NP-MRD: Showing NP-Card for 2-{15-[9-(3,5-dibromo-4-hydroxyphenyl)nona-2,4,6,8-tetraenamido]-5,8,11,14-tetrahydroxy-9-(c-hydroxycarbonimidoylmethyl)-12-isopropyl-16-methyl-2-oxo-3-(sec-butyl)-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-6-yl}ethanimidic acid (NP0168094)

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Record Information

Version

2.0

Created at

2022-09-03 03:48:29 UTC

Updated at

2022-09-03 03:48:29 UTC

NP-MRD ID

NP0168094

Secondary Accession Numbers

None

Natural Product Identification

Common Name

2-{15-[9-(3,5-dibromo-4-hydroxyphenyl)nona-2,4,6,8-tetraenamido]-5,8,11,14-tetrahydroxy-9-(c-hydroxycarbonimidoylmethyl)-12-isopropyl-16-methyl-2-oxo-3-(sec-butyl)-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-6-yl}ethanimidic acid

Description

2-[3-(Butan-2-yl)-15-[9-(3,5-dibromo-4-hydroxyphenyl)nona-2,4,6,8-tetraenamido]-5,8,11,14-tetrahydroxy-9-[(C-hydroxycarbonimidoyl)methyl]-16-methyl-2-oxo-12-(propan-2-yl)-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-6-yl]ethanimidic 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. 2-{15-[9-(3,5-dibromo-4-hydroxyphenyl)nona-2,4,6,8-tetraenamido]-5,8,11,14-tetrahydroxy-9-(c-hydroxycarbonimidoylmethyl)-12-isopropyl-16-methyl-2-oxo-3-(sec-butyl)-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-6-yl}ethanimidic acid is found in Pseudoalteromonas piscicida. Based on a literature review very few articles have been published on 2-[3-(butan-2-yl)-15-[9-(3,5-dibromo-4-hydroxyphenyl)nona-2,4,6,8-tetraenamido]-5,8,11,14-tetrahydroxy-9-[(C-hydroxycarbonimidoyl)methyl]-16-methyl-2-oxo-12-(propan-2-yl)-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-6-yl]ethanimidic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032205482D          

 57 58  0  0  0  0            999 V2000
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   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
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592  -10.3125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -10.3125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302  -11.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013  -10.3125    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3789   -1.9912    0.0000 O   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
  3  5  1  0  0  0  0
  6  5  1  4  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  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
 11 13  1  0  0  0  0
 14  9  1  4  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 22 17  1  4  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 29 25  1  4  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 36 34  1  4  0  0  0
 36 37  2  0  0  0  0
 38 37  1  4  0  0  0
 38 39  2  0  0  0  0
 40 39  1  4  0  0  0
 40 41  2  0  0  0  0
 42 41  1  4  0  0  0
 42 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  2  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 46 48  2  0  0  0  0
 48 49  1  0  0  0  0
 48 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  2  0  0  0  0
 44 52  1  0  0  0  0
 32 53  1  0  0  0  0
 53 54  1  0  0  0  0
 53 55  1  0  0  0  0
 55 56  1  0  0  0  0
  5 56  1  0  0  0  0
 56 57  2  0  0  0  0
M  END

     RDKit          3D

106107  0  0  0  0  0  0  0  0999 V2000
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   -7.2710    0.3679    0.6509 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6368   -0.0793    0.3624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5971   -0.6344    1.5146 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.1784   -1.9862    1.2572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0088   -2.4555   -0.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5836   -1.7580   -1.1667 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.8681   -0.2468    2.0830 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.5102    0.0241    3.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
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   13.5726   -1.8144   -1.9919 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3802   -2.3162   -2.9741 O   0  0  0  0  0  0  0  0  0  0  0  0
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   11.4079   -2.7531   -3.6489 Br  0  0  0  0  0  0  0  0  0  0  0  0
   11.3816   -1.4017   -1.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1225    0.7720   -0.8175 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -7.0380   -0.4083    2.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0838    0.6892    1.5746 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


