NP-MRD: Showing NP-Card for 5-benzyl-4,17-dihydroxy-8-[(4-hydroxyphenyl)methyl]-2,6,9,11,14-pentamethyl-15-propyl-12-oxa-20-thia-3,6,9,16,21-pentaazabicyclo[16.2.1]henicosa-1(21),3,16,18-tetraene-7,10,13-trione (NP0148079)

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Record Information

Version

2.0

Created at

2022-09-02 03:47:17 UTC

Updated at

2022-09-02 03:47:17 UTC

NP-MRD ID

NP0148079

Secondary Accession Numbers

None

Natural Product Identification

Common Name

5-benzyl-4,17-dihydroxy-8-[(4-hydroxyphenyl)methyl]-2,6,9,11,14-pentamethyl-15-propyl-12-oxa-20-thia-3,6,9,16,21-pentaazabicyclo[16.2.1]henicosa-1(21),3,16,18-tetraene-7,10,13-trione

Description

5-Benzyl-4,17-dihydroxy-8-[(4-hydroxyphenyl)methyl]-2,6,9,11,14-pentamethyl-15-propyl-12-oxa-20-thia-3,6,9,16,21-pentaazabicyclo[16.2.1]Henicosa-1(21),3,16,18-tetraene-7,10,13-trione 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. 5-Benzyl-4,17-dihydroxy-8-[(4-hydroxyphenyl)methyl]-2,6,9,11,14-pentamethyl-15-propyl-12-oxa-20-thia-3,6,9,16,21-pentaazabicyclo[16.2.1]Henicosa-1(21),3,16,18-tetraene-7,10,13-trione is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251515542D          

 49 52  0  0  0  0            999 V2000
    1.2223   -3.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4684   -0.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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 27 73  1  0
 27 74  1  0
 27 75  1  0
 30 76  1  1
 31 77  1  0
 31 78  1  0
 33 79  1  0
 34 80  1  0
 36 81  1  0
 37 82  1  0
 38 83  1  0
 40 84  1  0
 40 85  1  0
 40 86  1  0
 43 87  1  6
 44 88  1  0
 44 89  1  0
 44 90  1  0
 48 91  1  1
 49 92  1  0
 49 93  1  0
 49 94  1  0
M  END


  Mrv1533004251515542D          

 49 52  0  0  0  0            999 V2000
    1.2223   -3.4321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6527   -2.7283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2584   -2.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6888   -1.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2402   -0.5164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4684   -0.2249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2211   -0.6779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5072    0.5992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1745    0.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8421    0.5990    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.8231    1.5549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3029    0.8170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6472    1.5161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0256    0.7831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0928    2.2104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9169    2.1717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2953    1.4386    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3625    2.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9840    3.5990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4296    4.2933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0511    5.0264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4967    5.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3208    5.6819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6993    4.9489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2537    4.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1866    2.8272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6322    3.5215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5650    2.0942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2545    2.5472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1194    1.3999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9435    1.3611    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3891    2.0554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0107    2.7885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4563    3.4828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2804    3.4440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7260    4.1383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6588    2.7109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2132    2.0166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4979    0.6668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3220    0.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0523   -0.0275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4308   -0.7606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2282    0.0113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8497    0.7443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7826   -0.6831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9585   -0.6443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5800    0.0888    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5129   -1.3386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8914   -2.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  8 12  1  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 18 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  1  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
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  2  0  0  0  0
 32 38  1  0  0  0  0
 30 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
  4 48  1  0  0  0  0
 48 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0148079

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCC1NC(=O)C2=CSC(=N2)C(C)NC(=O)C(CC2=CC=CC=C2)N(C)C(=O)C(CC2=CC=C(O)C=C2)N(C)C(=O)C(C)OC(=O)C1C

> <INCHI_IDENTIFIER>
InChI=1S/C36H45N5O7S/c1-7-11-27-21(2)36(47)48-23(4)34(45)41(6)30(19-25-14-16-26(42)17-15-25)35(46)40(5)29(18-24-12-9-8-10-13-24)32(44)37-22(3)33-39-28(20-49-33)31(43)38-27/h8-10,12-17,20-23,27,29-30,42H,7,11,18-19H2,1-6H3,(H,37,44)(H,38,43)

> <INCHI_KEY>
PETFICLABWDIHU-UHFFFAOYSA-N

> <FORMULA>
C36H45N5O7S

> <MOLECULAR_WEIGHT>
691.84

> <EXACT_MASS>
691.303969983

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
71.49746502945148

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-benzyl-8-[(4-hydroxyphenyl)methyl]-2,6,9,11,14-pentamethyl-15-propyl-12-oxa-20-thia-3,6,9,16,21-pentaazabicyclo[16.2.1]henicosa-1(21),18-diene-4,7,10,13,17-pentone

