NP-MRD: Showing NP-Card for (3r,6s,9s,13r)-6-benzyl-3-[(2r)-butan-2-yl]-5,8,11-trihydroxy-9-(1h-indol-3-ylmethyl)-13-[(2s)-octan-2-yl]-1-oxa-4,7,10-triazacyclotrideca-4,7,10-trien-2-one (NP0224600)

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Record Information

Version

2.0

Created at

2022-09-06 03:04:29 UTC

Updated at

2022-09-06 03:04:29 UTC

NP-MRD ID

NP0224600

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3r,6s,9s,13r)-6-benzyl-3-[(2r)-butan-2-yl]-5,8,11-trihydroxy-9-(1h-indol-3-ylmethyl)-13-[(2s)-octan-2-yl]-1-oxa-4,7,10-triazacyclotrideca-4,7,10-trien-2-one

Description

(3R,6S,9S,13R)-6-benzyl-3-[(2R)-butan-2-yl]-5,8,11-trihydroxy-9-[(1H-indol-3-yl)methyl]-13-[(2S)-octan-2-yl]-1-oxa-4,7,10-triazacyclotrideca-4,7,10-trien-2-one 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. Based on a literature review very few articles have been published on (3R,6S,9S,13R)-6-benzyl-3-[(2R)-butan-2-yl]-5,8,11-trihydroxy-9-[(1H-indol-3-yl)methyl]-13-[(2S)-octan-2-yl]-1-oxa-4,7,10-triazacyclotrideca-4,7,10-trien-2-one.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062205042D          

 46 49  0  0  1  0            999 V2000
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M  END

     RDKit          3D

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 32 82  1  0
 33 83  1  0
 34 84  1  0
 35 85  1  0
 37 86  1  0
 39 87  1  6
 40 88  1  1
 41 89  1  0
 41 90  1  0
 41 91  1  0
 42 92  1  0
 42 93  1  0
 43 94  1  0
 43 95  1  0
 43 96  1  0
M  END


  Mrv1652309062205042D          

 46 49  0  0  1  0            999 V2000
   -4.3490   -0.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6345    0.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9201   -0.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2056    0.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4911   -0.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7767    0.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0622   -0.2622    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0622   -1.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6523    0.1503    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0226    0.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3349    1.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0993    2.1484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1576    1.3858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8947    1.9071    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8012    2.7268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4643    3.2176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2511    2.9697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7301    3.6414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2392    4.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4035    5.1130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7855    5.6595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0032    5.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8389    4.5891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4569    4.0426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6583    1.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3106    2.0999    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7697    0.7773    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5333    0.4650    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1855    0.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9491    0.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6014    1.1630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3650    0.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4763    0.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8241   -0.4719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0605   -0.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6446   -0.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4082   -0.6648    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9923   -0.8576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2287   -0.5453    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3400   -1.3627    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.6878   -1.8679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1036   -1.6751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2150   -2.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5764   -1.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1860   -1.7772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8128   -0.7381    0.0000 O   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
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  1  0  0  0
  9  7  1  6  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  4  0  0  0
 11 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 16 24  1  0  0  0  0
 19 24  1  0  0  0  0
 14 25  1  0  0  0  0
 25 26  1  4  0  0  0
 25 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  1  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 30 35  1  0  0  0  0
 28 36  1  0  0  0  0
 36 37  1  4  0  0  0
 36 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  1  0  0  0
 40 41  1  1  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 39 44  1  0  0  0  0
 44 45  2  0  0  0  0
 44 46  1  0  0  0  0
  9 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0224600

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCC[C@H](C)[C@H]1CC(O)=N[C@@H](CC2=CNC3=CC=CC=C23)C(O)=N[C@@H](CC2=CC=CC=C2)C(O)=N[C@H]([C@H](C)CC)C(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C37H50N4O5/c1-5-7-8-10-15-25(4)32-22-33(42)39-31(21-27-23-38-29-19-14-13-18-28(27)29)35(43)40-30(20-26-16-11-9-12-17-26)36(44)41-34(24(3)6-2)37(45)46-32/h9,11-14,16-19,23-25,30-32,34,38H,5-8,10,15,20-22H2,1-4H3,(H,39,42)(H,40,43)(H,41,44)/t24-,25+,30+,31+,32-,34-/m1/s1

