NP-MRD: Showing NP-Card for 12-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-7,24-dioxa-31-azaoctacyclo[15.14.0.0²,¹⁵.0³,¹².0⁶,¹¹.0¹⁸,³⁰.0²⁰,²⁸.0²²,²⁷]hentriaconta-1(17),10,18,20(28),26,29-hexaen-9-yl acetate (NP0200548)

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Record Information

Version

2.0

Created at

2022-09-04 19:24:54 UTC

Updated at

2022-09-04 19:24:54 UTC

NP-MRD ID

NP0200548

Secondary Accession Numbers

None

Natural Product Identification

Common Name

12-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-7,24-dioxa-31-azaoctacyclo[15.14.0.0²,¹⁵.0³,¹².0⁶,¹¹.0¹⁸,³⁰.0²⁰,²⁸.0²²,²⁷]hentriaconta-1(17),10,18,20(28),26,29-hexaen-9-yl acetate

Description

Permetin A, also known as antibiotic NLF-ii or permycin a, 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. 12-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-7,24-dioxa-31-azaoctacyclo[15.14.0.0²,¹⁵.0³,¹².0⁶,¹¹.0¹⁸,³⁰.0²⁰,²⁸.0²²,²⁷]hentriaconta-1(17),10,18,20(28),26,29-hexaen-9-yl acetate is found in Penicillium janthinellum. Permetin A is a very strong basic compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv0541 09061400422D          

 46 53  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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 40 88  1  0
 40 89  1  0
 17 65  1  1
 18 66  1  0
 18 67  1  0
 21 68  1  0
 26 70  1  0
 28 71  1  0
 28 72  1  0
 29 73  1  6
 31 74  1  0
 33 75  1  0
 33 76  1  0
 33 77  1  0
 34 78  1  0
 34 79  1  0
 34 80  1  0
 37 81  1  0
 37 82  1  0
 37 83  1  0
 38 84  1  0
 38 85  1  0
 38 86  1  0
 23 69  1  0
 16 63  1  0
 16 64  1  0
 15 61  1  0
 15 62  1  0
 14 60  1  0
 42 90  1  1
 44 91  1  0
 44 92  1  0
 44 93  1  0
 45 94  1  0
 45 95  1  0
 45 96  1  0
 46 97  1  0
M  END


  Mrv0541 09061400422D          

 46 53  0  0  0  0            999 V2000
   -0.6954   -9.5547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1586   -5.9655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1172   -6.4191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9141   -5.9467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7719   -7.3562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4075   -9.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2797   -8.4057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9236   -7.5753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2574   -7.6543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1617   -9.6207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5141   -6.7175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2189   -7.1464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4569   -9.1918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6593   -9.0339    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1616   -8.9110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6640   -9.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6974   -7.3844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0474   -8.3340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5453   -6.8308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4002   -9.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3831   -8.6380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8855   -9.2248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4021   -7.8133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9545   -8.6050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1642   -8.8418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1924   -7.5765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6618   -8.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7712   -7.9382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9736   -7.7803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7903   -7.1134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6573   -7.9051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6949   -8.1633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6383   -7.0804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3676   -6.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3430   -6.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4841   -8.1877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1998   -7.9712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9045   -8.4001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4760   -8.3670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951   -7.5073    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1240   -9.5217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0478   -6.2226    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7522   -8.7629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3811   -8.3010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0855   -6.6845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8370   -7.4420    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 12 11  1  0  0  0  0
 13 10  1  0  0  0  0
 20  1  1  0  0  0  0
 21 14  2  0  0  0  0
 21 15  1  0  0  0  0
 22 10  1  0  0  0  0
 22 16  1  0  0  0  0
 23 17  2  0  0  0  0
 23 21  1  0  0  0  0
 24 14  1  0  0  0  0
 25 16  1  0  0  0  0
 25 24  1  0  0  0  0
 26 19  2  0  0  0  0
 26 23  1  0  0  0  0
 27 15  1  0  0  0  0
 27 26  1  0  0  0  0
 28 18  2  0  0  0  0
 29 17  1  0  0  0  0
 29 24  2  0  0  0  0
 30 11  1  0  0  0  0
 30 28  1  0  0  0  0
 31 18  1  0  0  0  0
 32 25  2  0  0  0  0
 33 31  1  0  0  0  0
 34  2  1  0  0  0  0
 34  3  1  0  0  0  0
 34 19  1  0  0  0  0
 35  4  1  0  0  0  0
 35  5  1  0  0  0  0
 35 33  1  0  0  0  0
 36  6  1  0  0  0  0
 36  7  1  0  0  0  0
 36 27  1  0  0  0  0
 37  8  1  0  0  0  0
 37 12  1  0  0  0  0
 38  9  1  0  0  0  0
 38 22  1  0  0  0  0
 38 32  1  0  0  0  0
 38 37  1  0  0  0  0
 39 13  1  0  0  0  0
 39 28  1  0  0  0  0
 39 37  1  0  0  0  0
 40 29  1  0  0  0  0
 40 32  1  0  0  0  0
 41 20  2  0  0  0  0
 42 35  1  0  0  0  0
 43 39  1  0  0  0  0
 44 20  1  0  0  0  0
 44 31  1  0  0  0  0
 45 30  1  0  0  0  0
 45 33  1  0  0  0  0
 46 34  1  0  0  0  0
 46 36  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0200548

