NP-MRD: Showing NP-Card for Antibiotic R 106XII (NP0061644)

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Record Information

Version

2.0

Created at

2022-04-28 06:23:48 UTC

Updated at

2022-04-28 06:23:48 UTC

NP-MRD ID

NP0061644

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Antibiotic R 106XII

Description

(3R,6R,9R,12R,15R,18S,21S,24S,29aS)-21,24-dibenzyl-3,15-bis[(2S)-butan-2-yl]-1,7,19-trihydroxy-5,11,17,23-tetramethyl-9-(2-methylpropyl)-12-(prop-1-en-2-yl)-6,18-bis(propan-2-yl)-3H,4H,5H,6H,9H,10H,11H,12H,13H,15H,16H,17H,18H,21H,22H,23H,24H,25H,27H,28H,29H,29aH-pyrrolo[1,2-m]1-oxa-4,7,10,13,16,19,22,25-octaazacycloheptacosane-4,10,13,16,22,25-hexone 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. Antibiotic R 106XII is found in Aureobasidium pullulans R106. Based on a literature review very few articles have been published on (3R,6R,9R,12R,15R,18S,21S,24S,29aS)-21,24-dibenzyl-3,15-bis[(2S)-butan-2-yl]-1,7,19-trihydroxy-5,11,17,23-tetramethyl-9-(2-methylpropyl)-12-(prop-1-en-2-yl)-6,18-bis(propan-2-yl)-3H,4H,5H,6H,9H,10H,11H,12H,13H,15H,16H,17H,18H,21H,22H,23H,24H,25H,27H,28H,29H,29aH-pyrrolo[1,2-m]1-oxa-4,7,10,13,16,19,22,25-octaazacycloheptacosane-4,10,13,16,22,25-hexone.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282208232D          

 78 81  0  0  1  0            999 V2000
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M  END

     RDKit          3D

168171  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652304282208232D          

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    3.9545   -0.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3475    2.5645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3547    1.5813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5450    1.7391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0033    1.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1936    1.2747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9255    2.0549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4671    2.6772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2768    2.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7201    2.9145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9233    3.1284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8806    3.9523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0699    6.3964    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0848    7.2212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8066    7.6208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3481    5.9968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3341    5.1304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4790    7.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6693    7.5057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0206    7.9701    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  1  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 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
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
  1 36  1  0  0  0  0
 36 37  1  6  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 33 41  1  0  0  0  0
 32 42  1  6  0  0  0
 42 43  2  0  0  0  0
 42 44  1  0  0  0  0
 28 45  1  6  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 45 48  1  1  0  0  0
 25 49  1  0  0  0  0
 24 50  1  1  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 20 53  1  1  0  0  0
 53 54  1  0  0  0  0
 54 55  2  0  0  0  0
 55 56  1  0  0  0  0
 56 57  2  0  0  0  0
 57 58  1  0  0  0  0
 58 59  2  0  0  0  0
 54 59  1  0  0  0  0
 17 60  1  0  0  0  0
 16 61  1  1  0  0  0
 61 62  1  0  0  0  0
 62 63  2  0  0  0  0
 63 64  1  0  0  0  0
 64 65  2  0  0  0  0
 65 66  1  0  0  0  0
 66 67  2  0  0  0  0
 62 67  1  0  0  0  0
 13 68  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 12 70  1  0  0  0  0
  8 71  1  6  0  0  0
 71 72  1  0  0  0  0
 72 73  1  0  0  0  0
 71 74  1  1  0  0  0
  5 75  1  0  0  0  0
  4 76  1  6  0  0  0
 76 77  1  0  0  0  0
 76 78  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0061644

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](C)[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC2=CC=CC=C2)N(C)C(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](OC(=O)[C@H](N(C)C(=O)[C@@H](CC(C)C)NC(=O)[C@@H](C(C)C)N(C)C1=O)C(C)=C)[C@@H](C)CC

> <INCHI_IDENTIFIER>
InChI=1S/C60H90N8O10/c1-17-39(11)47-58(75)65(14)48(36(5)6)53(70)61-43(32-35(3)4)56(73)67(16)50(38(9)10)60(77)78-51(40(12)18-2)59(76)66(15)49(37(7)8)54(71)62-44(33-41-26-21-19-22-27-41)55(72)64(13)46(34-42-28-23-20-24-29-42)57(74)68-31-25-30-45(68)52(69)63-47/h19-24,26-29,35-37,39-40,43-51H,9,17-18,25,30-34H2,1-8,10-16H3,(H,61,70)(H,62,71)(H,63,69)/t39-,40-,43+,44-,45-,46-,47+,48+,49-,50+,51+/m0/s1