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M  END
> <DATABASE_ID>
NP0168094

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C1N=C(O)C(CC(O)=N)N=C(O)C(CC(O)=N)N=C(O)C(N=C(O)C(NC(=O)C=CC=CC=CC=CC2=CC(Br)=C(O)C(Br)=C2)C(C)OC1=O)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C38H49Br2N7O10/c1-6-20(4)31-38(56)57-21(5)32(45-29(50)14-12-10-8-7-9-11-13-22-15-23(39)33(51)24(40)16-22)37(55)46-30(19(2)3)36(54)44-25(17-27(41)48)34(52)43-26(18-28(42)49)35(53)47-31/h7-16,19-21,25-26,30-32,51H,6,17-18H2,1-5H3,(H2,41,48)(H2,42,49)(H,43,52)(H,44,54)(H,45,50)(H,46,55)(H,47,53)

> <INCHI_KEY>
HZIJHQGDRVSUDK-UHFFFAOYSA-N

> <FORMULA>
C38H49Br2N7O10

> <MOLECULAR_WEIGHT>
923.657

> <EXACT_MASS>
921.190767

> <JCHEM_ACCEPTOR_COUNT>
15

> <JCHEM_ATOM_COUNT>
106

> <JCHEM_AVERAGE_POLARIZABILITY>
88.0075176560272

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[3-(butan-2-yl)-15-[9-(3,5-dibromo-4-hydroxyphenyl)nona-2,4,6,8-tetraenamido]-5,8,11,14-tetrahydroxy-9-[(C-hydroxycarbonimidoyl)methyl]-16-methyl-2-oxo-12-(propan-2-yl)-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-6-yl]ethanimidic acid

> <ALOGPS_LOGP>
3.95

> <JCHEM_LOGP>
3.891685222154484

> <ALOGPS_LOGS>
-4.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.096477506081652

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.101458622345902

> <JCHEM_PKA_STRONGEST_BASIC>
12.731742892304595

> <JCHEM_POLAR_SURFACE_AREA>
294.15

> <JCHEM_REFRACTIVITY>
242.4669000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{15-[9-(3,5-dibromo-4-hydroxyphenyl)nona-2,4,6,8-tetraenamido]-5,8,11,14-tetrahydroxy-9-(C-hydroxycarbonimidoylmethyl)-12-isopropyl-16-methyl-2-oxo-3-(sec-butyl)-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-6-yl}ethanimidic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 03-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   03-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.000  -1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -0.000  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0       0.000   0.000   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -0.000   4.620   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      -1.334   3.850   0.000  0.00  0.00           N+0
HETATM   13  O   UNK     0      -0.000   6.160   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0       2.667   1.540   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335   3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668   3.850   0.000  0.00  0.00           C+0
HETATM   20  N   UNK     0       6.668   5.390   0.000  0.00  0.00           N+0
HETATM   21  O   UNK     0       8.002   3.080   0.000  0.00  0.00           O+0
HETATM   22  N   UNK     0       6.668   2.310   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0       6.668  -0.770   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0       5.335  -4.620   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.336 -11.550   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      10.669 -12.320   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      10.669 -13.860   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      12.003 -14.630   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      12.003 -16.170   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      13.337 -16.940   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      13.337 -18.480   0.000  0.00  0.00           C+0
HETATM   47 Br   UNK     0      14.670 -19.250   0.000  0.00  0.00          Br+0
HETATM   48  C   UNK     0      12.003 -19.250   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      12.003 -20.790   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      10.669 -18.480   0.000  0.00  0.00           C+0
HETATM   51 Br   UNK     0       9.336 -19.250   0.000  0.00  0.00          Br+0
HETATM   52  C   UNK     0      10.669 -16.940   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0       2.667  -3.080   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0       0.707  -3.717   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   56                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   14                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11                                                            
CONECT   14    9   15                                                       
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   22                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19                                                            
CONECT   22   17   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   29                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   25   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   53                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44                                                       
CONECT   44   43   45   52                                                  
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   44                                                       
CONECT   53   32   54   55                                                  
CONECT   54   53                                                            
CONECT   55   53   56                                                       
CONECT   56   55    5   57                                                  
CONECT   57   56                                                            
MASTER        0    0    0    0    0    0    0    0   57    0  116    0
END

