NP-MRD: Showing NP-Card for (1r,4s,7s,10s,14s)-5,12-dihydroxy-4-[(2s)-4-hydroxybutan-2-yl]-10-[(2r,5s)-5-methoxyoctan-2-yl]-1,3,7,11,11,14-hexamethyl-9-oxa-16-thia-3,6,13,18-tetraazabicyclo[13.2.1]octadeca-5,12,15(18)-triene-2,8-dione (NP0206396)

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Record Information

Version

2.0

Created at

2022-09-05 02:37:41 UTC

Updated at

2022-09-05 02:37:41 UTC

NP-MRD ID

NP0206396

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(1r,4s,7s,10s,14s)-5,12-dihydroxy-4-[(2s)-4-hydroxybutan-2-yl]-10-[(2r,5s)-5-methoxyoctan-2-yl]-1,3,7,11,11,14-hexamethyl-9-oxa-16-thia-3,6,13,18-tetraazabicyclo[13.2.1]octadeca-5,12,15(18)-triene-2,8-dione

Description

Halipeptin 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. Based on a literature review very few articles have been published on Halipeptin A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052204372D          

 43 44  0  0  1  0            999 V2000
   -2.8579   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3394   -3.8031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6252   -5.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4383   -5.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9280   -7.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0319   -7.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2069   -7.3846    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6044   -4.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9918   -3.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    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  1  0  0  0  0
  7  8  1  1  0  0  0
  9  7  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  6  0  0  0
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 15 16  2  0  0  0  0
 16 17  1  4  0  0  0
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 18 19  1  1  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
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 34 35  1  6  0  0  0
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 36 37  2  0  0  0  0
 37 38  1  4  0  0  0
 37 39  1  0  0  0  0
  9 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
  4 42  1  1  0  0  0
 42 43  1  0  0  0  0
M  END

     RDKit          3D

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 43 97  1  0
M  END


  Mrv1652309052204372D          

 43 44  0  0  1  0            999 V2000
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   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0000   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -3.3000    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3394   -3.8031    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013   -4.5375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6252   -5.2881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4383   -5.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9656   -5.7831    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -6.6000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9280   -7.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0319   -7.3846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2069   -7.3846    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6044   -4.0962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9918   -3.4254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    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  1  0  0  0  0
  7  8  1  1  0  0  0
  9  7  1  1  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  6  0  0  0
 13 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  4  0  0  0
 16 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  1  1  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  1  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
 28 33  1  0  0  0  0
 32 34  1  0  0  0  0
 34 35  1  6  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  4  0  0  0
 37 39  1  0  0  0  0
  9 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
  4 42  1  1  0  0  0
 42 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0206396

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC[C@@H](CC[C@@H](C)[C@@H]1OC(=O)[C@H](C)N=C(O)[C@H]([C@@H](C)CCO)N(C)C(=O)[C@]2(C)CSC(=N2)[C@H](C)N=C(O)C1(C)C)OC

> <INCHI_IDENTIFIER>
InChI=1S/C31H54N4O7S/c1-11-12-22(41-10)14-13-19(3)24-30(6,7)28(39)33-20(4)26-34-31(8,17-43-26)29(40)35(9)23(18(2)15-16-36)25(37)32-21(5)27(38)42-24/h18-24,36H,11-17H2,1-10H3,(H,32,37)(H,33,39)/t18-,19+,20-,21-,22-,23-,24-,31-/m0/s1

> <INCHI_KEY>
YPKOTXFXOPMNCS-LCNRRXELSA-N

> <FORMULA>
C31H54N4O7S

> <MOLECULAR_WEIGHT>
626.85

> <EXACT_MASS>
626.371321269

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
69.25253852385313

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,4S,7S,10S,14S)-5,12-dihydroxy-4-[(2S)-4-hydroxybutan-2-yl]-10-[(2R,5S)-5-methoxyoctan-2-yl]-1,3,7,11,11,14-hexamethyl-9-oxa-16-thia-3,6,13,18-tetraazabicyclo[13.2.1]octadeca-5,12,15(18)-triene-2,8-dione

