NP-MRD: Showing NP-Card for Scopularide A (NP0007702)

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Record Information

Version

2.0

Created at

2020-12-09 04:30:46 UTC

Updated at

2021-07-15 16:58:18 UTC

NP-MRD ID

NP0007702

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Scopularide A

Provided By

NPAtlas

Description

(3S,6S,9R,12S,19S)-3-benzyl-5,8,11,14,17-pentahydroxy-6-methyl-9-(2-methylpropyl)-19-(octan-2-yl)-12-(propan-2-yl)-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-2-one 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. Scopularide A is found in Salinispora arenicola and Scopulariopsis brevicaulis. Scopularide A was first documented in 2008 (PMID: 18412398). Based on a literature review very few articles have been published on (3S,6S,9R,12S,19S)-3-benzyl-5,8,11,14,17-pentahydroxy-6-methyl-9-(2-methylpropyl)-19-(octan-2-yl)-12-(propan-2-yl)-1-oxa-4,7,10,13,16-pentaazacyclononadeca-4,7,10,13,16-pentaen-2-one.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652307012119523D          

105106  0  0  0  0            999 V2000
    8.5211    1.0204    2.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8390    0.5479    0.9095 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.9176   -0.5728    1.3227 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.1683   -1.1642    0.1215 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3312   -0.1381   -0.5608 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5677   -0.5395   -1.7529 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5473   -1.6095   -1.6490 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0134   -2.9638   -1.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3583   -1.1486   -0.7509 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3844   -2.3306   -0.7258 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0647   -2.7378    0.6390 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8906   -2.5096    1.5890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1364   -3.3895    1.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1555   -3.7603    0.0065 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.3603   -4.2951    0.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3446   -5.4086    1.2574 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.8739   -2.6898   -0.4568 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -4.3382   -2.7812   -2.9178 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.4432   -0.6507   -0.3424 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.3839    1.2957    1.7560 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -2.3913    1.5207   -0.2640 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6137    1.2178    0.9082 C   0  0  1  0  0  0  0  0  0  0  0  0
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    1.1931    2.3557   -0.8730 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6284    2.6638   -0.4179 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7724    4.1290   -0.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1725    4.9735   -1.1722 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3192    6.3285   -0.9792 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6697    6.0667    1.2774 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5246    4.7042    1.0736 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0648    0.9873   -1.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0055    0.8228   -2.0972 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9106    0.0225   -1.1895 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7142    1.2731    2.9057 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1682    0.2265    2.5936 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7249    0.4009    0.2092 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0616    0.6700   -0.8981 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3048   -0.7350   -2.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1118   -1.7150   -2.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1116   -3.0441   -1.4034 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6119   -3.7580   -1.9664 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8006   -3.2672   -0.2118 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8412   -1.1583    0.2738 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7258   -3.1626   -1.3745 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4585   -1.9536   -1.2200 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.2698    0.4568    2.1489 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.8930   -0.8739    1.5686 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2199   -0.3411    1.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3720    2.4236   -1.1873 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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  4  5  1  0  0  0  0
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M  END

     RDKit          3D

105106  0  0  0  0  0  0  0  0999 V2000
    8.5211    1.0204    2.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8390    0.5479    0.9095 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9176   -0.5728    1.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652307012119523D          

105106  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0007702

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]N1C(=O)C([H])([H])[C@]([H])(OC(=O)[C@@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)[C@]([H])(N([H])C(=O)[C@@]([H])(N([H])C(=O)C1([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])C1=C([H])C([H])=C([H])C([H])=C1[H])[C@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C36H57N5O7/c1-8-9-10-12-15-24(6)29-20-30(42)37-21-31(43)41-32(23(4)5)35(46)39-27(18-22(2)3)34(45)38-25(7)33(44)40-28(36(47)48-29)19-26-16-13-11-14-17-26/h11,13-14,16-17,22-25,27-29,32H,8-10,12,15,18-21H2,1-7H3,(H,37,42)(H,38,45)(H,39,46)(H,40,44)(H,41,43)/t24-,25+,27-,28+,29+,32+/m1/s1

