NP-MRD: Showing NP-Card for [beta-Me-Pro] destruxin E chlorohydrin (NP0030208)

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Record Information

Version

1.0

Created at

2021-06-19 21:37:24 UTC

Updated at

2021-06-29 23:58:02 UTC

NP-MRD ID

NP0030208

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[beta-Me-Pro] destruxin E chlorohydrin

Provided By

JEOL Database JEOL Logo

Description

[Beta-Me-Pro]Destruxin E chlorohydrin 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. [beta-Me-Pro] destruxin E chlorohydrin is found in Beauveria felina. It was first documented in 2006 (PMID: 17136888). Based on a literature review very few articles have been published on [beta-Me-Pro]Destruxin E chlorohydrin.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192123373D          

 94 95  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652306192123373D          

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M  END
> <DATABASE_ID>
NP0030208

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]O[C@]([H])(C([H])([H])Cl)C([H])([H])[C@@]1([H])OC(=O)C([H])([H])C([H])([H])N([H])C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]2([H])N(C1=O)C([H])([H])C([H])([H])[C@]2([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C30H50ClN5O8/c1-9-17(4)23-29(42)35(8)24(16(2)3)30(43)34(7)19(6)26(39)32-12-10-22(38)44-21(14-20(37)15-31)28(41)36-13-11-18(5)25(36)27(40)33-23/h16-21,23-25,37H,9-15H2,1-8H3,(H,32,39)(H,33,40)/t17-,18-,19-,20-,21+,23-,24-,25-/m0/s1

> <INCHI_KEY>
QWYNOTGFLNERCP-YPIOOPGLSA-N

> <FORMULA>
C30H50ClN5O8

> <MOLECULAR_WEIGHT>
644.21

> <EXACT_MASS>
643.3347913

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_POLARIZABILITY>
67.25288107815979

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6S,9S,16R,21S,21aS)-3-[(2S)-butan-2-yl]-16-[(2S)-3-chloro-2-hydroxypropyl]-5,8,9,21-tetramethyl-6-(propan-2-yl)-icosahydropyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecane-1,4,7,10,14,17-hexone

> <ALOGPS_LOGP>
1.78

> <JCHEM_LOGP>
0.22015144333333284

> <ALOGPS_LOGS>
-3.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.207703789572733