> <JCHEM_LOGP>
2.9300198087931126

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
4.304863687844612

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.47228664276007

> <JCHEM_PKA_STRONGEST_BASIC>
6.822959859354449

> <JCHEM_POLAR_SURFACE_AREA>
153.60999999999999

> <JCHEM_REFRACTIVITY>
167.62230000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(1R,4S,7S,10S,14S)-5,12-dihydroxy-4-[(2S)-4-hydroxybutan-2-yl]-10-[(2R,5S)-5-methoxyoctan-2-yl]-1,3,7,11,11,14-hexamethyl-9-oxa-16-thia-3,6,13,18-tetraazabicyclo[13.2.1]octadeca-5,12,15(18)-triene-2,8-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      -5.335  -6.160   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -2.667  -6.160   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -0.000  -6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.667  -6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       5.335  -3.080   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0       6.668  -6.930   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       9.967  -7.099   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       9.336  -8.470   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.500  -9.871   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.018  -9.611   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      13.003 -10.795   0.000  0.00  0.00           O+0
HETATM   24  N   UNK     0       9.336 -10.010   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      10.669 -12.320   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       8.002 -12.320   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.199 -13.289   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.526 -13.785   0.000  0.00  0.00           C+0
HETATM   31  S   UNK     0       5.986 -13.785   0.000  0.00  0.00           S+0
HETATM   32  C   UNK     0       5.335 -12.320   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0       6.668 -11.550   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0       4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.667 -12.320   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0       4.001 -10.010   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       1.334 -10.010   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       1.128  -7.646   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       1.851  -6.394   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      -1.334  -8.470   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5   42                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   39                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   24                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22                                                            
CONECT   24   18   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30   33                                             
CONECT   29   28                                                            
CONECT   30   28   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32   28                                                       
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37    9   40   41                                             
CONECT   40   39                                                            
CONECT   41   39                                                            
CONECT   42    4   43                                                       
CONECT   43   42                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   88    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₅₄N₄O₇S

Average Mass

626.8500 Da

Monoisotopic Mass

626.37132 Da

IUPAC Name

(1R,4S,7S,10S,14S)-5,12-dihydroxy-4-[(2S)-4-hydroxybutan-2-yl]-10-[(2R,5S)-5-methoxyoctan-2-yl]-1,3,7,11,11,14-hexamethyl-9-oxa-16-thia-3,6,13,18-tetraazabicyclo[13.2.1]octadeca-5,12,15(18)-triene-2,8-dione

Traditional Name

CAS Registry Number

Not Available

SMILES

CCC[C@@H](CC[C@@H](C)[C@@H]1OC(=O)[C@H](C)N=C(O)[C@H]([C@@H](C)CCO)N(C)C(=O)[C@]2(C)CSC(=N2)[C@H](C)N=C(O)C1(C)C)OC

InChI Identifier

InChI=1S/C31H54N4O7S/c1-11-12-22(41-10)14-13-19(3)24-30(6,7)28(39)33-20(4)26-34-31(8,17-43-26)29(40)35(9)23(18(2)15-16-36)25(37)32-21(5)27(38)42-24/h18-24,36H,11-17H2,1-10H3,(H,32,37)(H,33,39)/t18-,19+,20-,21-,22-,23-,24-,31-/m0/s1

InChI Key

YPKOTXFXOPMNCS-LCNRRXELSA-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
Alpha-amino acid ester
Macrolactam
Alpha-amino acid or derivatives
Imidothiolactone
Meta-thiazoline
Tertiary carboxylic acid amide
Carboxamide group
Carboxylic acid ester
Lactam
Lactone
Secondary carboxylic acid amide
Oxacycle
Azacycle
Carboxylic acid derivative
Organoheterocyclic compound
Dialkyl ether
Ether
Organic 1,3-dipolar compound
Monocarboxylic acid or derivatives
Propargyl-type 1,3-dipolar organic compound
Carbonyl group
Alcohol
Organic nitrogen compound
Organic oxide
Hydrocarbon derivative
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Primary alcohol
Organopnictogen compound
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic 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	2.93	ChemAxon
pKa (Strongest Acidic)	3.47	ChemAxon
pKa (Strongest Basic)	6.82	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	153.61 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	167.62 m³·mol⁻¹	ChemAxon
Polarizability	69.25 Å³	ChemAxon
Number of Rings	2	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

8614383

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

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PubChem Compound

10438962

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References

General References

LOTUS database [Link]

Showing NP-Card for (1r,4s,7s,10s,14s)-5,12-dihydroxy-4-[(2s)-4-hydroxybutan-2-yl]-10-[(2r,5s)-5-methoxyoctan-2-yl]-1,3,7,11,11,14-hexamethyl-9-oxa-16-thia-3,6,13,18-tetraazabicyclo[13.2.1]octadeca-5,12,15(18)-triene-2,8-dione (NP0206396)

