1720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7675    1.5234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1420    0.7883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6926    0.0964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8688    0.1397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6704    0.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2959    1.6531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0851    4.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8910   -0.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3403    0.0100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.0893   -1.4603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1157    3.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4901    2.8639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5650    4.2909    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 26 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 33 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 39 37  1  4  0  0  0
 39 40  2  0  0  0  0
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  6 47  1  0  0  0  0
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 10 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
M  END

     RDKit          3D

125125  0  0  0  0  0  0  0  0999 V2000
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M  END


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M  END
> <DATABASE_ID>
NP0230977

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC(C)C1OC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CNC(=O)C(CO)NC(=O)CC(O)CNC(=O)C=CC=CCC(OC)C1C)C(C)C(N)=O)C(O)C(N)=O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C39H64N8O14/c1-8-12-20(4)33-21(5)25(60-7)13-10-9-11-14-26(50)42-16-23(49)15-27(51)44-24(18-48)36(56)43-17-28(52)45-30(22(6)34(40)54)37(57)47-31(32(53)35(41)55)38(58)46-29(19(2)3)39(59)61-33/h9-11,14,19-25,29-33,48-49,53H,8,12-13,15-18H2,1-7H3,(H2,40,54)(H2,41,55)(H,42,50)(H,43,56)(H,44,51)(H,45,52)(H,46,58)(H,47,57)

> <INCHI_KEY>
ZXPXLSITCJVAOQ-UHFFFAOYSA-N

> <FORMULA>
C39H64N8O14

> <MOLECULAR_WEIGHT>
868.983

> <EXACT_MASS>
868.454198773

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
125

> <JCHEM_AVERAGE_POLARIZABILITY>
89.53504520484614

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
11

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{6-[carbamoyl(hydroxy)methyl]-19-hydroxy-15-(hydroxymethyl)-28-methoxy-29-methyl-2,5,8,11,14,17,22-heptaoxo-30-(pentan-2-yl)-3-(propan-2-yl)-1-oxa-4,7,10,13,16,21-hexaazacyclotriaconta-23,25-dien-9-yl}propanamide

> <ALOGPS_LOGP>
0.27

> <JCHEM_LOGP>
-4.1146190796666655

> <ALOGPS_LOGS>
-3.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.656835421322823

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.226471469589733

> <JCHEM_PKA_STRONGEST_BASIC>
-2.950298816577707

> <JCHEM_POLAR_SURFACE_AREA>
356.99999999999994

> <JCHEM_REFRACTIVITY>
216.55860000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.12e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{6-[carbamoyl(hydroxy)methyl]-19-hydroxy-15-(hydroxymethyl)-3-isopropyl-28-methoxy-29-methyl-2,5,8,11,14,17,22-heptaoxo-30-(pentan-2-yl)-1-oxa-4,7,10,13,16,21-hexaazacyclotriaconta-23,25-dien-9-yl}propanamide

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0       8.949  12.288   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       8.110  10.996   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.809   9.624   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       7.970   8.333   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       6.432   8.413   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.669   6.960   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       9.508   8.252   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      11.046   8.171   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      11.884   9.463   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      11.745   6.799   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      10.906   5.507   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      11.605   4.135   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      13.143   4.054   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      10.766   2.844   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      11.465   1.472   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      10.626   0.180   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       9.088   0.261   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      11.325  -1.192   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      10.486  -2.484   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      11.185  -3.856   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      12.723  -3.937   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      10.347  -5.147   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      11.046  -6.520   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      10.207  -7.811   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      10.906  -9.183   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       8.669  -7.730   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.368  -9.103   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       8.529 -10.394   0.000  0.00  0.00           O+0
HETATM   29  N   UNK     0       7.830  -9.022   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0       6.292  -8.941   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       5.453 -10.233   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       5.593  -7.569   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.432  -6.277   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       7.970  -6.358   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       5.733  -4.905   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0       6.572  -3.614   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0       5.873  -2.242   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       4.335  -2.161   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       6.712  -0.950   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       6.013   0.422   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       6.851   1.714   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.152   3.086   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.991   4.377   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.292   5.750   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       4.754   5.830   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       4.055   7.202   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       7.131   7.041   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       5.759   7.740   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      12.863  -1.273   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      13.702   0.019   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      13.562  -2.645   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      15.100  -2.726   0.000  0.00  0.00           O+0
HETATM   53  N   UNK     0      13.643  -4.183   0.000  0.00  0.00           N+0
HETATM   54  C   UNK     0      12.304   2.763   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      13.742   3.315   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      13.003   1.391   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0      14.541   1.310   0.000  0.00  0.00           O+0
HETATM   58  N   UNK     0      12.164   0.099   0.000  0.00  0.00           N+0
HETATM   59  C   UNK     0      13.283   6.718   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      13.982   5.346   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0      14.121   8.010   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   47                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   59                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   54                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   49                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29   26   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36                                                       
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   47                                                  
CONECT   45   44   46                                                       
CONECT   46   45                                                            
CONECT   47   44    6   48                                                  
CONECT   48   47                                                            
CONECT   49   18   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51                                                            
CONECT   54   14   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56                                                            
CONECT   59   10   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59                                                            
MASTER        0    0    0    0    0    0    0    0   61    0  122    0
END