View in JSmol

Synonyms

Value	Source
2-[3-(Butan-2-yl)-15-[9-(3,5-dibromo-4-hydroxyphenyl)nona-2,4,6,8-tetraenamido]-5,8,11,14-tetrahydroxy-9-[(C-hydroxycarbonimidoyl)methyl]-16-methyl-2-oxo-12-(propan-2-yl)-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-6-yl]ethanimidate	Generator

Chemical Formula

C₃₈H₄₉Br₂N₇O₁₀

Average Mass

923.6570 Da

Monoisotopic Mass

921.19077 Da

IUPAC Name

2-[3-(butan-2-yl)-15-[9-(3,5-dibromo-4-hydroxyphenyl)nona-2,4,6,8-tetraenamido]-5,8,11,14-tetrahydroxy-9-[(C-hydroxycarbonimidoyl)methyl]-16-methyl-2-oxo-12-(propan-2-yl)-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-6-yl]ethanimidic acid

Traditional Name

2-{15-[9-(3,5-dibromo-4-hydroxyphenyl)nona-2,4,6,8-tetraenamido]-5,8,11,14-tetrahydroxy-9-(C-hydroxycarbonimidoylmethyl)-12-isopropyl-16-methyl-2-oxo-3-(sec-butyl)-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-6-yl}ethanimidic acid

CAS Registry Number

Not Available

SMILES

CCC(C)C1N=C(O)C(CC(O)=N)N=C(O)C(CC(O)=N)N=C(O)C(N=C(O)C(NC(=O)C=CC=CC=CC=CC2=CC(Br)=C(O)C(Br)=C2)C(C)OC1=O)C(C)C

InChI Identifier

InChI=1S/C38H49Br2N7O10/c1-6-20(4)31-38(56)57-21(5)32(45-29(50)14-12-10-8-7-9-11-13-22-15-23(39)33(51)24(40)16-22)37(55)46-30(19(2)3)36(54)44-25(17-27(41)48)34(52)43-26(18-28(42)49)35(53)47-31/h7-16,19-21,25-26,30-32,51H,6,17-18H2,1-5H3,(H2,41,48)(H2,42,49)(H,43,52)(H,44,54)(H,45,50)(H,46,55)(H,47,53)

InChI Key

HZIJHQGDRVSUDK-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
Pseudoalteromonas piscicida	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
N-acyl-alpha amino acid or derivatives
Macrolactam
Alpha-amino acid ester
Alpha-amino acid or derivatives
Styrene
2-bromophenol
2-halophenol
Phenol
Halobenzene
Bromobenzene
Benzenoid
N-acyl-amine
Monocyclic benzene moiety
Aryl halide
Aryl bromide
Secondary carboxylic acid amide
Primary carboxylic acid amide
Lactone
Lactam
Carboxylic acid ester
Carboxamide group
Oxacycle
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Organobromide
Organohalogen compound
Carbonyl group
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	3.95	ALOGPS
logP	3.89	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	-1.1	ChemAxon
pKa (Strongest Basic)	12.73	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	15	ChemAxon
Hydrogen Donor Count	10	ChemAxon
Polar Surface Area	294.15 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	242.47 m³·mol⁻¹	ChemAxon
Polarizability	88.01 Å³	ChemAxon
Number of Rings	2	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

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

162816583

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 2-{15-[9-(3,5-dibromo-4-hydroxyphenyl)nona-2,4,6,8-tetraenamido]-5,8,11,14-tetrahydroxy-9-(c-hydroxycarbonimidoylmethyl)-12-isopropyl-16-methyl-2-oxo-3-(sec-butyl)-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-6-yl}ethanimidic acid (NP0168094)