MOL for NP0206396 ((1r,4s,7s,10s,14s)-5,12-dihydroxy-4-[(2s)-4-hydroxybutan-2-yl]-10-[(2r,5s)-5-methoxyoctan-2-yl]-1,3,7,11,11,14-hexamethyl-9-oxa-16-thia-3,6,13,18-tetraazabicyclo[13.2.1]octadeca-5,12,15(18)-triene-2,8-dione)

3D MOL for NP0206396 ((1r,4s,7s,10s,14s)-5,12-dihydroxy-4-[(2s)-4-hydroxybutan-2-yl]-10-[(2r,5s)-5-methoxyoctan-2-yl]-1,3,7,11,11,14-hexamethyl-9-oxa-16-thia-3,6,13,18-tetraazabicyclo[13.2.1]octadeca-5,12,15(18)-triene-2,8-dione)

3D SDF for NP0206396 ((1r,4s,7s,10s,14s)-5,12-dihydroxy-4-[(2s)-4-hydroxybutan-2-yl]-10-[(2r,5s)-5-methoxyoctan-2-yl]-1,3,7,11,11,14-hexamethyl-9-oxa-16-thia-3,6,13,18-tetraazabicyclo[13.2.1]octadeca-5,12,15(18)-triene-2,8-dione)

3D-SDF for NP0206396 ((1r,4s,7s,10s,14s)-5,12-dihydroxy-4-[(2s)-4-hydroxybutan-2-yl]-10-[(2r,5s)-5-methoxyoctan-2-yl]-1,3,7,11,11,14-hexamethyl-9-oxa-16-thia-3,6,13,18-tetraazabicyclo[13.2.1]octadeca-5,12,15(18)-triene-2,8-dione)

PDB for NP0206396 ((1r,4s,7s,10s,14s)-5,12-dihydroxy-4-[(2s)-4-hydroxybutan-2-yl]-10-[(2r,5s)-5-methoxyoctan-2-yl]-1,3,7,11,11,14-hexamethyl-9-oxa-16-thia-3,6,13,18-tetraazabicyclo[13.2.1]octadeca-5,12,15(18)-triene-2,8-dione)

3D PDB for NP0206396 ((1r,4s,7s,10s,14s)-5,12-dihydroxy-4-[(2s)-4-hydroxybutan-2-yl]-10-[(2r,5s)-5-methoxyoctan-2-yl]-1,3,7,11,11,14-hexamethyl-9-oxa-16-thia-3,6,13,18-tetraazabicyclo[13.2.1]octadeca-5,12,15(18)-triene-2,8-dione)

SMILES for NP0206396 ((1r,4s,7s,10s,14s)-5,12-dihydroxy-4-[(2s)-4-hydroxybutan-2-yl]-10-[(2r,5s)-5-methoxyoctan-2-yl]-1,3,7,11,11,14-hexamethyl-9-oxa-16-thia-3,6,13,18-tetraazabicyclo[13.2.1]octadeca-5,12,15(18)-triene-2,8-dione)

INCHI for NP0206396 ((1r,4s,7s,10s,14s)-5,12-dihydroxy-4-[(2s)-4-hydroxybutan-2-yl]-10-[(2r,5s)-5-methoxyoctan-2-yl]-1,3,7,11,11,14-hexamethyl-9-oxa-16-thia-3,6,13,18-tetraazabicyclo[13.2.1]octadeca-5,12,15(18)-triene-2,8-dione)

Structure for NP0206396 ((1r,4s,7s,10s,14s)-5,12-dihydroxy-4-[(2s)-4-hydroxybutan-2-yl]-10-[(2r,5s)-5-methoxyoctan-2-yl]-1,3,7,11,11,14-hexamethyl-9-oxa-16-thia-3,6,13,18-tetraazabicyclo[13.2.1]octadeca-5,12,15(18)-triene-2,8-dione)

3D Structure for NP0206396 ((1r,4s,7s,10s,14s)-5,12-dihydroxy-4-[(2s)-4-hydroxybutan-2-yl]-10-[(2r,5s)-5-methoxyoctan-2-yl]-1,3,7,11,11,14-hexamethyl-9-oxa-16-thia-3,6,13,18-tetraazabicyclo[13.2.1]octadeca-5,12,15(18)-triene-2,8-dione)