NP-MRD: Showing NP-Card for 3-(15-benzyl-18-{[(3-heptyloxiran-2-yl)(hydroxy)methylidene]amino}-5,8,11,14,17-pentahydroxy-9-[(5-hydroxy-1h-indol-3-yl)methyl]-6-(4-hydroxyphenyl)-19-methyl-2-oxo-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-12-yl)propanoic acid (NP0243997)

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Record Information

Version

2.0

Created at

2022-09-07 04:40:26 UTC

Updated at

2022-09-07 04:40:26 UTC

NP-MRD ID

NP0243997

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-(15-benzyl-18-{[(3-heptyloxiran-2-yl)(hydroxy)methylidene]amino}-5,8,11,14,17-pentahydroxy-9-[(5-hydroxy-1h-indol-3-yl)methyl]-6-(4-hydroxyphenyl)-19-methyl-2-oxo-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-12-yl)propanoic acid

Description

3-(15-Benzyl-18-{[(3-heptyloxiran-2-yl)(hydroxy)methylidene]amino}-5,8,11,14,17-pentahydroxy-9-[(5-hydroxy-1H-indol-3-yl)methyl]-6-(4-hydroxyphenyl)-19-methyl-2-oxo-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-12-yl)propanoic 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. 3-(15-benzyl-18-{[(3-heptyloxiran-2-yl)(hydroxy)methylidene]amino}-5,8,11,14,17-pentahydroxy-9-[(5-hydroxy-1h-indol-3-yl)methyl]-6-(4-hydroxyphenyl)-19-methyl-2-oxo-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-12-yl)propanoic acid is found in Kitasatospora cystarginea. Based on a literature review very few articles have been published on 3-(15-benzyl-18-{[(3-heptyloxiran-2-yl)(hydroxy)methylidene]amino}-5,8,11,14,17-pentahydroxy-9-[(5-hydroxy-1H-indol-3-yl)methyl]-6-(4-hydroxyphenyl)-19-methyl-2-oxo-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-12-yl)propanoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309072206402D          

 69 74  0  0  0  0            999 V2000
   -7.1789    5.0576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7147    4.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4277    3.7547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6050    3.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1407    3.1338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3180    3.1949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8537    2.5129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7927    1.6902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2879    2.2155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
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  9 10  1  0  0  0  0
  8 10  1  0  0  0  0
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 68 69  1  0  0  0  0
M  END

     RDKit          3D

128133  0  0  0  0  0  0  0  0999 V2000
   13.3417    2.3050   -0.5531 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309072206402D          

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M  END
> <DATABASE_ID>
NP0243997

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCC1OC1C(O)=NC1C(C)OC(=O)CN=C(O)C(N=C(O)C(CC2=CNC3=CC=C(O)C=C23)N=C(O)C(CCC(O)=O)N=C(O)C(CC2=CC=CC=C2)N=C1O)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C49H59N7O13/c1-3-4-5-6-10-13-38-43(69-38)49(67)55-41-27(2)68-40(61)26-51-47(65)42(29-14-16-31(57)17-15-29)56-46(64)37(23-30-25-50-34-19-18-32(58)24-33(30)34)53-44(62)35(20-21-39(59)60)52-45(63)36(54-48(41)66)22-28-11-8-7-9-12-28/h7-9,11-12,14-19,24-25,27,35-38,41-43,50,57-58H,3-6,10,13,20-23,26H2,1-2H3,(H,51,65)(H,52,63)(H,53,62)(H,54,66)(H,55,67)(H,56,64)(H,59,60)

> <INCHI_KEY>
DMHJDKJBUGFFAY-UHFFFAOYSA-N

> <FORMULA>
C49H59N7O13

> <MOLECULAR_WEIGHT>
954.047

> <EXACT_MASS>
953.417084988

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
128

> <JCHEM_AVERAGE_POLARIZABILITY>
101.08606634172628

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(15-benzyl-18-{[(3-heptyloxiran-2-yl)(hydroxy)methylidene]amino}-5,8,11,14,17-pentahydroxy-9-[(5-hydroxy-1H-indol-3-yl)methyl]-6-(4-hydroxyphenyl)-19-methyl-2-oxo-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-12-yl)propanoic acid

> <JCHEM_LOGP>
7.787586093333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.9561406132667787