> <ALOGPS_LOGP>
4.29

> <JCHEM_LOGP>
4.119788294333333

> <ALOGPS_LOGS>
-5.57

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.511020205026323

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.503414373083674

> <JCHEM_PKA_STRONGEST_BASIC>
-1.107969074472317

> <JCHEM_POLAR_SURFACE_AREA>
158.23999999999998

> <JCHEM_REFRACTIVITY>
183.82090000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.88e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-benzyl-8-[(4-hydroxyphenyl)methyl]-2,6,9,11,14-pentamethyl-15-propyl-12-oxa-20-thia-3,6,9,16,21-pentaazabicyclo[16.2.1]henicosa-1(21),18-diene-4,7,10,13,17-pentone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0       2.282  -6.407   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.085  -5.093   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.349  -3.740   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.152  -2.426   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       2.315  -0.964   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       0.874  -0.420   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -0.413  -1.265   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.947   1.119   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.192   0.213   0.000  0.00  0.00           C+0
HETATM   10  S   UNK     0       3.439   1.118   0.000  0.00  0.00           S+0
HETATM   11  C   UNK     0       3.403   2.902   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0       2.432   1.525   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       4.941   2.830   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.648   1.462   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       5.773   4.126   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       7.311   4.054   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       8.018   2.685   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       8.143   5.350   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.437   6.718   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       8.269   8.014   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.562   9.383   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.394  10.679   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.932  10.606   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      10.639   9.238   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.807   7.942   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0       9.682   5.277   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0      10.513   6.574   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.388   3.909   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      11.675   4.755   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       9.556   2.613   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      11.095   2.541   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      11.926   3.837   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      11.220   5.205   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      12.052   6.501   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      13.590   6.429   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      14.422   7.725   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      14.296   5.060   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      13.465   3.764   0.000  0.00  0.00           C+0
HETATM   39  N   UNK     0      10.263   1.245   0.000  0.00  0.00           N+0
HETATM   40  C   UNK     0      11.801   1.172   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.431  -0.051   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      10.137  -1.420   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       7.893   0.021   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       7.186   1.389   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       7.061  -1.275   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       5.523  -1.203   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       4.816   0.166   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       4.691  -2.499   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       5.397  -3.867   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   48                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   12                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11    8                                                       
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   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   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   39                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   38                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   32                                                       
CONECT   39   30   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46    4   49                                                  
CONECT   49   48                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  104    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₆H₄₅N₅O₇S

Average Mass

691.8400 Da

Monoisotopic Mass

691.30397 Da

IUPAC Name

5-benzyl-8-[(4-hydroxyphenyl)methyl]-2,6,9,11,14-pentamethyl-15-propyl-12-oxa-20-thia-3,6,9,16,21-pentaazabicyclo[16.2.1]henicosa-1(21),18-diene-4,7,10,13,17-pentone

Traditional Name

5-benzyl-8-[(4-hydroxyphenyl)methyl]-2,6,9,11,14-pentamethyl-15-propyl-12-oxa-20-thia-3,6,9,16,21-pentaazabicyclo[16.2.1]henicosa-1(21),18-diene-4,7,10,13,17-pentone

CAS Registry Number

Not Available

SMILES

CCCC1NC(=O)C2=CSC(=N2)C(C)NC(=O)C(CC2=CC=CC=C2)N(C)C(=O)C(CC2=CC=C(O)C=C2)N(C)C(=O)C(C)OC(=O)C1C

InChI Identifier

InChI=1S/C36H45N5O7S/c1-7-11-27-21(2)36(47)48-23(4)34(45)41(6)30(19-25-14-16-26(42)17-15-25)35(46)40(5)29(18-24-12-9-8-10-13-24)32(44)37-22(3)33-39-28(20-49-33)31(43)38-27/h8-10,12-17,20-23,27,29-30,42H,7,11,18-19H2,1-6H3,(H,37,44)(H,38,43)