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.452735759972494

> <JCHEM_PKA_STRONGEST_BASIC>
-2.634072140054591

> <JCHEM_POLAR_SURFACE_AREA>
165.66

> <JCHEM_REFRACTIVITY>
162.00900000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.48e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3S,6S,9S,16R,21S,21aS)-3-[(2S)-butan-2-yl]-16-[(2S)-3-chloro-2-hydroxypropyl]-6-isopropyl-5,8,9,21-tetramethyl-dodecahydropyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecane-1,4,7,10,14,17-hexone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 94 95  0  0  0  0  0  0  0  0999 V2000
    4.9595   -1.4626    2.7577 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6657   -1.4249    1.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6733   -0.3969    0.7978 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8400    1.0301    1.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3773   -0.5016   -0.0530 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1848   -1.8052   -0.7010 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3795   -2.8550   -0.3835 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3159   -3.7699   -1.2116 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5468   -2.8845    0.9227 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6023   -4.2840    1.5612 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3498   -4.2175    3.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5146   -5.0531    0.8400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5551   -3.9954    0.4914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8738   -2.7160    0.6041 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4332   -1.4687    0.4977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8000   -0.4556    0.8080 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8858   -1.3371    0.0006 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8846   -1.4343    1.1574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5916   -0.5731    2.3973 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6095   -0.9099    3.3555 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6120    0.9362    2.1354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3745    1.8312    3.6691 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.0527   -0.0502   -0.6244 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3599    0.0977   -1.7927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9009   -0.8265   -2.4460 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2609    1.5610   -2.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1310    1.8358   -3.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5872    1.9642   -4.4955 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8460    2.3191   -5.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4055    2.3368   -6.6872 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6736    2.5865   -5.4271 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1299    3.6291   -6.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4530    1.3290   -5.5604 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1599    0.4986   -6.7302 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3019    0.7762   -4.6002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7649   -0.3606   -4.7607 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7257    1.6087   -3.3455 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7261    2.7532   -3.6647 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0079    2.3414   -4.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0617    3.5747   -2.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1029    0.7054   -2.2156 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3667   -0.0186   -2.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2000    0.5906   -1.1534 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2270    1.3531   -1.0716 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9328   -2.2952    3.4684 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1034   -0.5455    3.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8256   -1.6040    2.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8325   -1.2181    2.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5079   -2.4302    1.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5505   -0.6215    0.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7795    1.1420    1.8907 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8655    1.7672    0.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0179    1.2935    2.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5441   -0.3483    0.6347 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5588   -1.9220   -1.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8820   -2.1101    1.6139 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5712   -4.7705    1.3987 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1374   -3.6398    3.5635 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3478   -5.2229    3.5021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6112   -3.7474    3.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1280   -5.5055   -0.0803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9392   -5.8660    1.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9514   -4.1226   -0.5202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3853   -4.0152    1.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1202   -2.1180   -0.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8857   -1.1744    0.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9620   -2.4778    1.4854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6355   -0.8694    2.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4822   -0.3127    4.1182 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8160    1.2562    1.