NP-MRD: Showing NP-Card for Antibiotic BU 3292TA (NP0061662)

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Record Information

Version

2.0

Created at

2022-04-28 06:24:34 UTC

Updated at

2022-04-28 06:24:34 UTC

NP-MRD ID

NP0061662

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Antibiotic BU 3292TA

Description

N-[(6S,9R,10S,13S,16S,18aS)-11-hydroxy-2,5,9,16-tetramethyl-1,4,7,14-tetraoxo-6,13-bis(propan-2-yl)-1H,2H,3H,4H,5H,6H,7H,9H,10H,13H,14H,16H,17H,18H,18aH-pyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl]-2-amino-3-hydroxy-4-methylbenzene-1-carboximidic 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. Based on a literature review very few articles have been published on N-[(6S,9R,10S,13S,16S,18aS)-11-hydroxy-2,5,9,16-tetramethyl-1,4,7,14-tetraoxo-6,13-bis(propan-2-yl)-1H,2H,3H,4H,5H,6H,7H,9H,10H,13H,14H,16H,17H,18H,18aH-pyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl]-2-amino-3-hydroxy-4-methylbenzene-1-carboximidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282208242D          

 46 48  0  0  1  0            999 V2000
    9.0745    0.5272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.5700   -0.8131    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7962   -1.0992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1615   -0.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3007    0.2411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   10.9784   -1.0542    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
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M  END

     RDKit          3D

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M  END


  Mrv1652304282208242D          

 46 48  0  0  1  0            999 V2000
    9.0745    0.5272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7092    0.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4830    0.2861    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5700   -0.8131    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.7962   -1.0992    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1615   -0.5720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3007    0.2411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3877   -0.8581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7531   -0.3310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9792   -0.6170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8401   -1.4302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3446   -0.0899    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.4838    0.7233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2576    1.0093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8923    0.4822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3968    1.8225    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1706    2.1086    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8053    1.5814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6661    0.7683    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5791    1.8675    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.2137    1.3404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.9875    1.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7183    2.6807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4921    2.9667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1267    2.4396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6313    3.7799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9967    4.3070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1358    5.1202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9097    5.4062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5443    4.8791    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4051    4.0659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0397    3.5388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3181    5.1651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0489    6.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7622    2.3496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9014    3.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9883    2.0636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7534    1.1070    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1629    0.5309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5282   -0.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6345    1.9233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6139   -1.1441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6570   -1.9123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2046   -1.3402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0654   -2.1534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9784   -1.0542    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  6  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
  1 21  1  0  0  0  0
 21 22  1  1  0  0  0
 20 23  1  1  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  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 26 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  1  0  0  0  0
 29 34  1  0  0  0  0
 16 35  1  6  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 13 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 12 40  1  0  0  0  0
 38 41  1  6  0  0  0
  9 42  1  0  0  0  0
  5 43  1  0  0  0  0
  4 44  1  6  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0061662

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)[C@@H]1NC(=O)[C@@H](NC(=O)C2=CC=C(C)C(O)=C2N)[C@@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@@H]2CC[C@H](C)N2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C32H48N6O8/c1-15(2)24-31(44)38-18(6)11-13-21(38)30(43)36(8)14-22(39)37(9)26(16(3)4)32(45)46-19(7)25(29(42)34-24)35-28(41)20-12-10-17(5)27(40)23(20)33/h10,12,15-16,18-19,21,24-26,40H,11,13-14,33H2,1-9H3,(H,34,42)(H,35,41)/t18-,19+,21-,24-,25-,26-/m0/s1

> <INCHI_KEY>
FWPACHDPVIUXRS-RRVOXFFFSA-N

> <FORMULA>
C32H48N6O8

> <MOLECULAR_WEIGHT>
644.77

> <EXACT_MASS>
644.35336253

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
67.18815001158602

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[(6S,9R,10S,13S,16S,18aS)-2,5,9,16-tetramethyl-1,4,7,11,14-pentaoxo-6,13-bis(propan-2-yl)-hexadecahydro-1H-pyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl]-2-amino-3-hydroxy-4-methylbenzamide

> <ALOGPS_LOGP>
1.63

> <JCHEM_LOGP>
1.3561189676666667

> <ALOGPS_LOGS>
-3.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.284470405714558

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.063267166799479

> <JCHEM_PKA_STRONGEST_BASIC>
3.142263944962857

> <JCHEM_POLAR_SURFACE_AREA>
191.67999999999998

> <JCHEM_REFRACTIVITY>
169.3926

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.95e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[(6S,9R,10S,13S,16S,18aS)-6,13-diisopropyl-2,5,9,16-tetramethyl-1,4,7,11,14-pentaoxo-decahydropyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl]-2-amino-3-hydroxy-4-methylbenzamide