MOL for NP0168094 (2-{15-[9-(3,5-dibromo-4-hydroxyphenyl)nona-2,4,6,8-tetraenamido]-5,8,11,14-tetrahydroxy-9-(c-hydroxycarbonimidoylmethyl)-12-isopropyl-16-methyl-2-oxo-3-(sec-butyl)-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-6-yl}ethanimidic acid)

3D MOL for NP0168094 (2-{15-[9-(3,5-dibromo-4-hydroxyphenyl)nona-2,4,6,8-tetraenamido]-5,8,11,14-tetrahydroxy-9-(c-hydroxycarbonimidoylmethyl)-12-isopropyl-16-methyl-2-oxo-3-(sec-butyl)-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-6-yl}ethanimidic acid)

3D SDF for NP0168094 (2-{15-[9-(3,5-dibromo-4-hydroxyphenyl)nona-2,4,6,8-tetraenamido]-5,8,11,14-tetrahydroxy-9-(c-hydroxycarbonimidoylmethyl)-12-isopropyl-16-methyl-2-oxo-3-(sec-butyl)-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-6-yl}ethanimidic acid)

3D-SDF for NP0168094 (2-{15-[9-(3,5-dibromo-4-hydroxyphenyl)nona-2,4,6,8-tetraenamido]-5,8,11,14-tetrahydroxy-9-(c-hydroxycarbonimidoylmethyl)-12-isopropyl-16-methyl-2-oxo-3-(sec-butyl)-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-6-yl}ethanimidic acid)

PDB for NP0168094 (2-{15-[9-(3,5-dibromo-4-hydroxyphenyl)nona-2,4,6,8-tetraenamido]-5,8,11,14-tetrahydroxy-9-(c-hydroxycarbonimidoylmethyl)-12-isopropyl-16-methyl-2-oxo-3-(sec-butyl)-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-6-yl}ethanimidic acid)

3D PDB for NP0168094 (2-{15-[9-(3,5-dibromo-4-hydroxyphenyl)nona-2,4,6,8-tetraenamido]-5,8,11,14-tetrahydroxy-9-(c-hydroxycarbonimidoylmethyl)-12-isopropyl-16-methyl-2-oxo-3-(sec-butyl)-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-6-yl}ethanimidic acid)

SMILES for NP0168094 (2-{15-[9-(3,5-dibromo-4-hydroxyphenyl)nona-2,4,6,8-tetraenamido]-5,8,11,14-tetrahydroxy-9-(c-hydroxycarbonimidoylmethyl)-12-isopropyl-16-methyl-2-oxo-3-(sec-butyl)-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-6-yl}ethanimidic acid)

INCHI for NP0168094 (2-{15-[9-(3,5-dibromo-4-hydroxyphenyl)nona-2,4,6,8-tetraenamido]-5,8,11,14-tetrahydroxy-9-(c-hydroxycarbonimidoylmethyl)-12-isopropyl-16-methyl-2-oxo-3-(sec-butyl)-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-6-yl}ethanimidic acid)

Structure for NP0168094 (2-{15-[9-(3,5-dibromo-4-hydroxyphenyl)nona-2,4,6,8-tetraenamido]-5,8,11,14-tetrahydroxy-9-(c-hydroxycarbonimidoylmethyl)-12-isopropyl-16-methyl-2-oxo-3-(sec-butyl)-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-6-yl}ethanimidic acid)

3D Structure for NP0168094 (2-{15-[9-(3,5-dibromo-4-hydroxyphenyl)nona-2,4,6,8-tetraenamido]-5,8,11,14-tetrahydroxy-9-(c-hydroxycarbonimidoylmethyl)-12-isopropyl-16-methyl-2-oxo-3-(sec-butyl)-1-oxa-4,7,10,13-tetraazacyclohexadeca-4,7,10,13-tetraen-6-yl}ethanimidic acid)