NP-MRD: Showing NP-Card for n-[3-benzyl-5,8,11,15-tetrahydroxy-6-(hydroxymethyl)-9-(1h-indol-3-ylmethyl)-17-methyl-2-oxo-1-oxa-4,7,10,14-tetraazacycloheptadeca-4,7,10,14-tetraen-16-yl]-2-[(1-hydroxydodecylidene)amino]pentanediimidic acid (NP0181408)

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Record Information

Version

2.0

Created at

2022-09-03 19:55:31 UTC

Updated at

2022-09-03 19:55:31 UTC

NP-MRD ID

NP0181408

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[3-benzyl-5,8,11,15-tetrahydroxy-6-(hydroxymethyl)-9-(1h-indol-3-ylmethyl)-17-methyl-2-oxo-1-oxa-4,7,10,14-tetraazacycloheptadeca-4,7,10,14-tetraen-16-yl]-2-[(1-hydroxydodecylidene)amino]pentanediimidic acid

Description

SCHEMBL16182035 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. n-[3-benzyl-5,8,11,15-tetrahydroxy-6-(hydroxymethyl)-9-(1h-indol-3-ylmethyl)-17-methyl-2-oxo-1-oxa-4,7,10,14-tetraazacycloheptadeca-4,7,10,14-tetraen-16-yl]-2-[(1-hydroxydodecylidene)amino]pentanediimidic acid is found in Colispora cavincola. Based on a literature review very few articles have been published on SCHEMBL16182035.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309032221552D          

 65 68  0  0  0  0            999 V2000
   -6.2901    6.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5756    7.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8612    6.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1467    7.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4322    6.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7178    7.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0033    6.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2888    7.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5743    6.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1401    7.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8546    6.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691    7.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5691    7.9006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2835    6.6631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    7.0756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    6.6631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    5.8381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4269    5.4256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1414    5.8381    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4269    4.6006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980    7.9006    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2835    8.3131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    8.3131    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7125    9.1381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9360    8.8592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1596    8.5804    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4309    9.5115    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8952   10.1935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8123   11.0924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4646   11.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2282   11.2853    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3532   12.4150    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0055   12.9202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8942   13.7376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1306   14.0500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4291   13.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7993   14.1488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1117   14.9124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7532   15.6554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2174   16.3374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0402   16.2763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3986   15.5333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9344   14.8513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7691   12.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8804   11.7904    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4214   13.1130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1850   12.8007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8372   13.3058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7259   14.1233    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2963   11.9832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0599   11.6709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6440   11.4781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7554   10.6607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5190   10.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6303    9.5309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3939    9.2186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5052    8.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8529    7.8960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0893    8.2083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9780    9.0257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1031   10.1555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3395   10.4678    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2144    9.3381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5621    8.8329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6912    8.0181    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  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
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  4  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 15 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 23 24  1  4  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 27 28  1  4  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  2  0  0  0  0
 32 33  1  4  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 41 42  1  0  0  0  0
 42 43  2  0  0  0  0
 35 43  1  0  0  0  0
 38 43  1  0  0  0  0
 33 44  1  0  0  0  0
 44 45  1  0  0  0  0
 44 46  2  0  0  0  0
 46 47  1  4  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 47 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  2  0  0  0  0
 52 53  1  4  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  2  0  0  0  0
 56 57  1  0  0  0  0
 57 58  2  0  0  0  0
 58 59  1  0  0  0  0
 59 60  2  0  0  0  0
 55 60  1  0  0  0  0
 53 61  1  0  0  0  0
 61 62  2  0  0  0  0
 61 63  1  0  0  0  0
 63 64  1  0  0  0  0
 24 64  1  0  0  0  0
 64 65  1  0  0  0  0
M  END

     RDKit          3D

131134  0  0  0  0  0  0  0  0999 V2000
   -7.3292    3.0300   -2.4780 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5060    3.4234   -1.9895 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2854    3.0948   -2.3350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1856    2.1873   -3.3925 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1185    3.6510   -1.6417 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4802    2.7997   -0.6119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9807    1.4546   -1.1327 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.0026    0.6550   -1.6467 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2075   -0.5723   -1.5483 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3816   -1.4439   -0.8513 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4425   -1.1460   -2.2390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2679   -1.7710   -1.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5379   -2.3594   -1.6395 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3520   -3.0010   -0.5488 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6817   -1.9766    0.4937 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -11.9627   -0.8478    1.4023 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0941   -2.1908   -0.7483 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309032221552D          