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5795    1.2547    1.7368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2301    1.9097   -2.5077 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0290    2.0903   -1.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6625    2.7905   -2.8592 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3590    1.0624   -3.1036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5427    1.7181   -4.7290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8369    3.0337   -4.4491 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6170    4.5817   -6.2815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2081    3.8041   -6.3885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9085    3.3278   -7.4827 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0521    1.1189   -7.6225 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2327   -0.0521   -6.5459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9571   -0.2251   -6.9231 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8170    2.1169   -3.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2132    3.4366   -4.3511 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5217    3.2308   -4.7733 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7152    1.8323   -3.7309 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7983    1.6957   -5.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6481    4.4602   -2.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1486    3.9196   -1.9195 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6460    2.9965   -1.6940 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6709   -0.1557   -3.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3184   -1.0079   -1.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1322    0.5629   -1.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  2  0
 14  9  1  0
 29 30  2  0
 27 26  1  0
 24 25  2  0
 31 32  1  0
 26 24  1  0
 33 35  1  0
 34 33  1  0
 35 36  2  0
 24 23  1  0
 35 37  1  0
  9 10  1  0
 37 38  1  0
 23 17  1  0
 38 39  1  0
 33 31  1  0
 38 40  1  0
 17 18  1  0
 37 41  1  0
 10 12  1  0
 41 43  1  0
 17 15  1  0
 41 42  1  0
 31 29  1  0
 43  5  1  0
 18 19  1  0
 43 44  2  0
 12 13  1  0
  5  6  1  0
 19 21  1  0
  9  7  1  0
  6  7  1  0
 29 28  1  0
  7  8  2  0
 21 22  1  0
  5  3  1  0
 13 14  1  0
  3  2  1  0
 19 20  1  0
  3  4  1  0
 15 14  1  0
 10 11  1  0
 28 27  1  0
  2  1  1  0
  9 56  1  1
 10 57  1  1
 12 61  1  0
 12 62  1  0
 13 63  1  0
 13 64  1  0
 34 81  1  0
 34 82  1  0
 34 83  1  0
 31 77  1  1
 28 76  1  0
 27 74  1  0
 27 75  1  0
 26 72  1  0
 26 73  1  0
 17 65  1  6
 18 66  1  0
 18 67  1  0
 19 68  1  1
 21 70  1  0
 21 71  1  0
 20 69  1  0
 32 78  1  0
 32 79  1  0
 32 80  1  0
 37 84  1  1
 38 85  1  6
 39 86  1  0
 39 87  1  0
 39 88  1  0
 40 89  1  0
 40 90  1  0
 40 91  1  0
 42 92  1  0
 42 93  1  0
 42 94  1  0
  5 54  1  1
  6 55  1  0
  3 50  1  6
  2 48  1  0
  2 49  1  0
  4 51  1  0
  4 52  1  0
  4 53  1  0
 11 58  1  0
 11 59  1  0
 11 60  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       4.960  -1.463   2.758  0.00  0.00           C+0
HETATM    2  C   UNK     0       3.666  -1.425   1.954  0.00  0.00           C+0
HETATM    3  C   UNK     0       3.673  -0.397   0.798  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.840   1.030   1.342  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.377  -0.502  -0.053  0.00  0.00           C+0
HETATM    6  N   UNK     0       2.185  -1.805  -0.701  0.00  0.00           N+0
HETATM    7  C   UNK     0       1.379  -2.855  -0.384  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.316  -3.770  -1.212  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.547  -2.885   0.923  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.602  -4.284   1.561  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.350  -4.218   3.068  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.515  -5.053   0.840  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.555  -3.995   0.491  0.00  0.00           C+0
HETATM   14  N   UNK     0      -0.874  -2.716   0.604  0.00  0.00           N+0
HETATM   15  C   UNK     0      -1.433  -1.469   0.498  0.00  0.00           C+0
HETATM   16  O   UNK     0      -0.800  -0.456   0.808  0.00  0.00           O+0
HETATM   17  C   UNK     0      -2.886  -1.337   0.001  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.885  -1.434   1.157  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.592  -0.573   2.397  0.00  0.00           C+0
HETATM   20  O   UNK     0      -4.609  -0.910   3.356  0.00  0.00           O+0
HETATM   21  C   UNK     0      -3.612   0.936   2.135  0.00  0.00           C+0
HETATM   22 Cl   UNK     0      -3.374   1.831   3.669  0.00  0.00          Cl+0
HETATM   23  O   UNK     0      -3.053  -0.050  -0.624  0.00  0.00           O+0
HETATM   24  C   UNK     0      -2.360   0.098  -1.793  0.00  0.00           C+0
HETATM   25  O   UNK     0      -1.901  -0.827  -2.446  0.00  0.00           O+0
HETATM   26  C   UNK     0      -2.261   1.561  -2.138  0.00  0.00           C+0
HETATM   27  C   UNK     0      -1.131   1.836  -3.122  0.00  0.00           C+0
HETATM   28  N   UNK     0      -1.587   1.964  -4.495  0.00  0.00           N+0
HETATM   29  C   UNK     0      -0.846   2.319  -5.588  0.00  0.00           C+0
HETATM   30  O   UNK     0      -1.406   2.337  -6.687  0.00  0.00           O+0
HETATM   31  C   UNK     0       0.674   2.587  -5.427  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.130   3.629  -6.454  0.00  0.00           C+0
HETATM   33  N   UNK     0       1.453   1.329  -5.560  0.00  0.00           N+0
HETATM   34  C   UNK     0       1.160   0.499  -6.730  0.00  0.00           C+0
HETATM   35  C   UNK     0       2.302   0.776  -4.600  0.00  0.00           C+0
HETATM   36  O   UNK     0       2.765  -0.361  -4.761  0.00  0.00           O+0