> <INCHI_KEY>
WCSIGBXTLAHHJM-CLGGKNCHSA-N

> <FORMULA>
C37H50N4O5

> <MOLECULAR_WEIGHT>
630.83

> <EXACT_MASS>
630.378120726

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
96

> <JCHEM_AVERAGE_POLARIZABILITY>
70.63754945389377

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,6S,9S,13R)-6-benzyl-3-[(2R)-butan-2-yl]-5,8,11-trihydroxy-9-[(1H-indol-3-yl)methyl]-13-[(2S)-octan-2-yl]-1-oxa-4,7,10-triazacyclotrideca-4,7,10-trien-2-one

> <JCHEM_LOGP>
6.109707881536958

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
0.9272831046470462

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.7532661472492901

> <JCHEM_PKA_STRONGEST_BASIC>
8.409739716874528

> <JCHEM_POLAR_SURFACE_AREA>
139.85999999999999

> <JCHEM_REFRACTIVITY>
179.35090000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3R,6S,9S,13R)-6-benzyl-3-[(2R)-butan-2-yl]-5,8,11-trihydroxy-9-(1H-indol-3-ylmethyl)-13-[(2S)-octan-2-yl]-1-oxa-4,7,10-triazacyclotrideca-4,7,10-trien-2-one

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      -8.118  -0.489   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.784   0.281   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.451  -0.489   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.117   0.281   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.783  -0.489   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.450   0.281   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.116  -0.489   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -0.116  -2.029   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.218   0.281   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.042   1.275   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.625   2.701   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.185   4.010   0.000  0.00  0.00           O+0
HETATM   13  N   UNK     0       2.161   2.587   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       3.537   3.560   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.362   5.090   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       4.600   6.006   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.069   5.543   0.000  0.00  0.00           C+0
HETATM   18  N   UNK     0       6.963   6.797   0.000  0.00  0.00           N+0
HETATM   19  C   UNK     0       6.047   8.035   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       6.353   9.544   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.200  10.564   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       3.739  10.075   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       3.433   8.566   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.586   7.546   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.962   2.977   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       6.180   3.920   0.000  0.00  0.00           O+0
HETATM   27  N   UNK     0       5.170   1.451   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0       6.595   0.868   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       7.813   1.811   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.238   1.228   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.456   2.171   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.881   1.588   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      12.089   0.062   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      10.872  -0.881   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       9.446  -0.298   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.803  -0.658   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       8.229  -1.241   0.000  0.00  0.00           O+0
HETATM   38  N   UNK     0       5.586  -1.601   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0       4.160  -1.018   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.368  -2.544   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.150  -3.487   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       5.793  -3.127   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       6.001  -4.653   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.943  -1.961   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       2.214  -3.317   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0       1.517  -1.378   0.000  0.00  0.00           O+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    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   46                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   25                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   24                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   24                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   16   19                                                  
CONECT   25   14   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   36                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   30                                                       
CONECT   36   28   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40   44                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   43                                                       
CONECT   43   42                                                            
CONECT   44   39   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44    9                                                       
MASTER        0    0    0    0    0    0    0    0   46    0   98    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₅₀N₄O₅

Average Mass

630.8300 Da

Monoisotopic Mass

630.37812 Da

IUPAC Name

(3R,6S,9S,13R)-6-benzyl-3-[(2R)-butan-2-yl]-5,8,11-trihydroxy-9-[(1H-indol-3-yl)methyl]-13-[(2S)-octan-2-yl]-1-oxa-4,7,10-triazacyclotrideca-4,7,10-trien-2-one

Traditional Name

(3R,6S,9S,13R)-6-benzyl-3-[(2R)-butan-2-yl]-5,8,11-trihydroxy-9-(1H-indol-3-ylmethyl)-13-[(2S)-octan-2-yl]-1-oxa-4,7,10-triazacyclotrideca-4,7,10-trien-2-one

CAS Registry Number

Not Available

SMILES

CCCCCC[C@H](C)[C@H]1CC(O)=N[C@@H](CC2=CNC3=CC=CC=C23)C(O)=N[C@@H](CC2=CC=CC=C2)C(O)=N[C@H]([C@H](C)CC)C(=O)O1

InChI Identifier

InChI=1S/C37H50N4O5/c1-5-7-8-10-15-25(4)32-22-33(42)39-31(21-27-23-38-29-19-14-13-18-28(27)29)35(43)40-30(20-26-16-11-9-12-17-26)36(44)41-34(24(3)6-2)37(45)46-32/h9,11-14,16-19,23-25,30-32,34,38H,5-8,10,15,20-22H2,1-4H3,(H,39,42)(H,40,43)(H,41,44)/t24-,25+,30+,31+,32-,34-/m1/s1