> <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  O   UNK     0      16.939   0.984   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      18.124   0.000   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      19.568   0.534   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      17.864  -1.518   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0      16.419  -2.052   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0      15.235  -1.068   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      15.495   0.450   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0      13.790  -1.602   0.000  0.00  0.00           C+0
HETATM    9  N   UNK     0      12.606  -0.618   0.000  0.00  0.00           N+0
HETATM   10  C   UNK     0      11.161  -1.152   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      10.901  -2.670   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       9.977  -0.168   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      10.236   1.350   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      11.681   1.884   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      12.866   0.900   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      11.941   3.402   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0      13.385   3.936   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0      14.570   2.952   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0      14.310   1.434   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      16.014   3.486   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      17.199   2.502   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      18.643   3.036   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      16.274   5.004   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      17.719   5.538   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      18.903   4.554   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      17.978   7.056   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      16.794   8.040   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      17.054   9.558   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      18.498  10.092   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      19.683   9.108   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      19.423   7.590   0.000  0.00  0.00           C+0
HETATM   32  N   UNK     0      20.608   6.606   0.000  0.00  0.00           N+0
HETATM   33  O   UNK     0      21.127   9.642   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      18.758  11.610   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      10.756   4.386   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      11.016   5.904   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.312   3.852   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.873   2.066   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       7.771   0.991   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       8.453  -0.390   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       8.651   3.590   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      12.346  -2.136   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      16.160  -3.570   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      19.049  -2.502   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      18.789  -4.020   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      20.493  -1.968   0.000  0.00  0.00           C+0
CONECT    1    2   21                                                       
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   44                                                  
CONECT    5    4    6   43                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   42                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   40                                                  
CONECT   13   12   14   38                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   35                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   23                                                  
CONECT   21   20    1   22                                                  
CONECT   22   21                                                            
CONECT   23   20   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   31                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   34                                                  
CONECT   30   29   31   33                                                  
CONECT   31   30   26   32                                                  
CONECT   32   31                                                            
CONECT   33   30                                                            
CONECT   34   29                                                            
CONECT   35   16   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   13   39   41                                                  
CONECT   39   38   40                                                       
CONECT   40   39   12                                                       
CONECT   41   38                                                            
CONECT   42    9                                                            
CONECT   43    5                                                            
CONECT   44    4   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   96    0
END

View in JSmol

Synonyms

Value	Source
N-[(6S,9R,10S,13S,16S,18AS)-11-hydroxy-2,5,9,16-tetramethyl-1,4,7,14-tetraoxo-6,13-bis(propan-2-yl)-1H,2H,3H,4H,5H,6H,7H,9H,10H,13H,14H,16H,17H,18H,18ah-pyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl]-2-amino-3-hydroxy-4-methylbenzene-1-carboximidate	Generator

Chemical Formula

C₃₂H₄₈N₆O₈

Average Mass

644.7700 Da

Monoisotopic Mass

644.35336 Da

IUPAC Name

N-[(6S,9R,10S,13S,16S,18aS)-2,5,9,16-tetramethyl-1,4,7,11,14-pentaoxo-6,13-bis(propan-2-yl)-hexadecahydro-1H-pyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl]-2-amino-3-hydroxy-4-methylbenzamide

Traditional Name

N-[(6S,9R,10S,13S,16S,18aS)-6,13-diisopropyl-2,5,9,16-tetramethyl-1,4,7,11,14-pentaoxo-decahydropyrrolo[2,1-i]1-oxa-4,7,10,13-tetraazacyclohexadecan-10-yl]-2-amino-3-hydroxy-4-methylbenzamide

CAS Registry Number

Not Available

SMILES

CC(C)[C@@H]1NC(=O)[C@@H](NC(=O)C2=CC=C(C)C(O)=C2N)[C@@H](C)OC(=O)[C@H](C(C)C)N(C)C(=O)CN(C)C(=O)[C@@H]2CC[C@H](C)N2C1=O

InChI Identifier

InChI=1S/C32H48N6O8/c1-15(2)24-31(44)38-18(6)11-13-21(38)30(43)36(8)14-22(39)37(9)26(16(3)4)32(45)46-19(7)25(29(42)34-24)35-28(41)20-12-10-17(5)27(40)23(20)33/h10,12,15-16,18-19,21,24-26,40H,11,13-14,33H2,1-9H3,(H,34,42)(H,35,41)/t18-,19+,21-,24-,25-,26-/m0/s1

InChI Key

FWPACHDPVIUXRS-RRVOXFFFSA-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

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
Macrolide lactam
Macrolactam
Alpha-amino acid ester
Alpha-amino acid or derivatives
O-aminophenol
Aminotoluene
Aniline or substituted anilines
O-cresol
Aminophenol
1-hydroxy-4-unsubstituted benzenoid
Toluene
Phenol
Benzenoid
Monocyclic benzene moiety
Cyclic carboximidic acid
Tertiary carboxylic acid amide
Pyrrolidine
Lactone
Lactam
Carboxylic acid ester
Carboxamide group
Amino acid or derivatives
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Carboximidic acid derivative
Carboximidic acid
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Primary amine
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	1.63	ALOGPS
logP	1.36	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	10.06	ChemAxon
pKa (Strongest Basic)	3.14	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	191.68 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	169.39 m³·mol⁻¹	ChemAxon
Polarizability	67.19 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	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

163039254

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Antibiotic BU 3292TA (NP0061662)

MOL for NP0061662 (Antibiotic BU 3292TA)

3D MOL for NP0061662 (Antibiotic BU 3292TA)

3D SDF for NP0061662 (Antibiotic BU 3292TA)

3D-SDF for NP0061662 (Antibiotic BU 3292TA)

PDB for NP0061662 (Antibiotic BU 3292TA)

3D PDB for NP0061662 (Antibiotic BU 3292TA)

SMILES for NP0061662 (Antibiotic BU 3292TA)

INCHI for NP0061662 (Antibiotic BU 3292TA)

Structure for NP0061662 (Antibiotic BU 3292TA)

3D Structure for NP0061662 (Antibiotic BU 3292TA)