HETATM   37  C   UNK     0       2.726   1.609  -3.345  0.00  0.00           C+0
HETATM   38  C   UNK     0       3.726   2.753  -3.665  0.00  0.00           C+0
HETATM   39  C   UNK     0       5.008   2.341  -4.390  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.062   3.575  -2.416  0.00  0.00           C+0
HETATM   41  N   UNK     0       3.103   0.705  -2.216  0.00  0.00           N+0
HETATM   42  C   UNK     0       4.367  -0.019  -2.316  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.200   0.591  -1.153  0.00  0.00           C+0
HETATM   44  O   UNK     0       1.227   1.353  -1.072  0.00  0.00           O+0
HETATM   45  H   UNK     0       4.933  -2.295   3.468  0.00  0.00           H+0
HETATM   46  H   UNK     0       5.103  -0.546   3.336  0.00  0.00           H+0
HETATM   47  H   UNK     0       5.826  -1.604   2.104  0.00  0.00           H+0
HETATM   48  H   UNK     0       2.833  -1.218   2.636  0.00  0.00           H+0
HETATM   49  H   UNK     0       3.508  -2.430   1.548  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.551  -0.622   0.187  0.00  0.00           H+0
HETATM   51  H   UNK     0       4.779   1.142   1.891  0.00  0.00           H+0
HETATM   52  H   UNK     0       3.865   1.767   0.533  0.00  0.00           H+0
HETATM   53  H   UNK     0       3.018   1.294   2.016  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.544  -0.348   0.635  0.00  0.00           H+0
HETATM   55  H   UNK     0       2.559  -1.922  -1.637  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.882  -2.110   1.614  0.00  0.00           H+0
HETATM   57  H   UNK     0       1.571  -4.771   1.399  0.00  0.00           H+0
HETATM   58  H   UNK     0       1.137  -3.640   3.563  0.00  0.00           H+0
HETATM   59  H   UNK     0       0.348  -5.223   3.502  0.00  0.00           H+0
HETATM   60  H   UNK     0      -0.611  -3.747   3.303  0.00  0.00           H+0
HETATM   61  H   UNK     0      -0.128  -5.505  -0.080  0.00  0.00           H+0
HETATM   62  H   UNK     0      -0.939  -5.866   1.438  0.00  0.00           H+0
HETATM   63  H   UNK     0      -1.951  -4.123  -0.520  0.00  0.00           H+0
HETATM   64  H   UNK     0      -2.385  -4.015   1.202  0.00  0.00           H+0
HETATM   65  H   UNK     0      -3.120  -2.118  -0.731  0.00  0.00           H+0
HETATM   66  H   UNK     0      -4.886  -1.174   0.787  0.00  0.00           H+0
HETATM   67  H   UNK     0      -3.962  -2.478   1.485  0.00  0.00           H+0
HETATM   68  H   UNK     0      -2.636  -0.869   2.843  0.00  0.00           H+0
HETATM   69  H   UNK     0      -4.482  -0.313   4.118  0.00  0.00           H+0
HETATM   70  H   UNK     0      -2.816   1.256   1.462  0.00  0.00           H+0
HETATM   71  H   UNK     0      -4.580   1.255   1.737  0.00  0.00           H+0
HETATM   72  H   UNK     0      -3.230   1.910  -2.508  0.00  0.00           H+0
HETATM   73  H   UNK     0      -2.029   2.090  -1.205  0.00  0.00           H+0
HETATM   74  H   UNK     0      -0.663   2.791  -2.859  0.00  0.00           H+0
HETATM   75  H   UNK     0      -0.359   1.062  -3.104  0.00  0.00           H+0
HETATM   76  H   UNK     0      -2.543   1.718  -4.729  0.00  0.00           H+0
HETATM   77  H   UNK     0       0.837   3.034  -4.449  0.00  0.00           H+0
HETATM   78  H   UNK     0       0.617   4.582  -6.282  0.00  0.00           H+0
HETATM   79  H   UNK     0       2.208   3.804  -6.388  0.00  0.00           H+0
HETATM   80  H   UNK     0       0.909   3.328  -7.483  0.00  0.00           H+0
HETATM   81  H   UNK     0       1.052   1.119  -7.622  0.00  0.00           H+0
HETATM   82  H   UNK     0       0.233  -0.052  -6.546  0.00  0.00           H+0
HETATM   83  H   UNK     0       1.957  -0.225  -6.923  0.00  0.00           H+0
HETATM   84  H   UNK     0       1.817   2.117  -3.024  0.00  0.00           H+0
HETATM   85  H   UNK     0       3.213   3.437  -4.351  0.00  0.00           H+0
HETATM   86  H   UNK     0       5.522   3.231  -4.773  0.00  0.00           H+0
HETATM   87  H   UNK     0       5.715   1.832  -3.731  0.00  0.00           H+0
HETATM   88  H   UNK     0       4.798   1.696  -5.248  0.00  0.00           H+0
HETATM   89  H   UNK     0       4.648   4.460  -2.684  0.00  0.00           H+0
HETATM   90  H   UNK     0       3.149   3.920  -1.920  0.00  0.00           H+0
HETATM   91  H   UNK     0       4.646   2.997  -1.694  0.00  0.00           H+0
HETATM   92  H   UNK     0       4.671  -0.156  -3.355  0.00  0.00           H+0
HETATM   93  H   UNK     0       4.318  -1.008  -1.868  0.00  0.00           H+0
HETATM   94  H   UNK     0       5.132   0.563  -1.795  0.00  0.00           H+0
CONECT    1    2   45   46   47                                             
CONECT    2    3    1   48   49                                             
CONECT    3    5    2    4   50                                             
CONECT    4    3   51   52   53                                             
CONECT    5   43    6    3   54                                             
CONECT    6    5    7   55                                                  
CONECT    7    9    6    8                                                  
CONECT    8    7                                                            
CONECT    9   14   10    7   56                                             
CONECT   10    9   12   11   57                                             
CONECT   11   10   58   59   60                                             
CONECT   12   10   13   61   62                                             
CONECT   13   12   14   63   64                                             
CONECT   14    9   13   15                                                  
CONECT   15   16   17   14                                                  
CONECT   16   15                                                            
CONECT   17   23   18   15   65                                             