InChI Key

WCSIGBXTLAHHJM-CLGGKNCHSA-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

Not Available

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
3-alkylindole
Indole
Indole or derivatives
Monocyclic benzene moiety
Benzenoid
Substituted pyrrole
Heteroaromatic compound
Cyclic carboximidic acid
Pyrrole
Carboxylic acid ester
Lactone
Carboxylic acid derivative
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Monocarboxylic acid or derivatives
Polyol
Organic oxygen compound
Organopnictogen compound
Carbonyl group
Organic nitrogen compound
Organic oxide
Organonitrogen compound
Organooxygen compound
Hydrocarbon derivative
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	6.11	ChemAxon
pKa (Strongest Acidic)	-0.75	ChemAxon
pKa (Strongest Basic)	8.41	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	139.86 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	179.35 m³·mol⁻¹	ChemAxon
Polarizability	70.64 Å³	ChemAxon
Number of Rings	4	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

163189421

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3r,6s,9s,13r)-6-benzyl-3-[(2r)-butan-2-yl]-5,8,11-trihydroxy-9-(1h-indol-3-ylmethyl)-13-[(2s)-octan-2-yl]-1-oxa-4,7,10-triazacyclotrideca-4,7,10-trien-2-one (NP0224600)

MOL for NP0224600 ((3r,6s,9s,13r)-6-benzyl-3-[(2r)-butan-2-yl]-5,8,11-trihydroxy-9-(1h-indol-3-ylmethyl)-13-[(2s)-octan-2-yl]-1-oxa-4,7,10-triazacyclotrideca-4,7,10-trien-2-one)

3D MOL for NP0224600 ((3r,6s,9s,13r)-6-benzyl-3-[(2r)-butan-2-yl]-5,8,11-trihydroxy-9-(1h-indol-3-ylmethyl)-13-[(2s)-octan-2-yl]-1-oxa-4,7,10-triazacyclotrideca-4,7,10-trien-2-one)

3D SDF for NP0224600 ((3r,6s,9s,13r)-6-benzyl-3-[(2r)-butan-2-yl]-5,8,11-trihydroxy-9-(1h-indol-3-ylmethyl)-13-[(2s)-octan-2-yl]-1-oxa-4,7,10-triazacyclotrideca-4,7,10-trien-2-one)

3D-SDF for NP0224600 ((3r,6s,9s,13r)-6-benzyl-3-[(2r)-butan-2-yl]-5,8,11-trihydroxy-9-(1h-indol-3-ylmethyl)-13-[(2s)-octan-2-yl]-1-oxa-4,7,10-triazacyclotrideca-4,7,10-trien-2-one)

PDB for NP0224600 ((3r,6s,9s,13r)-6-benzyl-3-[(2r)-butan-2-yl]-5,8,11-trihydroxy-9-(1h-indol-3-ylmethyl)-13-[(2s)-octan-2-yl]-1-oxa-4,7,10-triazacyclotrideca-4,7,10-trien-2-one)

3D PDB for NP0224600 ((3r,6s,9s,13r)-6-benzyl-3-[(2r)-butan-2-yl]-5,8,11-trihydroxy-9-(1h-indol-3-ylmethyl)-13-[(2s)-octan-2-yl]-1-oxa-4,7,10-triazacyclotrideca-4,7,10-trien-2-one)

SMILES for NP0224600 ((3r,6s,9s,13r)-6-benzyl-3-[(2r)-butan-2-yl]-5,8,11-trihydroxy-9-(1h-indol-3-ylmethyl)-13-[(2s)-octan-2-yl]-1-oxa-4,7,10-triazacyclotrideca-4,7,10-trien-2-one)

INCHI for NP0224600 ((3r,6s,9s,13r)-6-benzyl-3-[(2r)-butan-2-yl]-5,8,11-trihydroxy-9-(1h-indol-3-ylmethyl)-13-[(2s)-octan-2-yl]-1-oxa-4,7,10-triazacyclotrideca-4,7,10-trien-2-one)

Structure for NP0224600 ((3r,6s,9s,13r)-6-benzyl-3-[(2r)-butan-2-yl]-5,8,11-trihydroxy-9-(1h-indol-3-ylmethyl)-13-[(2s)-octan-2-yl]-1-oxa-4,7,10-triazacyclotrideca-4,7,10-trien-2-one)

3D Structure for NP0224600 ((3r,6s,9s,13r)-6-benzyl-3-[(2r)-butan-2-yl]-5,8,11-trihydroxy-9-(1h-indol-3-ylmethyl)-13-[(2s)-octan-2-yl]-1-oxa-4,7,10-triazacyclotrideca-4,7,10-trien-2-one)