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M  END
> <DATABASE_ID>
NP0181408

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCC(O)=NC(CCC(O)=N)C(O)=NC1C(C)OC(=O)C(CC2=CC=CC=C2)N=C(O)C(CO)N=C(O)C(CC2=CNC3=CC=CC=C23)N=C(O)CCN=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C47H66N8O10/c1-3-4-5-6-7-8-9-10-14-21-40(58)51-35(22-23-39(48)57)43(60)55-42-30(2)65-47(64)37(26-31-17-12-11-13-18-31)53-45(62)38(29-56)54-44(61)36(52-41(59)24-25-49-46(42)63)27-32-28-50-34-20-16-15-19-33(32)34/h11-13,15-20,28,30,35-38,42,50,56H,3-10,14,21-27,29H2,1-2H3,(H2,48,57)(H,49,63)(H,51,58)(H,52,59)(H,53,62)(H,54,61)(H,55,60)

> <INCHI_KEY>
IYDPPFXSKSVCFU-UHFFFAOYSA-N

> <FORMULA>
C47H66N8O10

> <MOLECULAR_WEIGHT>
903.091

> <EXACT_MASS>
902.490190357

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
131

> <JCHEM_AVERAGE_POLARIZABILITY>
99.85405942424286

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
10

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[3-benzyl-5,8,11,15-tetrahydroxy-6-(hydroxymethyl)-9-[(1H-indol-3-yl)methyl]-17-methyl-2-oxo-1-oxa-4,7,10,14-tetraazacycloheptadeca-4,7,10,14-tetraen-16-yl]-2-[(1-hydroxydodecylidene)amino]pentanediimidic acid

> <JCHEM_LOGP>
5.24146160698706

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
2.845216869168434

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.5139591794182765

> <JCHEM_PKA_STRONGEST_BASIC>
12.792833267639043

> <JCHEM_POLAR_SURFACE_AREA>
301.94

> <JCHEM_REFRACTIVITY>
253.68739999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
21