View in JSmol

Synonyms

Value	Source
2-{5,8,11,14,17,19,22-heptahydroxy-6-[hydroxy(C-hydroxycarbonimidoyl)methyl]-15-(hydroxymethyl)-28-methoxy-29-methyl-2-oxo-30-(pentan-2-yl)-3-(propan-2-yl)-1-oxa-4,7,10,13,16,21-hexaazacyclotriaconta-4,7,10,13,16,21,23,25-octaen-9-yl}propanimidate	Generator

Chemical Formula

C₃₉H₆₄N₈O₁₄

Average Mass

868.9830 Da

Monoisotopic Mass

868.45420 Da

IUPAC Name

2-{6-[carbamoyl(hydroxy)methyl]-19-hydroxy-15-(hydroxymethyl)-28-methoxy-29-methyl-2,5,8,11,14,17,22-heptaoxo-30-(pentan-2-yl)-3-(propan-2-yl)-1-oxa-4,7,10,13,16,21-hexaazacyclotriaconta-23,25-dien-9-yl}propanamide

Traditional Name

2-{6-[carbamoyl(hydroxy)methyl]-19-hydroxy-15-(hydroxymethyl)-3-isopropyl-28-methoxy-29-methyl-2,5,8,11,14,17,22-heptaoxo-30-(pentan-2-yl)-1-oxa-4,7,10,13,16,21-hexaazacyclotriaconta-23,25-dien-9-yl}propanamide

CAS Registry Number

Not Available

SMILES

CCCC(C)C1OC(=O)C(NC(=O)C(NC(=O)C(NC(=O)CNC(=O)C(CO)NC(=O)CC(O)CNC(=O)C=CC=CCC(OC)C1C)C(C)C(N)=O)C(O)C(N)=O)C(C)C

InChI Identifier

InChI=1S/C39H64N8O14/c1-8-12-20(4)33-21(5)25(60-7)13-10-9-11-14-26(50)42-16-23(49)15-27(51)44-24(18-48)36(56)43-17-28(52)45-30(22(6)34(40)54)37(57)47-31(32(53)35(41)55)38(58)46-29(19(2)3)39(59)61-33/h9-11,14,19-25,29-33,48-49,53H,8,12-13,15-18H2,1-7H3,(H2,40,54)(H2,41,55)(H,42,50)(H,43,56)(H,44,51)(H,45,52)(H,46,58)(H,47,57)

InChI Key

ZXPXLSITCJVAOQ-UHFFFAOYSA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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
Theonella swinhoei	LOTUS Database	35616633

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
Alpha-amino acid ester
Macrolactam
Macrolide
Alpha-amino acid or derivatives
Cyclic carboximidic acid
Carboxylic acid ester
Lactone
Secondary alcohol
Carboximidic acid
Carboximidic acid derivative
Carboxylic acid derivative
Dialkyl ether
Ether
Oxacycle
Azacycle
Monocarboxylic acid or derivatives
Polyol
Organoheterocyclic compound
Propargyl-type 1,3-dipolar organic compound
Organic 1,3-dipolar compound
Hydrocarbon derivative
Alcohol
Organic nitrogen compound
Organonitrogen compound
Organooxygen compound
Organopnictogen compound
Primary alcohol
Organic oxide
Organic oxygen compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	0.27	ALOGPS
logP	-4.1	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	11.23	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	11	ChemAxon
Polar Surface Area	357 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	216.56 m³·mol⁻¹	ChemAxon
Polarizability	89.54 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-{5,8,11,14,17,19,22-heptahydroxy-6-[hydroxy(c-hydroxycarbonimidoyl)methyl]-15-(hydroxymethyl)-3-isopropyl-28-methoxy-29-methyl-2-oxo-30-(pentan-2-yl)-1-oxa-4,7,10,13,16,21-hexaazacyclotriaconta-4,7,10,13,16,21,23,25-octaen-9-yl}propanimidic acid (NP0230977)