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.496445836974956

> <JCHEM_PKA_STRONGEST_BASIC>
-5.507906699209934

> <JCHEM_POLAR_SURFACE_AREA>
327.92

> <JCHEM_REFRACTIVITY>
248.65290000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-(15-benzyl-18-{[(3-heptyloxiran-2-yl)(hydroxy)methylidene]amino}-5,8,11,14,17-pentahydroxy-9-[(5-hydroxy-1H-indol-3-yl)methyl]-6-(4-hydroxyphenyl)-19-methyl-2-oxo-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-12-yl)propanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0     -13.401   9.441   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -12.534   8.168   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0     -10.998   8.282   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.132   7.009   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -8.596   7.123   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -7.729   5.850   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.194   5.964   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -5.327   4.691   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      -5.213   3.155   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -3.940   4.022   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.404   4.136   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -1.735   5.523   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0      -1.538   2.863   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      -0.002   2.976   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      -0.628   4.383   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0      -1.255   5.790   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0       0.516   5.414   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       1.850   4.644   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       2.124   6.159   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.948   7.154   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -0.501   6.634   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -1.676   7.629   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -1.403   9.144   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       0.047   9.665   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       1.222   8.670   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       3.512   4.922   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       4.020   6.376   0.000  0.00  0.00           O+0
HETATM   28  N   UNK     0       4.542   3.778   0.000  0.00  0.00           N+0
HETATM   29  C   UNK     0       6.049   4.098   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.525   5.563   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       8.031   5.883   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.507   7.347   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       7.476   8.492   0.000  0.00  0.00           O+0
HETATM   34  O   UNK     0      10.013   7.668   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       7.079   2.954   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       6.603   1.489   0.000  0.00  0.00           O+0
HETATM   37  N   UNK     0       8.586   3.274   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0       9.616   2.129   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      11.122   2.449   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      11.598   3.914   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.693   5.160   0.000  0.00  0.00           C+0
HETATM   42  N   UNK     0      11.598   6.406   0.000  0.00  0.00           N+0
HETATM   43  C   UNK     0      13.063   5.930   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      14.397   6.700   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      15.730   5.930   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      15.730   4.390   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      17.064   3.620   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0      14.397   3.620   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      13.063   4.390   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       9.140   0.665   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      10.171  -0.480   0.000  0.00  0.00           O+0
HETATM   52  N   UNK     0       7.634   0.344   0.000  0.00  0.00           N+0
HETATM   53  C   UNK     0       7.158  -1.120   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       8.188  -2.265   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       9.695  -1.944   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      10.725  -3.089   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      10.249  -4.553   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      11.280  -5.698   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0       8.743  -4.874   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       7.713  -3.729   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       5.652  -1.440   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       5.176  -2.905   0.000  0.00  0.00           O+0
HETATM   63  N   UNK     0       4.621  -0.296   0.000  0.00  0.00           N+0
HETATM   64  C   UNK     0       3.115  -0.616   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       2.084   0.528   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0       2.560   1.993   0.000  0.00  0.00           O+0
HETATM   67  O   UNK     0       0.578   0.208   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0      -0.452   1.353   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0      -1.952   1.000   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8   10                                                       
CONECT   10    9    8   11                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   68                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   26                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   20                                                       
CONECT   26   18   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   35                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32                                                            
CONECT   35   29   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39   50                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41   49                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   49                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48   40   43                                                  
CONECT   50   38   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53                                                       
CONECT   53   52   54   61                                                  
CONECT   54   53   55   60                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   60                                                       
CONECT   60   59   54                                                       
CONECT   61   53   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66   67                                                  
CONECT   66   65                                                            
CONECT   67   65   68                                                       
CONECT   68   67   14   69                                                  
CONECT   69   68                                                            
MASTER        0    0    0    0    0    0    0    0   69    0  148    0
END

View in JSmol

Synonyms

Value	Source
3-(15-Benzyl-18-{[(3-heptyloxiran-2-yl)(hydroxy)methylidene]amino}-5,8,11,14,17-pentahydroxy-9-[(5-hydroxy-1H-indol-3-yl)methyl]-6-(4-hydroxyphenyl)-19-methyl-2-oxo-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-12-yl)propanoate	Generator

Chemical Formula

C₄₉H₅₉N₇O₁₃

Average Mass

954.0470 Da

Monoisotopic Mass

953.41708 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCCCCCCC1OC1C(O)=NC1C(C)OC(=O)CN=C(O)C(N=C(O)C(CC2=CNC3=CC=C(O)C=C23)N=C(O)C(CCC(O)=O)N=C(O)C(CC2=CC=CC=C2)N=C1O)C1=CC=C(O)C=C1

InChI Identifier

InChI=1S/C49H59N7O13/c1-3-4-5-6-10-13-38-43(69-38)49(67)55-41-27(2)68-40(61)26-51-47(65)42(29-14-16-31(57)17-15-29)56-46(64)37(23-30-25-50-34-19-18-32(58)24-33(30)34)53-44(62)35(20-21-39(59)60)52-45(63)36(54-48(41)66)22-28-11-8-7-9-12-28/h7-9,11-12,14-19,24-25,27,35-38,41-43,50,57-58H,3-6,10,13,20-23,26H2,1-2H3,(H,51,65)(H,52,63)(H,53,62)(H,54,66)(H,55,67)(H,56,64)(H,59,60)