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(=O)OC1C=C2C(CCC3(C)C4(C)C(CC5=C4NC4=C5C=C5CC6C(=CC(C)(C)OC6(C)C)C5=C4)CCC23O)OC1C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C39H51NO6/c1-20(41)44-31-18-28-30(45-33(31)35(4,5)42)11-12-37(8)38(9)22(10-13-39(28,37)43)16-25-24-14-21-15-27-26(19-34(2,3)46-36(27,6)7)23(21)17-29(24)40-32(25)38/h14,17-19,22,27,30-31,33,40,42-43H,10-13,15-16H2,1-9H3

> <INCHI_KEY>
PGYSJEQVCATFBQ-UHFFFAOYSA-N

> <FORMULA>
C39H51NO6

> <MOLECULAR_WEIGHT>
629.8253

> <EXACT_MASS>
629.371638369

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
74.82651436296125

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
12-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-7,24-dioxa-31-azaoctacyclo[15.14.0.0²,¹⁵.0³,¹².0⁶,¹¹.0¹⁸,³⁰.0²⁰,²⁸.0²²,²⁷]hentriaconta-1(17),10,18(30),19,26,28-hexaen-9-yl acetate

> <ALOGPS_LOGP>
6.16

> <JCHEM_LOGP>
5.1249896623333315

> <ALOGPS_LOGS>
-6.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.348608728093065

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.611570040393485

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1357150032455516

> <JCHEM_POLAR_SURFACE_AREA>
101.01000000000002

> <JCHEM_REFRACTIVITY>
178.79439999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.48e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
12-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-7,24-dioxa-31-azaoctacyclo[15.14.0.0²,¹⁵.0³,¹².0⁶,¹¹.0¹⁸,³⁰.0²⁰,²⁸.0²²,²⁷]hentriaconta-1(17),10,18(30),19,26,28-hexaen-9-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-14   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-14         0                                  
HETATM    1  C   UNK     0      -1.298 -17.835   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      15.229 -11.136   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      17.019 -11.982   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.706 -11.101   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -3.308 -13.732   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      15.694 -16.817   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      17.322 -15.691   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.457 -14.141   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       6.081 -14.288   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.035 -17.959   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       2.826 -12.539   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       4.142 -13.340   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       2.720 -17.158   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      10.564 -16.863   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.368 -16.634   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.839 -17.729   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      10.635 -13.784   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.089 -15.557   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      14.085 -12.751   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.614 -17.035   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      11.915 -16.124   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.386 -17.220   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.951 -14.585   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.248 -16.063   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.773 -16.505   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.426 -14.143   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      14.302 -15.409   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.440 -14.818   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.284 -14.523   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.475 -13.278   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -1.227 -14.756   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       6.897 -15.238   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.191 -13.217   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      15.619 -12.625   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      -2.507 -12.416   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      15.837 -15.284   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       4.106 -14.880   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       5.422 -15.680   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.755 -15.618   0.000  0.00  0.00           C+0
HETATM   40  N   UNK     0       7.831 -14.014   0.000  0.00  0.00           N+0
HETATM   41  O   UNK     0      -3.965 -17.774   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -3.822 -11.615   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       1.404 -16.357   0.000  0.00  0.00           O+0
HETATM   44  O   UNK     0      -2.578 -15.495   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       0.160 -12.478   0.000  0.00  0.00           O+0
HETATM   46  O   UNK     0      16.496 -13.892   0.000  0.00  0.00           O+0
CONECT    1   20                                                            
CONECT    2   34                                                            
CONECT    3   34                                                            
CONECT    4   35                                                            
CONECT    5   35                                                            
CONECT    6   36                                                            
CONECT    7   36                                                            
CONECT    8   37                                                            
CONECT    9   38                                                            
CONECT   10   13   22                                                       
CONECT   11   12   30                                                       
CONECT   12   11   37                                                       
CONECT   13   10   39                                                       
CONECT   14   21   24                                                       
CONECT   15   21   27                                                       
CONECT   16   22   25                                                       
CONECT   17   23   29                                                       
CONECT   18   28   31                                                       
CONECT   19   26   34                                                       
CONECT   20    1   41   44                                                  
CONECT   21   14   15   23                                                  
CONECT   22   10   16   38                                                  
CONECT   23   17   21   26                                                  
CONECT   24   14   25   29                                                  
CONECT   25   16   24   32                                                  
CONECT   26   19   23   27                                                  
CONECT   27   15   26   36                                                  
CONECT   28   18   30   39                                                  
CONECT   29   17   24   40                                                  
CONECT   30   11   28   45                                                  
CONECT   31   18   33   44                                                  
CONECT   32   25   38   40                                                  
CONECT   33   31   35   45                                                  
CONECT   34    2    3   19   46                                             
CONECT   35    4    5   33   42                                             
CONECT   36    6    7   27   46                                             
CONECT   37    8   12   38   39                                             
CONECT   38    9   22   32   37                                             
CONECT   39   13   28   37   43                                             
CONECT   40   29   32                                                       
CONECT   41   20                                                            
CONECT   42   35                                                            
CONECT   43   39                                                            
CONECT   44   20   31                                                       
CONECT   45   30   33                                                       
CONECT   46   34   36                                                       
MASTER        0    0    0    0    0    0    0    0   46    0  106    0
END