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
N-[3-benzyl-5,8,11,15-tetrahydroxy-6-(hydroxymethyl)-9-(1H-indol-3-ylmethyl)-17-methyl-2-oxo-1-oxa-4,7,10,14-tetraazacycloheptadeca-4,7,10,14-tetraen-16-yl]-2-[(1-hydroxydodecylidene)amino]pentanediimidic 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     -11.742  12.438   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.408  13.208   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.074  12.438   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -7.741  13.208   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -6.407  12.438   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.073  13.208   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -3.739  12.438   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.406  13.208   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.072  12.438   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.262  13.208   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.595  12.438   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       2.929  13.208   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       2.929  14.748   0.000  0.00  0.00           O+0
HETATM   14  N   UNK     0       4.263  12.438   0.000  0.00  0.00           N+0
HETATM   15  C   UNK     0       5.596  13.208   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.930  12.438   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.930  10.898   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       8.264  10.128   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0       9.597  10.898   0.000  0.00  0.00           N+0
HETATM   20  O   UNK     0       8.264   8.588   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       5.596  14.748   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.263  15.518   0.000  0.00  0.00           O+0
HETATM   23  N   UNK     0       6.930  15.518   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       6.930  17.058   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       5.481  16.537   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.031  16.017   0.000  0.00  0.00           O+0
HETATM   27  N   UNK     0       4.538  17.755   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0       5.404  19.028   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.250  20.706   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.467  21.649   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0       7.893  21.066   0.000  0.00  0.00           O+0
HETATM   32  N   UNK     0       6.259  23.175   0.000  0.00  0.00           N+0
HETATM   33  C   UNK     0       7.477  24.118   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       7.269  25.644   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.844  26.227   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       4.534  25.416   0.000  0.00  0.00           C+0
HETATM   37  N   UNK     0       3.359  26.411   0.000  0.00  0.00           N+0
HETATM   38  C   UNK     0       3.942  27.836   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       3.273  29.223   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.139  30.496   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       5.675  30.382   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       6.344  28.995   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       5.478  27.722   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       8.902  23.535   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       9.110  22.009   0.000  0.00  0.00           O+0
HETATM   46  N   UNK     0      10.120  24.478   0.000  0.00  0.00           N+0
HETATM   47  C   UNK     0      11.545  23.895   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      12.763  24.838   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0      12.555  26.363   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      11.753  22.369   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      13.178  21.786   0.000  0.00  0.00           O+0
HETATM   52  N   UNK     0      10.536  21.426   0.000  0.00  0.00           N+0
HETATM   53  C   UNK     0      10.743  19.900   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      12.169  19.317   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      12.377  17.791   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      13.802  17.208   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      14.010  15.682   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      12.792  14.739   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      11.367  15.322   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0      11.159  16.848   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       9.526  18.957   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       8.100  19.540   0.000  0.00  0.00           O+0
HETATM   63  O   UNK     0       9.734  17.431   0.000  0.00  0.00           O+0
HETATM   64  C   UNK     0       8.516  16.488   0.000  0.00  0.00           C+0
HETATM   65  C   UNK     0       8.757  14.967   0.000  0.00  0.00           C+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                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   21                                                  
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18                                                            
CONECT   21   15   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24                                                       
CONECT   24   23   25   64                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33                                                       
CONECT   33   32   34   44                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   43                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   43                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   35   38                                                  
CONECT   44   33   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47                                                       
CONECT   47   46   48   50                                                  
CONECT   48   47   49                                                       
CONECT   49   48                                                            
CONECT   50   47   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50   53                                                       
CONECT   53   52   54   61                                                  
CONECT   54   53   55                                                       
CONECT   55   54   56   60                                                  
CONECT   56   55   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57   59                                                       
CONECT   59   58   60                                                       
CONECT   60   59   55                                                       
CONECT   61   53   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61   64                                                       
CONECT   64   63   24   65                                                  
CONECT   65   64                                                            
MASTER        0    0    0    0    0    0    0    0   65    0  136    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₇H₆₆N₈O₁₀

Average Mass

903.0910 Da

Monoisotopic Mass

902.49019 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCC(O)=NC(CCC(O)=N)C(O)=NC1C(C)OC(=O)C(CC2=CC=CC=C2)N=C(O)C(CO)N=C(O)C(CC2=CNC3=CC=CC=C23)N=C(O)CCN=C1O

InChI Identifier

InChI=1S/C47H66N8O10/c1-3-4-5-6-7-8-9-10-14-21-40(58)51-35(22-23-39(48)57)43(60)55-42-30(2)65-47(64)37(26-31-17-12-11-13-18-31)53-45(62)38(29-56)54-44(61)36(52-41(59)24-25-49-46(42)63)27-32-28-50-34-20-16-15-19-33(32)34/h11-13,15-20,28,30,35-38,42,50,56H,3-10,14,21-27,29H2,1-2H3,(H2,48,57)(H,49,63)(H,51,58)(H,52,59)(H,53,62)(H,54,61)(H,55,60)

InChI Key

IYDPPFXSKSVCFU-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
Colispora cavincola	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

Alpha-dipeptide
Cyclic depsipeptide
Glutamine or derivatives
Macrolide lactam
N-acyl-alpha amino acid or derivatives
Macrolactam
Alpha-amino acid ester
Alpha-amino acid amide
Beta amino acid or derivatives
3-alkylindole
Alpha-amino acid or derivatives
N-substituted-alpha-amino acid
Indole or derivatives
Indole
Fatty acyl
Benzenoid
Substituted pyrrole
N-acyl-amine
Fatty amide
Monocyclic benzene moiety
Heteroaromatic compound
Pyrrole
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
Primary alcohol
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source

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

86300096

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for n-[3-benzyl-5,8,11,15-tetrahydroxy-6-(hydroxymethyl)-9-(1h-indol-3-ylmethyl)-17-methyl-2-oxo-1-oxa-4,7,10,14-tetraazacycloheptadeca-4,7,10,14-tetraen-16-yl]-2-[(1-hydroxydodecylidene)amino]pentanediimidic acid (NP0181408)