> <INCHI_KEY>
HQEBGENSMXBRMP-YZURKTGCSA-N

> <FORMULA>
C36H57N5O7

> <MOLECULAR_WEIGHT>
671.88

> <EXACT_MASS>
671.425799195

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
105

> <JCHEM_AVERAGE_POLARIZABILITY>
74.97782245386276

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6S,9R,12S,19S)-3-benzyl-6-methyl-9-(2-methylpropyl)-19-[(2R)-octan-2-yl]-12-(propan-2-yl)-1-oxa-4,7,10,13,16-pentaazacyclononadecane-2,5,8,11,14,17-hexone

> <ALOGPS_LOGP>
3.89

> <JCHEM_LOGP>
3.9343761880000003

> <ALOGPS_LOGS>
-4.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.198516758732216

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.716038060555512

> <JCHEM_PKA_STRONGEST_BASIC>
-2.0766371649308453

> <JCHEM_POLAR_SURFACE_AREA>
171.79999999999998

> <JCHEM_REFRACTIVITY>
181.25379999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
9.57e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6S,9R,12S,19S)-3-benzyl-12-isopropyl-6-methyl-9-(2-methylpropyl)-19-[(2R)-octan-2-yl]-1-oxa-4,7,10,13,16-pentaazacyclononadecane-2,5,8,11,14,17-hexone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

105106  0  0  0  0  0  0  0  0999 V2000
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 30 31  2  0
 30 32  1  0
 32 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  2  0
 35 37  1  0
 37 38  1  0
 38 39  1  0
 39 40  1  0
 40 41  2  0
 41 42  1  0
 42 43  2  0
 43 44  1  0
 44 45  2  0
 38 46  1  0
 46 47  2  0
 46 48  1  0
 48  9  1  0
 45 40  1  0
  1 49  1  0
  1 50  1  0
  1 51  1  0
  2 52  1  0
  2 53  1  0
  3 54  1  0
  3 55  1  0
  4 56  1  0
  4 57  1  0
  5 58  1  0
  5 59  1  0
  6 60  1  0
  6 61  1  0
  7 62  1  6
  8 63  1  0
  8 64  1  0
  8 65  1  0
  9 66  1  1
 10 67  1  0
 10 68  1  0
 13 69  1  0
 14 70  1  0
 14 71  1  0
 17 72  1  0
 18 73  1  6
 19 74  1  6
 20 75  1  0
 20 76  1  0
 20 77  1  0
 21 78  1  0
 21 79  1  0
 21 80  1  0
 24 81  1  0
 25 82  1  1
 26 83  1  0
 26 84  1  0
 27 85  1  1
 28 86  1  0
 28 87  1  0
 28 88  1  0
 29 89  1  0
 29 90  1  0
 29 91  1  0
 32 92  1  0
 33 93  1  1
 34 94  1  0
 34 95  1  0
 34 96  1  0
 37 97  1  0
 38 98  1  6
 39 99  1  0
 39100  1  0
 41101  1  0
 42102  1  0
 43103  1  0
 44104  1  0
 45105  1  0
M  END