> <INCHI_KEY>
GDAPDECASVYHJX-KYCOQMFCSA-N

> <FORMULA>
C60H90N8O10

> <MOLECULAR_WEIGHT>
1083.426

> <EXACT_MASS>
1082.67799113

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
168

> <JCHEM_AVERAGE_POLARIZABILITY>
119.64831121397668

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,6R,9R,12R,15R,18S,21S,24S,29aS)-21,24-dibenzyl-3,15-bis[(2S)-butan-2-yl]-5,11,17,23-tetramethyl-9-(2-methylpropyl)-12-(prop-1-en-2-yl)-6,18-bis(propan-2-yl)-octacosahydropyrrolo[1,2-m]1-oxa-4,7,10,13,16,19,22,25-octaazacycloheptacosane-1,4,7,10,13,16,19,22,25-nonone

> <ALOGPS_LOGP>
5.25

> <JCHEM_LOGP>
6.691543715666668

> <ALOGPS_LOGS>
-5.55

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.363716084721542

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.912120773426897

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5011996356059134

> <JCHEM_POLAR_SURFACE_AREA>
215.14999999999998

> <JCHEM_REFRACTIVITY>
297.79479999999984

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.04e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,6R,9R,12R,15R,18S,21S,24S,29aS)-21,24-dibenzyl-3,15-bis[(2S)-butan-2-yl]-6,18-diisopropyl-5,11,17,23-tetramethyl-9-(2-methylpropyl)-12-(prop-1-en-2-yl)-tetradecahydro-2H-pyrrolo[1,2-m]1-oxa-4,7,10,13,16,19,22,25-octaazacycloheptacosane-1,4,7,10,13,16,19,22,25-nonone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  N   UNK     0      14.607  10.508   0.000  0.00  0.00           N+0
HETATM    2  C   UNK     0      14.106  11.965   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      15.117  13.126   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      12.595  12.260   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      11.584  11.098   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      10.264  11.892   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      10.292  13.432   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       8.917  11.146   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0       8.889   9.606   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0       7.368   9.366   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.399  10.564   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       6.815   7.929   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0       7.784   6.731   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0       6.529   5.931   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.376   4.920   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       7.273   4.113   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       8.785   3.819   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       8.757   2.279   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       7.410   1.533   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      10.076   1.485   0.000  0.00  0.00           C+0
HETATM   21  N   UNK     0      11.424   2.231   0.000  0.00  0.00           N+0
HETATM   22  C   UNK     0      12.392   1.033   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      11.840  -0.404   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      13.913   1.273   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      14.466   2.711   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      15.978   2.416   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      16.478   0.960   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      16.989   3.578   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      16.488   5.034   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      17.836   5.780   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      19.155   4.986   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      17.863   7.320   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0      16.544   8.114   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0      17.096   9.551   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      18.618   9.791   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      16.128  10.748   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      16.681  12.186   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      18.202  12.426   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      19.170  11.228   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      18.755  13.863   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      15.087   7.613   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      19.211   8.066   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      20.530   7.272   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      19.238   9.605   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      18.500   3.283   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      19.001   1.827   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      17.990   0.665   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      19.511   4.445   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      13.720   4.058   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      14.882   0.076   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      16.403   0.316   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      14.329  -1.361   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      10.049  -0.055   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       8.701  -0.801   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       8.674  -2.340   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       7.326  -3.086   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       6.007  -2.292   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       6.034  -0.753   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       7.382  -0.007   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0       9.982   4.787   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       6.262   2.952   0.000  0.00  0.00           C+0
HETATM   62  C   UNK     0       4.751   3.246   0.000  0.00  0.00           C+0
HETATM   63  C   UNK     0       3.740   2.085   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       2.228   2.379   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       1.728   3.836   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       2.739   4.997   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       4.250   4.703   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       6.944   5.440   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       5.457   5.840   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       5.377   7.378   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       7.597  11.940   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       7.625  13.480   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0       8.972  14.225   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0       6.250  11.194   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0      11.824   9.577   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0      12.094  13.716   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0      10.583  14.011   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0      13.105  14.878   0.000  0.00  0.00           C+0
CONECT    1    2   36                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   76                                                  
CONECT    5    4    6   75                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   71                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   70                                                  
CONECT   13   12   14   68                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   61                                                  
CONECT   17   16   18   60                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   53                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   50                                                  
CONECT   25   24   26   49                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   45                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   42                                                  
CONECT   33   32   34   41                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34    1   37                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   33                                                            
CONECT   42   32   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   28   46   48                                                  
CONECT   46   45   47                                                       
CONECT   47   46                                                            
CONECT   48   45                                                            
CONECT   49   25                                                            
CONECT   50   24   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50                                                            
CONECT   53   20   54                                                       
CONECT   54   53   55   59                                                  
CONECT   55   54   56                                                       
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   54                                                       
CONECT   60   17                                                            
CONECT   61   16   62                                                       
CONECT   62   61   63   67                                                  
CONECT   63   62   64                                                       
CONECT   64   63   65                                                       
CONECT   65   64   66                                                       
CONECT   66   65   67                                                       
CONECT   67   66   62                                                       
CONECT   68   13   69                                                       
CONECT   69   68   70                                                       
CONECT   70   69   12                                                       
CONECT   71    8   72   74                                                  
CONECT   72   71   73                                                       
CONECT   73   72                                                            
CONECT   74   71                                                            
CONECT   75    5                                                            
CONECT   76    4   77   78                                                  
CONECT   77   76                                                            
CONECT   78   76                                                            
MASTER        0    0    0    0    0    0    0    0   78    0  162    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₆₀H₉₀N₈O₁₀