View in JSmol

Synonyms

Value	Source
9-L-Serinepolypeptin a	HMDB
9-L-Serinepolypeptin a, 9ci	HMDB
Antibiotic NLF-II	HMDB
NLF-II	HMDB
Permycin a	HMDB
Polypeptin a, 9-L-serine	HMDB
12-Hydroxy-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-7,24-dioxa-31-azaoctacyclo[15.14.0.0²,¹⁵.0³,¹².0⁶,¹¹.0¹⁸,³⁰.0²⁰,²⁸.0²²,²⁷]hentriaconta-1(17),10,18(30),19,26,28-hexaen-9-yl acetic acid	Generator

Chemical Formula

C₃₉H₅₁NO₆

Average Mass

629.8253 Da

Monoisotopic Mass

629.37164 Da

IUPAC Name

Traditional Name

CAS Registry Number

Not Available

SMILES

CC(=O)OC1C=C2C(CCC3(C)C4(C)C(CC5=C4NC4=C5C=C5CC6C(=CC(C)(C)OC6(C)C)C5=C4)CCC23O)OC1C(C)(C)O

InChI Identifier

InChI=1S/C39H51NO6/c1-20(41)44-31-18-28-30(45-33(31)35(4,5)42)11-12-37(8)38(9)22(10-13-39(28,37)43)16-25-24-14-21-15-27-26(19-34(2,3)46-36(27,6)7)23(21)17-29(24)40-32(25)38/h14,17-19,22,27,30-31,33,40,42-43H,10-13,15-16H2,1-9H3

InChI Key

PGYSJEQVCATFBQ-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Penicillium janthinellum	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as cyclic depsipeptides. These are natural or synthetic compounds having sequences of amino and hydroxy carboxylic acid residues (usually α-amino and α-hydroxy acids) connected in a ring. The residues are commonly but not necessarily regularly alternating.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Depsipeptides

Direct Parent

Cyclic depsipeptides

Alternative Parents

Substituents

Cyclic depsipeptide
Macrolide lactam
Alpha-amino acid ester
Macrolactam
Macrolide
Alpha-amino acid or derivatives
Monocyclic benzene moiety
Benzenoid
Amino acid or derivatives
Secondary carboxylic acid amide
Carboxamide group
Carboxylic acid ester
Lactam
Lactone
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Oxacycle
Monocarboxylic acid or derivatives
Organonitrogen compound
Organooxygen compound
Organopnictogen compound
Primary alcohol
Organic oxygen compound
Primary amine
Carbonyl group
Alcohol
Organic oxide
Hydrocarbon derivative
Amine
Primary aliphatic amine
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic 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	6.16	ALOGPS
logP	5.12	ChemAxon
logS	-6.4	ALOGPS
pKa (Strongest Acidic)	13.61	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	101.01 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	178.79 m³·mol⁻¹	ChemAxon
Polarizability	74.83 Å³	ChemAxon
Number of Rings	8	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0030527