HEADER    PROTEIN                                 01-JUL-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   01-JUL-21         0                                  
HETATM    1  C   UNK     0       8.521   1.020   2.188  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.839   0.548   0.910  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.918  -0.573   1.323  0.00  0.00           C+0
HETATM    4  C   UNK     0       6.168  -1.164   0.122  0.00  0.00           C+0
HETATM    5  C   UNK     0       5.331  -0.138  -0.561  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.568  -0.540  -1.753  0.00  0.00           C+0
HETATM    7  C   UNK     0       3.547  -1.609  -1.649  0.00  0.00           C+0
HETATM    8  C   UNK     0       4.013  -2.964  -1.240  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.358  -1.149  -0.751  0.00  0.00           C+0
HETATM   10  C   UNK     0       1.384  -2.331  -0.726  0.00  0.00           C+0
HETATM   11  C   UNK     0       1.065  -2.738   0.639  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.891  -2.510   1.589  0.00  0.00           O+0
HETATM   13  N   UNK     0      -0.136  -3.389   1.001  0.00  0.00           N+0
HETATM   14  C   UNK     0      -1.155  -3.760   0.007  0.00  0.00           C+0
HETATM   15  C   UNK     0      -2.360  -4.295   0.676  0.00  0.00           C+0
HETATM   16  O   UNK     0      -2.345  -5.409   1.257  0.00  0.00           O+0
HETATM   17  N   UNK     0      -3.554  -3.544   0.665  0.00  0.00           N+0
HETATM   18  C   UNK     0      -3.874  -2.690  -0.457  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.003  -3.593  -1.683  0.00  0.00           C+0
HETATM   20  C   UNK     0      -5.084  -4.614  -1.507  0.00  0.00           C+0
HETATM   21  C   UNK     0      -4.338  -2.781  -2.918  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.206  -2.051  -0.287  0.00  0.00           C+0
HETATM   23  O   UNK     0      -6.186  -2.814  -0.082  0.00  0.00           O+0
HETATM   24  N   UNK     0      -5.443  -0.651  -0.342  0.00  0.00           N+0
HETATM   25  C   UNK     0      -4.594   0.347   0.268  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.339   1.571   0.737  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.384   1.296   1.756  0.00  0.00           C+0
HETATM   28  C   UNK     0      -7.032   2.633   2.125  0.00  0.00           C+0
HETATM   29  C   UNK     0      -7.488   0.389   1.331  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.535   0.794  -0.670  0.00  0.00           C+0
HETATM   31  O   UNK     0      -3.708   0.483  -1.901  0.00  0.00           O+0
HETATM   32  N   UNK     0      -2.391   1.521  -0.264  0.00  0.00           N+0
HETATM   33  C   UNK     0      -1.614   1.218   0.908  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.198  -0.248   0.978  0.00  0.00           C+0
HETATM   35  C   UNK     0      -0.449   2.106   1.101  0.00  0.00           C+0
HETATM   36  O   UNK     0      -0.149   2.275   2.353  0.00  0.00           O+0
HETATM   37  N   UNK     0       0.346   2.765   0.188  0.00  0.00           N+0
HETATM   38  C   UNK     0       1.193   2.356  -0.873  0.00  0.00           C+0
HETATM   39  C   UNK     0       2.628   2.664  -0.418  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.772   4.129  -0.153  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.172   4.973  -1.172  0.00  0.00           C+0
HETATM   42  C   UNK     0       3.319   6.329  -0.979  0.00  0.00           C+0
HETATM   43  C   UNK     0       3.069   6.898   0.254  0.00  0.00           C+0
HETATM   44  C   UNK     0       2.670   6.067   1.277  0.00  0.00           C+0
HETATM   45  C   UNK     0       2.525   4.704   1.074  0.00  0.00           C+0
HETATM   46  C   UNK     0       1.065   0.987  -1.391  0.00  0.00           C+0
HETATM   47  O   UNK     0      -0.006   0.823  -2.097  0.00  0.00           O+0
HETATM   48  O   UNK     0       1.911   0.023  -1.190  0.00  0.00           O+0
HETATM   49  H   UNK     0       7.714   1.273   2.906  0.00  0.00           H+0
HETATM   50  H   UNK     0       9.168   0.227   2.594  0.00  0.00           H+0
HETATM   51  H   UNK     0       9.104   1.903   1.920  0.00  0.00           H+0
HETATM   52  H   UNK     0       8.578   0.165   0.197  0.00  0.00           H+0
HETATM   53  H   UNK     0       7.240   1.414   0.523  0.00  0.00           H+0
HETATM   54  H   UNK     0       7.420  -1.353   1.901  0.00  0.00           H+0
HETATM   55  H   UNK     0       6.114  -0.173   2.008  0.00  0.00           H+0
HETATM   56  H   UNK     0       5.524  -1.959   0.614  0.00  0.00           H+0
HETATM   57  H   UNK     0       6.890  -1.685  -0.504  0.00  0.00           H+0
HETATM   58  H   UNK     0       4.725   0.401   0.209  0.00  0.00           H+0
HETATM   59  H   UNK     0       6.062   0.670  -0.898  0.00  0.00           H+0
HETATM   60  H   UNK     0       5.305  -0.735  -2.582  0.00  0.00           H+0
HETATM   61  H   UNK     0       4.020   0.377  -2.148  0.00  0.00           H+0
HETATM   62  H   UNK     0       3.112  -1.715  -2.695  0.00  0.00           H+0
HETATM   63  H   UNK     0       5.112  -3.044  -1.403  0.00  0.00           H+0
HETATM   64  H   UNK     0       3.612  -3.758  -1.966  0.00  0.00           H+0
HETATM   65  H   UNK     0       3.801  -3.267  -0.212  0.00  0.00           H+0
HETATM   66  H   UNK     0       2.841  -1.158   0.274  0.00  0.00           H+0
HETATM   67  H   UNK     0       1.726  -3.163  -1.375  0.00  0.00           H+0
HETATM   68  H   UNK     0       0.459  -1.954  -1.220  0.00  0.00           H+0
HETATM   69  H   UNK     0      -0.327  -3.624   1.998  0.00  0.00           H+0
HETATM   70  H   UNK     0      -1.349  -2.958  -0.712  0.00  0.00           H+0
HETATM   71  H   UNK     0      -0.761  -4.618  -0.617  0.00  0.00           H+0
HETATM   72  H   UNK     0      -4.244  -3.574   1.452  0.00  0.00           H+0
HETATM   73  H   UNK     0      -3.097  -1.937  -0.684  0.00  0.00           H+0
HETATM   74  H   UNK     0      -3.060  -4.134  -1.892  0.00  0.00           H+0
HETATM   75  H   UNK     0      -4.826  -5.489  -2.163  0.00  0.00           H+0
HETATM   76  H   UNK     0      -6.078  -4.273  -1.900  0.00  0.00           H+0
HETATM   77  H   UNK     0      -5.210  -4.966  -0.468  0.00  0.00           H+0
HETATM   78  H   UNK     0      -5.045  -1.964  -2.663  0.00  0.00           H+0
HETATM   79  H   UNK     0      -3.403  -2.367  -3.380  0.00  0.00           H+0
HETATM   80  H   UNK     0      -4.876  -3.457  -3.632  0.00  0.00           H+0
HETATM   81  H   UNK     0      -6.293  -0.264  -0.860  0.00  0.00           H+0
HETATM   82  H   UNK     0      -4.063  -0.048   1.162  0.00  0.00           H+0
HETATM   83  H   UNK     0      -5.762   2.071  -0.170  0.00  0.00           H+0
HETATM   84  H   UNK     0      -4.566   2.266   1.130  0.00  0.00           H+0
HETATM   85  H   UNK     0      -5.910   0.876   2.660  0.00  0.00           H+0
HETATM   86  H   UNK     0      -7.457   2.506   3.142  0.00  0.00           H+0
HETATM   87  H   UNK     0      -6.287   3.430   2.038  0.00  0.00           H+0
HETATM   88  H   UNK     0      -7.892   2.765   1.436  0.00  0.00           H+0
HETATM   89  H   UNK     0      -8.028   0.749   0.432  0.00  0.00           H+0
HETATM   90  H   UNK     0      -8.270   0.457   2.149  0.00  0.00           H+0
HETATM   91  H   UNK     0      -7.229  -0.686   1.301  0.00  0.00           H+0
HETATM   92  H   UNK     0      -2.094   2.326  -0.858  0.00  0.00           H+0
HETATM   93  H   UNK     0      -2.349   1.321   1.767  0.00  0.00           H+0
HETATM   94  H   UNK     0      -1.893  -0.874   1.569  0.00  0.00           H+0
HETATM   95  H   UNK     0      -1.173  -0.670  -0.045  0.00  0.00           H+0
HETATM   96  H   UNK     0      -0.220  -0.341   1.520  0.00  0.00           H+0
HETATM   97  H   UNK     0       0.343   3.848   0.303  0.00  0.00           H+0
HETATM   98  H   UNK     0       1.038   3.115  -1.716  0.00  0.00           H+0