CONECT   18   17   19   66   67                                             
CONECT   19   18   21   20   68                                             
CONECT   20   19   69                                                       
CONECT   21   19   22   70   71                                             
CONECT   22   21                                                            
CONECT   23   24   17                                                       
CONECT   24   25   26   23                                                  
CONECT   25   24                                                            
CONECT   26   27   24   72   73                                             
CONECT   27   26   28   74   75                                             
CONECT   28   29   27   76                                                  
CONECT   29   30   31   28                                                  
CONECT   30   29                                                            
CONECT   31   32   33   29   77                                             
CONECT   32   31   78   79   80                                             
CONECT   33   35   34   31                                                  
CONECT   34   33   81   82   83                                             
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   41   84                                             
CONECT   38   37   39   40   85                                             
CONECT   39   38   86   87   88                                             
CONECT   40   38   89   90   91                                             
CONECT   41   37   43   42                                                  
CONECT   42   41   92   93   94                                             
CONECT   43   41    5   44                                                  
CONECT   44   43                                                            
CONECT   45    1                                                            
CONECT   46    1                                                            
CONECT   47    1                                                            
CONECT   48    2                                                            
CONECT   49    2                                                            
CONECT   50    3                                                            
CONECT   51    4                                                            
CONECT   52    4                                                            
CONECT   53    4                                                            
CONECT   54    5                                                            
CONECT   55    6                                                            
CONECT   56    9                                                            
CONECT   57   10                                                            
CONECT   58   11                                                            
CONECT   59   11                                                            
CONECT   60   11                                                            
CONECT   61   12                                                            
CONECT   62   12                                                            
CONECT   63   13                                                            
CONECT   64   13                                                            
CONECT   65   17                                                            
CONECT   66   18                                                            
CONECT   67   18                                                            
CONECT   68   19                                                            
CONECT   69   20                                                            
CONECT   70   21                                                            
CONECT   71   21                                                            
CONECT   72   26                                                            
CONECT   73   26                                                            
CONECT   74   27                                                            
CONECT   75   27                                                            
CONECT   76   28                                                            
CONECT   77   31                                                            
CONECT   78   32                                                            
CONECT   79   32                                                            
CONECT   80   32                                                            
CONECT   81   34                                                            
CONECT   82   34                                                            
CONECT   83   34                                                            
CONECT   84   37                                                            
CONECT   85   38                                                            
CONECT   86   39                                                            
CONECT   87   39                                                            
CONECT   88   39                                                            
CONECT   89   40                                                            
CONECT   90   40                                                            
CONECT   91   40                                                            
CONECT   92   42                                                            
CONECT   93   42                                                            
CONECT   94   42                                                            
MASTER        0    0    0    0    0    0    0    0   94    0  190    0
END