InChI Key

PETFICLABWDIHU-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

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
Macrolide
Alpha-amino acid or derivatives
1-hydroxy-2-unsubstituted benzenoid
Phenol
Monocyclic benzene moiety
Benzenoid
Heteroaromatic compound
Azole
Cyclic carboximidic acid
Thiazole
Tertiary carboxylic acid amide
Carboxamide group
Carboxylic acid ester
Lactam
Lactone
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Carboxylic acid derivative
Propargyl-type 1,3-dipolar organic compound
Monocarboxylic acid or derivatives
Organic nitrogen compound
Hydrocarbon derivative
Organooxygen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Carbonyl group
Organonitrogen compound
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	4.29	ALOGPS
logP	4.12	ChemAxon
logS	-5.6	ALOGPS
pKa (Strongest Acidic)	9.5	ChemAxon
pKa (Strongest Basic)	-1.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	158.24 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	183.82 m³·mol⁻¹	ChemAxon
Polarizability	71.5 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	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

73837268

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 5-benzyl-4,17-dihydroxy-8-[(4-hydroxyphenyl)methyl]-2,6,9,11,14-pentamethyl-15-propyl-12-oxa-20-thia-3,6,9,16,21-pentaazabicyclo[16.2.1]henicosa-1(21),3,16,18-tetraene-7,10,13-trione (NP0148079)

MOL for NP0148079 (5-benzyl-4,17-dihydroxy-8-[(4-hydroxyphenyl)methyl]-2,6,9,11,14-pentamethyl-15-propyl-12-oxa-20-thia-3,6,9,16,21-pentaazabicyclo[16.2.1]henicosa-1(21),3,16,18-tetraene-7,10,13-trione)

3D MOL for NP0148079 (5-benzyl-4,17-dihydroxy-8-[(4-hydroxyphenyl)methyl]-2,6,9,11,14-pentamethyl-15-propyl-12-oxa-20-thia-3,6,9,16,21-pentaazabicyclo[16.2.1]henicosa-1(21),3,16,18-tetraene-7,10,13-trione)

3D SDF for NP0148079 (5-benzyl-4,17-dihydroxy-8-[(4-hydroxyphenyl)methyl]-2,6,9,11,14-pentamethyl-15-propyl-12-oxa-20-thia-3,6,9,16,21-pentaazabicyclo[16.2.1]henicosa-1(21),3,16,18-tetraene-7,10,13-trione)

3D-SDF for NP0148079 (5-benzyl-4,17-dihydroxy-8-[(4-hydroxyphenyl)methyl]-2,6,9,11,14-pentamethyl-15-propyl-12-oxa-20-thia-3,6,9,16,21-pentaazabicyclo[16.2.1]henicosa-1(21),3,16,18-tetraene-7,10,13-trione)

PDB for NP0148079 (5-benzyl-4,17-dihydroxy-8-[(4-hydroxyphenyl)methyl]-2,6,9,11,14-pentamethyl-15-propyl-12-oxa-20-thia-3,6,9,16,21-pentaazabicyclo[16.2.1]henicosa-1(21),3,16,18-tetraene-7,10,13-trione)

3D PDB for NP0148079 (5-benzyl-4,17-dihydroxy-8-[(4-hydroxyphenyl)methyl]-2,6,9,11,14-pentamethyl-15-propyl-12-oxa-20-thia-3,6,9,16,21-pentaazabicyclo[16.2.1]henicosa-1(21),3,16,18-tetraene-7,10,13-trione)

SMILES for NP0148079 (5-benzyl-4,17-dihydroxy-8-[(4-hydroxyphenyl)methyl]-2,6,9,11,14-pentamethyl-15-propyl-12-oxa-20-thia-3,6,9,16,21-pentaazabicyclo[16.2.1]henicosa-1(21),3,16,18-tetraene-7,10,13-trione)

INCHI for NP0148079 (5-benzyl-4,17-dihydroxy-8-[(4-hydroxyphenyl)methyl]-2,6,9,11,14-pentamethyl-15-propyl-12-oxa-20-thia-3,6,9,16,21-pentaazabicyclo[16.2.1]henicosa-1(21),3,16,18-tetraene-7,10,13-trione)

Structure for NP0148079 (5-benzyl-4,17-dihydroxy-8-[(4-hydroxyphenyl)methyl]-2,6,9,11,14-pentamethyl-15-propyl-12-oxa-20-thia-3,6,9,16,21-pentaazabicyclo[16.2.1]henicosa-1(21),3,16,18-tetraene-7,10,13-trione)

3D Structure for NP0148079 (5-benzyl-4,17-dihydroxy-8-[(4-hydroxyphenyl)methyl]-2,6,9,11,14-pentamethyl-15-propyl-12-oxa-20-thia-3,6,9,16,21-pentaazabicyclo[16.2.1]henicosa-1(21),3,16,18-tetraene-7,10,13-trione)