HETATM   99  H   UNK     0       3.372   2.424  -1.187  0.00  0.00           H+0
HETATM  100  H   UNK     0       2.891   2.136   0.513  0.00  0.00           H+0
HETATM  101  H   UNK     0       3.385   4.572  -2.174  0.00  0.00           H+0
HETATM  102  H   UNK     0       3.634   6.967  -1.792  0.00  0.00           H+0
HETATM  103  H   UNK     0       3.188   7.980   0.403  0.00  0.00           H+0
HETATM  104  H   UNK     0       2.479   6.534   2.235  0.00  0.00           H+0
HETATM  105  H   UNK     0       2.207   4.070   1.905  0.00  0.00           H+0
CONECT    1    2   49   50   51                                             
CONECT    2    1    3   52   53                                             
CONECT    3    2    4   54   55                                             
CONECT    4    3    5   56   57                                             
CONECT    5    4    6   58   59                                             
CONECT    6    5    7   60   61                                             
CONECT    7    6    8    9   62                                             
CONECT    8    7   63   64   65                                             
CONECT    9    7   10   48   66                                             
CONECT   10    9   11   67   68                                             
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   69                                                  
CONECT   14   13   15   70   71                                             
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   72                                                  
CONECT   18   17   19   22   73                                             
CONECT   19   18   20   21   74                                             
CONECT   20   19   75   76   77                                             
CONECT   21   19   78   79   80                                             
CONECT   22   18   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   81                                                  
CONECT   25   24   26   30   82                                             
CONECT   26   25   27   83   84                                             
CONECT   27   26   28   29   85                                             
CONECT   28   27   86   87   88                                             
CONECT   29   27   89   90   91                                             
CONECT   30   25   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30   33   92                                                  
CONECT   33   32   34   35   93                                             
CONECT   34   33   94   95   96                                             
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   97                                                  
CONECT   38   37   39   46   98                                             
CONECT   39   38   40   99  100                                             
CONECT   40   39   41   45                                                  
CONECT   41   40   42  101                                                  
CONECT   42   41   43  102                                                  
CONECT   43   42   44  103                                                  
CONECT   44   43   45  104                                                  
CONECT   45   44   40  105                                                  
CONECT   46   38   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46    9                                                       
CONECT   49    1                                                            
CONECT   50    1                                                            
CONECT   51    1                                                            
CONECT   52    2                                                            
CONECT   53    2                                                            
CONECT   54    3                                                            
CONECT   55    3                                                            
CONECT   56    4                                                            
CONECT   57    4                                                            
CONECT   58    5                                                            
CONECT   59    5                                                            
CONECT   60    6                                                            
CONECT   61    6                                                            
CONECT   62    7                                                            
CONECT   63    8                                                            
CONECT   64    8                                                            
CONECT   65    8                                                            
CONECT   66    9                                                            
CONECT   67   10                                                            
CONECT   68   10                                                            
CONECT   69   13                                                            
CONECT   70   14                                                            
CONECT   71   14                                                            
CONECT   72   17                                                            
CONECT   73   18                                                            
CONECT   74   19                                                            
CONECT   75   20                                                            
CONECT   76   20                                                            
CONECT   77   20                                                            
CONECT   78   21                                                            
CONECT   79   21                                                            
CONECT   80   21                                                            
CONECT   81   24                                                            
CONECT   82   25                                                            
CONECT   83   26                                                            
CONECT   84   26                                                            
CONECT   85   27                                                            
CONECT   86   28                                                            
CONECT   87   28                                                            
CONECT   88   28                                                            
CONECT   89   29                                                            
CONECT   90   29                                                            
CONECT   91   29                                                            
CONECT   92   32                                                            
CONECT   93   33                                                            
CONECT   94   34                                                            
CONECT   95   34                                                            
CONECT   96   34                                                            
CONECT   97   37                                                            
CONECT   98   38                                                            
CONECT   99   39                                                            
CONECT  100   39                                                            
CONECT  101   41                                                            
CONECT  102   42                                                            
CONECT  103   43                                                            
CONECT  104   44                                                            
CONECT  105   45                                                            
MASTER        0    0    0    0    0    0    0    0  105    0  212    0
END