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

FDB002399

KNApSAcK ID

C00018214

Chemspider ID

151019

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

172928

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 12-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-7,24-dioxa-31-azaoctacyclo[15.14.0.0²,¹⁵.0³,¹².0⁶,¹¹.0¹⁸,³⁰.0²⁰,²⁸.0²²,²⁷]hentriaconta-1(17),10,18,20(28),26,29-hexaen-9-yl acetate (NP0200548)

MOL for NP0200548 (12-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-7,24-dioxa-31-azaoctacyclo[15.14.0.0²,¹⁵.0³,¹².0⁶,¹¹.0¹⁸,³⁰.0²⁰,²⁸.0²²,²⁷]hentriaconta-1(17),10,18,20(28),26,29-hexaen-9-yl acetate)

3D MOL for NP0200548 (12-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-7,24-dioxa-31-azaoctacyclo[15.14.0.0²,¹⁵.0³,¹².0⁶,¹¹.0¹⁸,³⁰.0²⁰,²⁸.0²²,²⁷]hentriaconta-1(17),10,18,20(28),26,29-hexaen-9-yl acetate)

3D SDF for NP0200548 (12-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-7,24-dioxa-31-azaoctacyclo[15.14.0.0²,¹⁵.0³,¹².0⁶,¹¹.0¹⁸,³⁰.0²⁰,²⁸.0²²,²⁷]hentriaconta-1(17),10,18,20(28),26,29-hexaen-9-yl acetate)

3D-SDF for NP0200548 (12-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-7,24-dioxa-31-azaoctacyclo[15.14.0.0²,¹⁵.0³,¹².0⁶,¹¹.0¹⁸,³⁰.0²⁰,²⁸.0²²,²⁷]hentriaconta-1(17),10,18,20(28),26,29-hexaen-9-yl acetate)

PDB for NP0200548 (12-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-7,24-dioxa-31-azaoctacyclo[15.14.0.0²,¹⁵.0³,¹².0⁶,¹¹.0¹⁸,³⁰.0²⁰,²⁸.0²²,²⁷]hentriaconta-1(17),10,18,20(28),26,29-hexaen-9-yl acetate)

3D PDB for NP0200548 (12-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-7,24-dioxa-31-azaoctacyclo[15.14.0.0²,¹⁵.0³,¹².0⁶,¹¹.0¹⁸,³⁰.0²⁰,²⁸.0²²,²⁷]hentriaconta-1(17),10,18,20(28),26,29-hexaen-9-yl acetate)

SMILES for NP0200548 (12-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-7,24-dioxa-31-azaoctacyclo[15.14.0.0²,¹⁵.0³,¹².0⁶,¹¹.0¹⁸,³⁰.0²⁰,²⁸.0²²,²⁷]hentriaconta-1(17),10,18,20(28),26,29-hexaen-9-yl acetate)

INCHI for NP0200548 (12-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-7,24-dioxa-31-azaoctacyclo[15.14.0.0²,¹⁵.0³,¹².0⁶,¹¹.0¹⁸,³⁰.0²⁰,²⁸.0²²,²⁷]hentriaconta-1(17),10,18,20(28),26,29-hexaen-9-yl acetate)

Structure for NP0200548 (12-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-7,24-dioxa-31-azaoctacyclo[15.14.0.0²,¹⁵.0³,¹².0⁶,¹¹.0¹⁸,³⁰.0²⁰,²⁸.0²²,²⁷]hentriaconta-1(17),10,18,20(28),26,29-hexaen-9-yl acetate)

3D Structure for NP0200548 (12-hydroxy-8-(2-hydroxypropan-2-yl)-2,3,23,23,25,25-hexamethyl-7,24-dioxa-31-azaoctacyclo[15.14.0.0²,¹⁵.0³,¹².0⁶,¹¹.0¹⁸,³⁰.0²⁰,²⁸.0²²,²⁷]hentriaconta-1(17),10,18,20(28),26,29-hexaen-9-yl acetate)