NP-MRD: Showing NP-Card for (3s,6s,9r,12s)-19-heptyl-5,8,11,14,17-pentahydroxy-3,12-diisopropyl-6-methyl-9-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-2-one (NP0180705)

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Record Information

Version

2.0

Created at

2022-09-03 19:06:38 UTC

Updated at

2022-09-03 19:06:38 UTC

NP-MRD ID

NP0180705

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3s,6s,9r,12s)-19-heptyl-5,8,11,14,17-pentahydroxy-3,12-diisopropyl-6-methyl-9-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-2-one

Description

Isariin G1 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 isariin G1.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032221062D          

 43 43  0  0  1  0            999 V2000
   -4.3490   -0.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6345    0.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9201   -0.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2056    0.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4911   -0.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7767    0.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0622   -0.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6523    0.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0226    0.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3349    1.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0993    2.1484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1576    1.3858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8947    1.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6583    1.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7697    0.7773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3106    2.0999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0742    1.7876    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9629    2.6050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6151    3.1102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1993    2.9174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7265    2.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1169    3.0195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4901    1.9804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6014    1.1630    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3650    0.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0173    1.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9059    2.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7809    1.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9491    0.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1855    0.9701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0605   -0.1596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4082   -0.6648    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5195   -1.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6446   -0.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5333    0.4650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9923   -0.8576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2287   -0.5453    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.6878   -1.8679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1036   -1.6751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5764   -1.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1860   -1.7772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8128   -0.7381    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  4  0  0  0
 13 14  1  0  0  0  0
 14 15  1  4  0  0  0
 14 16  2  0  0  0  0
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 17 18  1  6  0  0  0
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 18 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  4  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  4  0  0  0
 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 34 35  1  4  0  0  0
 34 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  6  0  0  0
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 38 40  1  0  0  0  0
 37 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
  8 43  1  0  0  0  0
M  END

     RDKit          3D

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 39 93  1  0
 39 94  1  0
 39 95  1  0
 40 96  1  0
 40 97  1  0
 40 98  1  0
M  END


  Mrv1652309032221062D          

 43 43  0  0  1  0            999 V2000
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   -2.9201   -0.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2056    0.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4911   -0.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7767    0.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0622   -0.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6523    0.1503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0226    0.6833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3349    1.4469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0993    2.1484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1576    1.3858    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8947    1.9071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6583    1.5948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7697    0.7773    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3106    2.0999    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0742    1.7876    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9629    2.6050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6151    3.1102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1993    2.9174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7265    2.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1169    3.0195    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4901    1.9804    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6014    1.1630    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.3650    0.8506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0173    1.3558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9059    2.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7809    1.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9491    0.6578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1855    0.9701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0605   -0.1596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4082   -0.6648    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5195   -1.4822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6446   -0.3525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5333    0.4650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9923   -0.8576    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2287   -0.5453    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3400   -1.3627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6878   -1.8679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1036   -1.6751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5764   -1.0504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1860   -1.7772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8128   -0.7381    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
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 12 13  1  4  0  0  0
 13 14  1  0  0  0  0
 14 15  1  4  0  0  0
 14 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  6  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  4  0  0  0
 21 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  6  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  1  0  0  0  0
 24 29  1  0  0  0  0
 29 30  1  4  0  0  0
 29 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  1  0  0  0
 32 34  1  0  0  0  0
 34 35  1  4  0  0  0
 34 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  6  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 37 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
  8 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0180705

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCC1CC(O)=NCC(O)=N[C@@H](C(C)C)C(O)=N[C@H](CC(C)C)C(O)=N[C@@H](C)C(O)=N[C@@H](C(C)C)C(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C31H55N5O7/c1-9-10-11-12-13-14-22-16-24(37)32-17-25(38)35-26(19(4)5)30(41)34-23(15-18(2)3)29(40)33-21(8)28(39)36-27(20(6)7)31(42)43-22/h18-23,26-27H,9-17H2,1-8H3,(H,32,37)(H,33,40)(H,34,41)(H,35,38)(H,36,39)/t21-,22?,23+,26-,27-/m0/s1

> <INCHI_KEY>
PKVYWDGNNJJGMX-YHMVSENMSA-N

> <FORMULA>
C31H55N5O7

> <MOLECULAR_WEIGHT>
609.809

> <EXACT_MASS>
609.410149131

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_POLARIZABILITY>
67.98735720460729

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6S,9R,12S)-19-heptyl-5,8,11,14,17-pentahydroxy-6-methyl-9-(2-methylpropyl)-3,12-bis(propan-2-yl)-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-2-one

> <JCHEM_LOGP>
6.483876287049039

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.8161330765599577

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.353972825222811

> <JCHEM_PKA_STRONGEST_BASIC>
2.4321917616221485

> <JCHEM_POLAR_SURFACE_AREA>
189.24999999999997

> <JCHEM_REFRACTIVITY>
163.76730000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6S,9R,12S)-19-heptyl-5,8,11,14,17-pentahydroxy-3,12-diisopropyl-6-methyl-9-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-2-one