RDKit          3D

105106  0  0  0  0  0  0  0  0999 V2000
    8.5211    1.0204    2.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8390    0.5479    0.9095 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9176   -0.5728    1.3227 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1683   -1.1642    0.1215 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3312   -0.1381   -0.5608 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5677   -0.5395   -1.7529 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5473   -1.6095   -1.6490 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0134   -2.9638   -1.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3583   -1.1486   -0.7509 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3844   -2.3306   -0.7258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0647   -2.7378    0.6390 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8906   -2.5096    1.5890 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1364   -3.3895    1.0007 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1555   -3.7603    0.0065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3603   -4.2951    0.6760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3446   -5.4086    1.2574 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5542   -3.5443    0.6650 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8739   -2.6898   -0.4568 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.0030   -3.5926   -1.6833 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.0836   -4.6143   -1.5068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3382   -2.7812   -2.9178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2063   -2.0515   -0.2873 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1862   -2.8138   -0.0817 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4432   -0.6507   -0.3424 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5944    0.3465    0.2681 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.3388    1.5711    0.7368 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3839    1.2957    1.7560 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.0322    2.6331    2.1249 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4877    0.3888    1.3311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5345    0.7939   -0.6704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7082    0.4828   -1.9005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3913    1.5207   -0.2640 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6137    1.2178    0.9082 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1979   -0.2484    0.9779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4485    2.1064    1.1014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1490    2.2751    2.3527 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3459    2.7652    0.1884 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1931    2.3557   -0.8730 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6284    2.6638   -0.4179 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7724    4.1290   -0.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3192    6.3285   -0.9792 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0691    6.8983    0.2537 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Cyclo-(3-hydroxy-4-methyldecanoyl-gly-L-val-D-leu-L-ala-L-phe)	MeSH