InChI Key

DMHJDKJBUGFFAY-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
Kitasatospora cystarginea	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
Macrolactam
Alpha-amino acid ester
Hydroxyindole
3-alkylindole
Alpha-amino acid or derivatives
Indole or derivatives
Indole
1-hydroxy-2-unsubstituted benzenoid
Phenol
Benzenoid
Substituted pyrrole
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Heteroaromatic compound
Cyclic carboximidic acid
Pyrrole
Lactone
Carboxylic acid ester
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Polyol
Ether
Oxirane
Dialkyl ether
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
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

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

163062402

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-(15-benzyl-18-{[(3-heptyloxiran-2-yl)(hydroxy)methylidene]amino}-5,8,11,14,17-pentahydroxy-9-[(5-hydroxy-1h-indol-3-yl)methyl]-6-(4-hydroxyphenyl)-19-methyl-2-oxo-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-12-yl)propanoic acid (NP0243997)

MOL for NP0243997 (3-(15-benzyl-18-{[(3-heptyloxiran-2-yl)(hydroxy)methylidene]amino}-5,8,11,14,17-pentahydroxy-9-[(5-hydroxy-1h-indol-3-yl)methyl]-6-(4-hydroxyphenyl)-19-methyl-2-oxo-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-12-yl)propanoic acid)

3D MOL for NP0243997 (3-(15-benzyl-18-{[(3-heptyloxiran-2-yl)(hydroxy)methylidene]amino}-5,8,11,14,17-pentahydroxy-9-[(5-hydroxy-1h-indol-3-yl)methyl]-6-(4-hydroxyphenyl)-19-methyl-2-oxo-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-12-yl)propanoic acid)

3D SDF for NP0243997 (3-(15-benzyl-18-{[(3-heptyloxiran-2-yl)(hydroxy)methylidene]amino}-5,8,11,14,17-pentahydroxy-9-[(5-hydroxy-1h-indol-3-yl)methyl]-6-(4-hydroxyphenyl)-19-methyl-2-oxo-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-12-yl)propanoic acid)

3D-SDF for NP0243997 (3-(15-benzyl-18-{[(3-heptyloxiran-2-yl)(hydroxy)methylidene]amino}-5,8,11,14,17-pentahydroxy-9-[(5-hydroxy-1h-indol-3-yl)methyl]-6-(4-hydroxyphenyl)-19-methyl-2-oxo-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-12-yl)propanoic acid)

PDB for NP0243997 (3-(15-benzyl-18-{[(3-heptyloxiran-2-yl)(hydroxy)methylidene]amino}-5,8,11,14,17-pentahydroxy-9-[(5-hydroxy-1h-indol-3-yl)methyl]-6-(4-hydroxyphenyl)-19-methyl-2-oxo-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-12-yl)propanoic acid)

3D PDB for NP0243997 (3-(15-benzyl-18-{[(3-heptyloxiran-2-yl)(hydroxy)methylidene]amino}-5,8,11,14,17-pentahydroxy-9-[(5-hydroxy-1h-indol-3-yl)methyl]-6-(4-hydroxyphenyl)-19-methyl-2-oxo-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-12-yl)propanoic acid)

SMILES for NP0243997 (3-(15-benzyl-18-{[(3-heptyloxiran-2-yl)(hydroxy)methylidene]amino}-5,8,11,14,17-pentahydroxy-9-[(5-hydroxy-1h-indol-3-yl)methyl]-6-(4-hydroxyphenyl)-19-methyl-2-oxo-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-12-yl)propanoic acid)

INCHI for NP0243997 (3-(15-benzyl-18-{[(3-heptyloxiran-2-yl)(hydroxy)methylidene]amino}-5,8,11,14,17-pentahydroxy-9-[(5-hydroxy-1h-indol-3-yl)methyl]-6-(4-hydroxyphenyl)-19-methyl-2-oxo-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-12-yl)propanoic acid)

Structure for NP0243997 (3-(15-benzyl-18-{[(3-heptyloxiran-2-yl)(hydroxy)methylidene]amino}-5,8,11,14,17-pentahydroxy-9-[(5-hydroxy-1h-indol-3-yl)methyl]-6-(4-hydroxyphenyl)-19-methyl-2-oxo-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-12-yl)propanoic acid)

3D Structure for NP0243997 (3-(15-benzyl-18-{[(3-heptyloxiran-2-yl)(hydroxy)methylidene]amino}-5,8,11,14,17-pentahydroxy-9-[(5-hydroxy-1h-indol-3-yl)methyl]-6-(4-hydroxyphenyl)-19-methyl-2-oxo-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-12-yl)propanoic acid)