MOL for NP0181408 (n-[3-benzyl-5,8,11,15-tetrahydroxy-6-(hydroxymethyl)-9-(1h-indol-3-ylmethyl)-17-methyl-2-oxo-1-oxa-4,7,10,14-tetraazacycloheptadeca-4,7,10,14-tetraen-16-yl]-2-[(1-hydroxydodecylidene)amino]pentanediimidic acid)

3D MOL for NP0181408 (n-[3-benzyl-5,8,11,15-tetrahydroxy-6-(hydroxymethyl)-9-(1h-indol-3-ylmethyl)-17-methyl-2-oxo-1-oxa-4,7,10,14-tetraazacycloheptadeca-4,7,10,14-tetraen-16-yl]-2-[(1-hydroxydodecylidene)amino]pentanediimidic acid)

3D SDF for NP0181408 (n-[3-benzyl-5,8,11,15-tetrahydroxy-6-(hydroxymethyl)-9-(1h-indol-3-ylmethyl)-17-methyl-2-oxo-1-oxa-4,7,10,14-tetraazacycloheptadeca-4,7,10,14-tetraen-16-yl]-2-[(1-hydroxydodecylidene)amino]pentanediimidic acid)

3D-SDF for NP0181408 (n-[3-benzyl-5,8,11,15-tetrahydroxy-6-(hydroxymethyl)-9-(1h-indol-3-ylmethyl)-17-methyl-2-oxo-1-oxa-4,7,10,14-tetraazacycloheptadeca-4,7,10,14-tetraen-16-yl]-2-[(1-hydroxydodecylidene)amino]pentanediimidic acid)

PDB for NP0181408 (n-[3-benzyl-5,8,11,15-tetrahydroxy-6-(hydroxymethyl)-9-(1h-indol-3-ylmethyl)-17-methyl-2-oxo-1-oxa-4,7,10,14-tetraazacycloheptadeca-4,7,10,14-tetraen-16-yl]-2-[(1-hydroxydodecylidene)amino]pentanediimidic acid)

3D PDB for NP0181408 (n-[3-benzyl-5,8,11,15-tetrahydroxy-6-(hydroxymethyl)-9-(1h-indol-3-ylmethyl)-17-methyl-2-oxo-1-oxa-4,7,10,14-tetraazacycloheptadeca-4,7,10,14-tetraen-16-yl]-2-[(1-hydroxydodecylidene)amino]pentanediimidic acid)

SMILES for NP0181408 (n-[3-benzyl-5,8,11,15-tetrahydroxy-6-(hydroxymethyl)-9-(1h-indol-3-ylmethyl)-17-methyl-2-oxo-1-oxa-4,7,10,14-tetraazacycloheptadeca-4,7,10,14-tetraen-16-yl]-2-[(1-hydroxydodecylidene)amino]pentanediimidic acid)

INCHI for NP0181408 (n-[3-benzyl-5,8,11,15-tetrahydroxy-6-(hydroxymethyl)-9-(1h-indol-3-ylmethyl)-17-methyl-2-oxo-1-oxa-4,7,10,14-tetraazacycloheptadeca-4,7,10,14-tetraen-16-yl]-2-[(1-hydroxydodecylidene)amino]pentanediimidic acid)

Structure for NP0181408 (n-[3-benzyl-5,8,11,15-tetrahydroxy-6-(hydroxymethyl)-9-(1h-indol-3-ylmethyl)-17-methyl-2-oxo-1-oxa-4,7,10,14-tetraazacycloheptadeca-4,7,10,14-tetraen-16-yl]-2-[(1-hydroxydodecylidene)amino]pentanediimidic acid)

3D Structure for NP0181408 (n-[3-benzyl-5,8,11,15-tetrahydroxy-6-(hydroxymethyl)-9-(1h-indol-3-ylmethyl)-17-methyl-2-oxo-1-oxa-4,7,10,14-tetraazacycloheptadeca-4,7,10,14-tetraen-16-yl]-2-[(1-hydroxydodecylidene)amino]pentanediimidic acid)