MOL for NP0230977 (2-{5,8,11,14,17,19,22-heptahydroxy-6-[hydroxy(c-hydroxycarbonimidoyl)methyl]-15-(hydroxymethyl)-3-isopropyl-28-methoxy-29-methyl-2-oxo-30-(pentan-2-yl)-1-oxa-4,7,10,13,16,21-hexaazacyclotriaconta-4,7,10,13,16,21,23,25-octaen-9-yl}propanimidic acid)

3D MOL for NP0230977 (2-{5,8,11,14,17,19,22-heptahydroxy-6-[hydroxy(c-hydroxycarbonimidoyl)methyl]-15-(hydroxymethyl)-3-isopropyl-28-methoxy-29-methyl-2-oxo-30-(pentan-2-yl)-1-oxa-4,7,10,13,16,21-hexaazacyclotriaconta-4,7,10,13,16,21,23,25-octaen-9-yl}propanimidic acid)

3D SDF for NP0230977 (2-{5,8,11,14,17,19,22-heptahydroxy-6-[hydroxy(c-hydroxycarbonimidoyl)methyl]-15-(hydroxymethyl)-3-isopropyl-28-methoxy-29-methyl-2-oxo-30-(pentan-2-yl)-1-oxa-4,7,10,13,16,21-hexaazacyclotriaconta-4,7,10,13,16,21,23,25-octaen-9-yl}propanimidic acid)

3D-SDF for NP0230977 (2-{5,8,11,14,17,19,22-heptahydroxy-6-[hydroxy(c-hydroxycarbonimidoyl)methyl]-15-(hydroxymethyl)-3-isopropyl-28-methoxy-29-methyl-2-oxo-30-(pentan-2-yl)-1-oxa-4,7,10,13,16,21-hexaazacyclotriaconta-4,7,10,13,16,21,23,25-octaen-9-yl}propanimidic acid)

PDB for NP0230977 (2-{5,8,11,14,17,19,22-heptahydroxy-6-[hydroxy(c-hydroxycarbonimidoyl)methyl]-15-(hydroxymethyl)-3-isopropyl-28-methoxy-29-methyl-2-oxo-30-(pentan-2-yl)-1-oxa-4,7,10,13,16,21-hexaazacyclotriaconta-4,7,10,13,16,21,23,25-octaen-9-yl}propanimidic acid)

3D PDB for NP0230977 (2-{5,8,11,14,17,19,22-heptahydroxy-6-[hydroxy(c-hydroxycarbonimidoyl)methyl]-15-(hydroxymethyl)-3-isopropyl-28-methoxy-29-methyl-2-oxo-30-(pentan-2-yl)-1-oxa-4,7,10,13,16,21-hexaazacyclotriaconta-4,7,10,13,16,21,23,25-octaen-9-yl}propanimidic acid)

SMILES for NP0230977 (2-{5,8,11,14,17,19,22-heptahydroxy-6-[hydroxy(c-hydroxycarbonimidoyl)methyl]-15-(hydroxymethyl)-3-isopropyl-28-methoxy-29-methyl-2-oxo-30-(pentan-2-yl)-1-oxa-4,7,10,13,16,21-hexaazacyclotriaconta-4,7,10,13,16,21,23,25-octaen-9-yl}propanimidic acid)

INCHI for NP0230977 (2-{5,8,11,14,17,19,22-heptahydroxy-6-[hydroxy(c-hydroxycarbonimidoyl)methyl]-15-(hydroxymethyl)-3-isopropyl-28-methoxy-29-methyl-2-oxo-30-(pentan-2-yl)-1-oxa-4,7,10,13,16,21-hexaazacyclotriaconta-4,7,10,13,16,21,23,25-octaen-9-yl}propanimidic acid)

Structure for NP0230977 (2-{5,8,11,14,17,19,22-heptahydroxy-6-[hydroxy(c-hydroxycarbonimidoyl)methyl]-15-(hydroxymethyl)-3-isopropyl-28-methoxy-29-methyl-2-oxo-30-(pentan-2-yl)-1-oxa-4,7,10,13,16,21-hexaazacyclotriaconta-4,7,10,13,16,21,23,25-octaen-9-yl}propanimidic acid)

3D Structure for NP0230977 (2-{5,8,11,14,17,19,22-heptahydroxy-6-[hydroxy(c-hydroxycarbonimidoyl)methyl]-15-(hydroxymethyl)-3-isopropyl-28-methoxy-29-methyl-2-oxo-30-(pentan-2-yl)-1-oxa-4,7,10,13,16,21-hexaazacyclotriaconta-4,7,10,13,16,21,23,25-octaen-9-yl}propanimidic acid)