RDKit          3D

94 95  0  0  0  0  0  0  0  0999 V2000
    4.9595   -1.4626    2.7577 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6657   -1.4249    1.9540 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6733   -0.3969    0.7978 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8400    1.0301    1.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3773   -0.5016   -0.0530 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.6023   -4.2840    1.5612 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3498   -4.2175    3.0682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5146   -5.0531    0.8400 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1310    1.8358   -3.1217 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5872    1.9642   -4.4955 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8460    2.3191   -5.5885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4055    2.3368   -6.6872 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6736    2.5865   -5.4271 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1299    3.6291   -6.4539 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4530    1.3290   -5.5604 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1599    0.4986   -6.7302 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3019    0.7762   -4.6002 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7261    2.7532   -3.6647 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0079    2.3414   -4.3901 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0617    3.5747   -2.4162 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1029    0.7054   -2.2156 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3667   -0.0186   -2.3164 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2270    1.3531   -1.0716 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1034   -0.5455    3.3356 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8256   -1.6040    2.1038 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8325   -1.2181    2.6360 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5079   -2.4302    1.5481 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.8655    1.7672    0.5334 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0179    1.2935    2.0156 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.9392   -5.8660    1.4378 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.1202   -2.1180   -0.7312 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6355   -0.8694    2.8427 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1322    0.5629   -1.7950 H   0  0  0  0  0  0  0  0  0  0  0  0
 15 16  2  0
 14  9  1  0
 29 30  2  0
 27 26  1  0
 24 25  2  0
 31 32  1  0
 26 24  1  0
 33 35  1  0
 34 33  1  0
 35 36  2  0
 24 23  1  0
 35 37  1  0
  9 10  1  0
 37 38  1  0
 23 17  1  0
 38 39  1  0
 33 31  1  0
 38 40  1  0
 17 18  1  0
 37 41  1  0
 10 12  1  0
 41 43  1  0
 17 15  1  0
 41 42  1  0
 31 29  1  0
 43  5  1  0
 18 19  1  0
 43 44  2  0
 12 13  1  0
  5  6  1  0
 19 21  1  0
  9  7  1  0
  6  7  1  0
 29 28  1  0
  7  8  2  0
 21 22  1  0
  5  3  1  0
 13 14  1  0
  3  2  1  0
 19 20  1  0
  3  4  1  0
 15 14  1  0
 10 11  1  0
 28 27  1  0
  2  1  1  0
  9 56  1  1
 10 57  1  1
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 12 62  1  0
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 34 82  1  0
 34 83  1  0
 31 77  1  1
 28 76  1  0
 27 74  1  0
 27 75  1  0
 26 72  1  0
 26 73  1  0
 17 65  1  6
 18 66  1  0
 18 67  1  0
 19 68  1  1
 21 70  1  0
 21 71  1  0
 20 69  1  0
 32 78  1  0
 32 79  1  0
 32 80  1  0
 37 84  1  1
 38 85  1  6
 39 86  1  0
 39 87  1  0
 39 88  1  0
 40 89  1  0
 40 90  1  0
 40 91  1  0
 42 92  1  0
 42 93  1  0
 42 94  1  0
  5 54  1  1
  6 55  1  0
  3 50  1  6
  2 48  1  0
  2 49  1  0
  4 51  1  0
  4 52  1  0
  4 53  1  0
 11 58  1  0
 11 59  1  0
 11 60  1  0
  1 45  1  0
  1 46  1  0
  1 47  1  0
M  END

View in JSmol

Synonyms

Value	Source
[b-Me-pro]destruxin e chlorohydrin	Generator
[Β-me-pro]destruxin e chlorohydrin	Generator

Chemical Formula

C₃₀H₅₀ClN₅O₈

Average Mass

644.2100 Da

Monoisotopic Mass

643.33479 Da

IUPAC Name

(3S,6S,9S,16R,21S,21aS)-3-[(2S)-butan-2-yl]-16-[(2S)-3-chloro-2-hydroxypropyl]-5,8,9,21-tetramethyl-6-(propan-2-yl)-icosahydropyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecane-1,4,7,10,14,17-hexone

Traditional Name

(3S,6S,9S,16R,21S,21aS)-3-[(2S)-butan-2-yl]-16-[(2S)-3-chloro-2-hydroxypropyl]-6-isopropyl-5,8,9,21-tetramethyl-dodecahydropyrrolo[1,2-d]1-oxa-4,7,10,13,16-pentaazacyclononadecane-1,4,7,10,14,17-hexone