Chemical Formula

C₃₆H₅₇N₅O₇

Average Mass

671.8800 Da

Monoisotopic Mass

671.42580 Da

IUPAC Name

(3S,6S,9R,12S,19S)-3-benzyl-6-methyl-9-(2-methylpropyl)-19-[(2R)-octan-2-yl]-12-(propan-2-yl)-1-oxa-4,7,10,13,16-pentaazacyclononadecane-2,5,8,11,14,17-hexone

Traditional Name

(3S,6S,9R,12S,19S)-3-benzyl-12-isopropyl-6-methyl-9-(2-methylpropyl)-19-[(2R)-octan-2-yl]-1-oxa-4,7,10,13,16-pentaazacyclononadecane-2,5,8,11,14,17-hexone

CAS Registry Number

Not Available

SMILES

CCCCCCC(C)[C@@H]1CC(=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](CC2=CC=CC=C2)C(=O)O1

InChI Identifier

InChI=1S/C36H57N5O7/c1-8-9-10-12-15-24(6)29-20-30(42)37-21-31(43)41-32(23(4)5)35(46)39-27(18-22(2)3)34(45)38-25(7)33(44)40-28(36(47)48-29)19-26-16-13-11-14-17-26/h11,13-14,16-17,22-25,27-29,32H,8-10,12,15,18-21H2,1-7H3,(H,37,42)(H,38,45)(H,39,46)(H,40,44)(H,41,43)/t24?,25-,27+,28-,29-,32-/m0/s1

InChI Key

HQEBGENSMXBRMP-YZURKTGCSA-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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
Salinispora arenicola	-	KNApSAcK
Scopulariopsis brevicaulis	NPAtlas	18412398

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Depsipeptides

Direct Parent

Cyclic depsipeptides

Alternative Parents

Substituents

Cyclic depsipeptide
Macrolide lactam
Alpha-amino acid ester
Macrolactam
Macrolide
Alpha-amino acid or derivatives
Monocyclic benzene moiety
Benzenoid
Carboxamide group
Carboxylic acid ester
Lactam
Lactone
Secondary carboxylic acid amide
Carboxylic acid derivative
Oxacycle
Azacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Organic oxygen compound
Hydrocarbon derivative
Organic nitrogen compound
Organic oxide
Organopnictogen compound
Organooxygen compound
Organonitrogen 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	3.89	ALOGPS
logP	3.93	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	11.72	ChemAxon
pKa (Strongest Basic)	-2.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	171.8 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	181.25 m³·mol⁻¹	ChemAxon
Polarizability	74.98 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

NPAtlas ID

NPA008475

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

24713067

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

24899412

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Yu Z, Lang G, Kajahn I, Schmaljohann R, Imhoff JF: Scopularides A and B, cyclodepsipeptides from a marine sponge-derived fungus, Scopulariopsis brevicaulis. J Nat Prod. 2008 Jun;71(6):1052-4. doi: 10.1021/np070580e. Epub 2008 Apr 16. [PubMed:18412398 ]

Showing NP-Card for Scopularide A (NP0007702)

MOL for NP0007702 (Scopularide A)

3D MOL for NP0007702 (Scopularide A)

3D SDF for NP0007702 (Scopularide A)

3D-SDF for NP0007702 (Scopularide A)

PDB for NP0007702 (Scopularide A)

3D PDB for NP0007702 (Scopularide A)

SMILES for NP0007702 (Scopularide A)

INCHI for NP0007702 (Scopularide A)

Structure for NP0007702 (Scopularide A)

3D Structure for NP0007702 (Scopularide A)