> <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      -8.118  -0.489   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.784   0.281   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.451  -0.489   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.117   0.281   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.783  -0.489   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.450   0.281   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.116  -0.489   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.218   0.281   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.042   1.275   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.625   2.701   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -0.185   4.010   0.000  0.00  0.00           O+0
HETATM   12  N   UNK     0       2.161   2.587   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0       3.537   3.560   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.962   2.977   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       5.170   1.451   0.000  0.00  0.00           O+0
HETATM   16  N   UNK     0       6.180   3.920   0.000  0.00  0.00           N+0
HETATM   17  C   UNK     0       7.605   3.337   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       7.397   4.863   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       8.615   5.806   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.972   5.446   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.823   4.280   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       9.552   5.636   0.000  0.00  0.00           O+0
HETATM   23  N   UNK     0      10.248   3.697   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      10.456   2.171   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      11.881   1.588   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      13.099   2.531   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.891   4.057   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      14.524   1.948   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.238   1.228   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       7.813   1.811   0.000  0.00  0.00           O+0
HETATM   31  N   UNK     0       9.446  -0.298   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0       8.229  -1.241   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.436  -2.767   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       6.803  -0.658   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       6.595   0.868   0.000  0.00  0.00           O+0
HETATM   36  N   UNK     0       5.586  -1.601   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0       4.160  -1.018   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       4.368  -2.544   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.150  -3.487   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       5.793  -3.127   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       2.943  -1.961   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       2.214  -3.317   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0       1.517  -1.378   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   43                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17                                                       
CONECT   17   16   18   21                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   17   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26                                                            
CONECT   29   24   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38   41                                                  
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38                                                            
CONECT   41   37   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41    8                                                       
MASTER        0    0    0    0    0    0    0    0   43    0   86    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₁H₅₅N₅O₇

Average Mass

609.8090 Da

Monoisotopic Mass

609.41015 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCCCCCCC1CC(O)=NCC(O)=N[C@@H](C(C)C)C(O)=N[C@H](CC(C)C)C(O)=N[C@@H](C)C(O)=N[C@@H](C(C)C)C(=O)O1

InChI Identifier

InChI=1S/C31H55N5O7/c1-9-10-11-12-13-14-22-16-24(37)32-17-25(38)35-26(19(4)5)30(41)34-23(15-18(2)3)29(40)33-21(8)28(39)36-27(20(6)7)31(42)43-22/h18-23,26-27H,9-17H2,1-8H3,(H,32,37)(H,33,40)(H,34,41)(H,35,38)(H,36,39)/t21-,22?,23+,26-,27-/m0/s1

InChI Key

PKVYWDGNNJJGMX-YHMVSENMSA-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
Macrolactam
Alpha-amino acid ester
Alpha-amino acid or derivatives
Cyclic carboximidic acid
Lactone
Carboxylic acid ester
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Polyol
Monocarboxylic acid or derivatives
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic 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

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

23283230

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

44423144

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (3s,6s,9r,12s)-19-heptyl-5,8,11,14,17-pentahydroxy-3,12-diisopropyl-6-methyl-9-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-2-one (NP0180705)

MOL for NP0180705 ((3s,6s,9r,12s)-19-heptyl-5,8,11,14,17-pentahydroxy-3,12-diisopropyl-6-methyl-9-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-2-one)

3D MOL for NP0180705 ((3s,6s,9r,12s)-19-heptyl-5,8,11,14,17-pentahydroxy-3,12-diisopropyl-6-methyl-9-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-2-one)

3D SDF for NP0180705 ((3s,6s,9r,12s)-19-heptyl-5,8,11,14,17-pentahydroxy-3,12-diisopropyl-6-methyl-9-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-2-one)

3D-SDF for NP0180705 ((3s,6s,9r,12s)-19-heptyl-5,8,11,14,17-pentahydroxy-3,12-diisopropyl-6-methyl-9-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-2-one)

PDB for NP0180705 ((3s,6s,9r,12s)-19-heptyl-5,8,11,14,17-pentahydroxy-3,12-diisopropyl-6-methyl-9-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-2-one)

3D PDB for NP0180705 ((3s,6s,9r,12s)-19-heptyl-5,8,11,14,17-pentahydroxy-3,12-diisopropyl-6-methyl-9-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-2-one)

SMILES for NP0180705 ((3s,6s,9r,12s)-19-heptyl-5,8,11,14,17-pentahydroxy-3,12-diisopropyl-6-methyl-9-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-2-one)

INCHI for NP0180705 ((3s,6s,9r,12s)-19-heptyl-5,8,11,14,17-pentahydroxy-3,12-diisopropyl-6-methyl-9-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-2-one)

Structure for NP0180705 ((3s,6s,9r,12s)-19-heptyl-5,8,11,14,17-pentahydroxy-3,12-diisopropyl-6-methyl-9-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-2-one)

3D Structure for NP0180705 ((3s,6s,9r,12s)-19-heptyl-5,8,11,14,17-pentahydroxy-3,12-diisopropyl-6-methyl-9-(2-methylpropyl)-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-2-one)