CAS Registry Number

Not Available

SMILES

[H]O[C@]([H])(C([H])([H])Cl)C([H])([H])[C@@]1([H])OC(=O)C([H])([H])C([H])([H])N([H])C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N(C(=O)[C@@]([H])(N([H])C(=O)[C@@]2([H])N(C1=O)C([H])([H])C([H])([H])[C@]2([H])C([H])([H])[H])[C@@]([H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C([H])(C([H])([H])[H])C([H])([H])[H])C([H])([H])[H])C([H])([H])[H]

InChI Identifier

InChI=1S/C30H50ClN5O8/c1-9-17(4)23-29(42)35(8)24(16(2)3)30(43)34(7)19(6)26(39)32-12-10-22(38)44-21(14-20(37)15-31)28(41)36-13-11-18(5)25(36)27(40)33-23/h16-21,23-25,37H,9-15H2,1-8H3,(H,32,39)(H,33,40)/t17-,18-,19-,20-,21+,23-,24-,25-/m0/s1

InChI Key

QWYNOTGFLNERCP-YPIOOPGLSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CD₃CN/DMSO-d6(5:1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD₃CN/DMSO-d6(5:1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CD₃CN/DMSO-d6(5:1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CD₃CN/DMSO-d6(5:1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CD₃CN/DMSO-d6(5:1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CD₃CN/DMSO-d6(5:1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CD₃CN/DMSO-d6(5:1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CD₃CN/DMSO-d6(5:1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CD₃CN/DMSO-d6(5:1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CD₃CN/DMSO-d6(5:1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CD₃CN/DMSO-d6(5:1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CD₃CN/DMSO-d6(5:1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CD₃CN/DMSO-d6(5:1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CD₃CN/DMSO-d6(5:1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CD₃CN/DMSO-d6(5:1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CD₃CN/DMSO-d6(5:1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CD₃CN/DMSO-d6(5:1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CD₃CN/DMSO-d6(5:1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CD₃CN/DMSO-d6(5:1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CD₃CN/DMSO-d6(5:1), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Beauveria felina	JEOL database	Lira, S. P., et al, J. Antibiotics 59, 553 (2006).

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
Macrolide
Macrolactam
Alpha-amino acid or derivatives
Tertiary carboxylic acid amide
Pyrrolidine
Secondary carboxylic acid amide
Secondary alcohol
Lactone
Lactam
Halohydrin
Chlorohydrin
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
Organochloride
Organohalogen compound
Carbonyl group
Alkyl halide
Alkyl chloride
Alcohol
Aliphatic heteropolycyclic compound

Molecular Framework

Aliphatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	1.78	ALOGPS
logP	0.22	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	12.45	ChemAxon
pKa (Strongest Basic)	-2.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	165.66 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	162.01 m³·mol⁻¹	ChemAxon
Polarizability	67.25 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

17248909

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16090296

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Lira SP, Vita-Marques AM, Seleghim MH, Bugni TS, LaBarbera DV, Sette LD, Sponchiado SR, Ireland CM, Berlinck RG: New destruxins from the marine-derived fungus Beauveria felina. J Antibiot (Tokyo). 2006 Sep;59(9):553-63. doi: 10.1038/ja.2006.76. [PubMed:17136888 ]
Lira, S. P., et al. (2006). Lira, S. P., et al, J. Antibiotics 59, 553 (2006).. J. Antibiotics.

Showing NP-Card for [beta-Me-Pro] destruxin E chlorohydrin (NP0030208)

MOL for NP0030208 ([beta-Me-Pro] destruxin E chlorohydrin)

3D MOL for NP0030208 ([beta-Me-Pro] destruxin E chlorohydrin)

3D SDF for NP0030208 ([beta-Me-Pro] destruxin E chlorohydrin)

3D-SDF for NP0030208 ([beta-Me-Pro] destruxin E chlorohydrin)

PDB for NP0030208 ([beta-Me-Pro] destruxin E chlorohydrin)

3D PDB for NP0030208 ([beta-Me-Pro] destruxin E chlorohydrin)

SMILES for NP0030208 ([beta-Me-Pro] destruxin E chlorohydrin)

INCHI for NP0030208 ([beta-Me-Pro] destruxin E chlorohydrin)

Structure for NP0030208 ([beta-Me-Pro] destruxin E chlorohydrin)

3D Structure for NP0030208 ([beta-Me-Pro] destruxin E chlorohydrin)