Average Mass

1083.4260 Da

Monoisotopic Mass

1082.67799 Da

IUPAC Name

(3R,6R,9R,12R,15R,18S,21S,24S,29aS)-21,24-dibenzyl-3,15-bis[(2S)-butan-2-yl]-5,11,17,23-tetramethyl-9-(2-methylpropyl)-12-(prop-1-en-2-yl)-6,18-bis(propan-2-yl)-octacosahydropyrrolo[1,2-m]1-oxa-4,7,10,13,16,19,22,25-octaazacycloheptacosane-1,4,7,10,13,16,19,22,25-nonone

Traditional Name

(3R,6R,9R,12R,15R,18S,21S,24S,29aS)-21,24-dibenzyl-3,15-bis[(2S)-butan-2-yl]-6,18-diisopropyl-5,11,17,23-tetramethyl-9-(2-methylpropyl)-12-(prop-1-en-2-yl)-tetradecahydro-2H-pyrrolo[1,2-m]1-oxa-4,7,10,13,16,19,22,25-octaazacycloheptacosane-1,4,7,10,13,16,19,22,25-nonone

CAS Registry Number

Not Available

SMILES

CC[C@H](C)[C@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](CC2=CC=CC=C2)N(C)C(=O)[C@H](CC2=CC=CC=C2)NC(=O)[C@H](C(C)C)N(C)C(=O)[C@H](OC(=O)[C@H](N(C)C(=O)[C@@H](CC(C)C)NC(=O)[C@@H](C(C)C)N(C)C1=O)C(C)=C)[C@@H](C)CC

InChI Identifier

InChI=1S/C60H90N8O10/c1-17-39(11)47-58(75)65(14)48(36(5)6)53(70)61-43(32-35(3)4)56(73)67(16)50(38(9)10)60(77)78-51(40(12)18-2)59(76)66(15)49(37(7)8)54(71)62-44(33-41-26-21-19-22-27-41)55(72)64(13)46(34-42-28-23-20-24-29-42)57(74)68-31-25-30-45(68)52(69)63-47/h19-24,26-29,35-37,39-40,43-51H,9,17-18,25,30-34H2,1-8,10-16H3,(H,61,70)(H,62,71)(H,63,69)/t39-,40-,43+,44-,45-,46-,47+,48+,49-,50+,51+/m0/s1

InChI Key

GDAPDECASVYHJX-KYCOQMFCSA-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
Aureobasidium pullulans R106	Fungi	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
Macrolide lactam
Macrolide
Macrolactam
Alpha-amino acid ester
Alpha-amino acid or derivatives
Benzenoid
Monocyclic benzene moiety
Cyclic carboximidic acid
Tertiary carboxylic acid amide
Pyrrolidine
Lactone
Lactam
Carboxylic acid ester
Carboxamide group
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
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
logP	5.25	ALOGPS
logP	6.69	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	11.91	ChemAxon
pKa (Strongest Basic)	-2.5	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	215.15 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	297.79 m³·mol⁻¹	ChemAxon
Polarizability	119.65 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

163053750

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Antibiotic R 106XII (NP0061644)

MOL for NP0061644 (Antibiotic R 106XII)

3D MOL for NP0061644 (Antibiotic R 106XII)

3D SDF for NP0061644 (Antibiotic R 106XII)

3D-SDF for NP0061644 (Antibiotic R 106XII)

PDB for NP0061644 (Antibiotic R 106XII)

3D PDB for NP0061644 (Antibiotic R 106XII)

SMILES for NP0061644 (Antibiotic R 106XII)

INCHI for NP0061644 (Antibiotic R 106XII)

Structure for NP0061644 (Antibiotic R 106XII)

3D Structure for NP0061644 (Antibiotic R 106XII)