NP-MRD: Showing NP-Card for [(3s,6s,9s,12r,13r,14r,15r)-5,8,11,13-tetrahydroxy-6-[(1r)-1-hydroxyethyl]-9-isopropyl-12,14-dimethyl-2-oxo-15-tridecyl-1-oxa-4,7,10-triazacyclopentadeca-4,7,10-trien-3-yl]methyl acetate (NP0189512)

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Record Information

Version

2.0

Created at

2022-09-04 06:00:22 UTC

Updated at

2022-09-04 06:00:22 UTC

NP-MRD ID

NP0189512

Secondary Accession Numbers

None

Natural Product Identification

Common Name

[(3s,6s,9s,12r,13r,14r,15r)-5,8,11,13-tetrahydroxy-6-[(1r)-1-hydroxyethyl]-9-isopropyl-12,14-dimethyl-2-oxo-15-tridecyl-1-oxa-4,7,10-triazacyclopentadeca-4,7,10-trien-3-yl]methyl acetate

Description

Stevastelin B 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. Stevastelin B is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. [(3s,6s,9s,12r,13r,14r,15r)-5,8,11,13-tetrahydroxy-6-[(1r)-1-hydroxyethyl]-9-isopropyl-12,14-dimethyl-2-oxo-15-tridecyl-1-oxa-4,7,10-triazacyclopentadeca-4,7,10-trien-3-yl]methyl acetate was first documented in 2005 (PMID: 16277304). Based on a literature review very few articles have been published on stevastelin B.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042208002D          

 46 46  0  0  1  0            999 V2000
   -4.2220    5.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5075    5.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7930    5.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0786    5.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3641    5.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6496    5.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0649    5.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7793    5.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4938    5.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2083    5.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9227    5.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    5.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3517    5.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3517    6.7901    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5752    6.5112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0701    7.1635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2455    7.1383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5344    7.8455    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    2.5150    8.8469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7162    9.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.6447   10.5722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4083   10.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606   10.7650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3304    5.6701    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
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 14 13  1  6  0  0  0
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 32 33  1  4  0  0  0
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 35 37  1  0  0  0  0
 34 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  4  0  0  0
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 41 42  1  1  0  0  0
 41 43  1  0  0  0  0
 43 44  1  6  0  0  0
 43 45  1  0  0  0  0
 14 45  1  0  0  0  0
 45 46  1  1  0  0  0
M  END

     RDKit          3D

107107  0  0  0  0  0  0  0  0999 V2000
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 43 44  1  0
 43 45  1  0
 45 46  1  0
 34 35  1  0
 35 36  1  0
 35 37  1  0
 27 28  1  0
 28 29  1  0
 28 30  1  0
 45 14  1  0
  1 47  1  0
  1 48  1  0
  1 49  1  0
  2 50  1  0
  2 51  1  0
  3 52  1  0
  3 53  1  0
  4 54  1  0
  4 55  1  0
  5 56  1  0
  5 57  1  0
  6 58  1  0
  6 59  1  0
  7 60  1  0
  7 61  1  0
  8 62  1  0
  8 63  1  0
  9 64  1  0
  9 65  1  0
 10 66  1  0
 10 67  1  0
 11 68  1  0
 11 69  1  0
 12 70  1  0
 12 71  1  0
 13 72  1  0
 13 73  1  0
 14 74  1  6
 18 75  1  1
 19 76  1  0
 19 77  1  0
 22 78  1  0
 22 79  1  0
 22 80  1  0
 26 81  1  0
 27 82  1  1
 33 88  1  0
 34 89  1  1
 40 97  1  0
 41 98  1  1
 42 99  1  0
 42100  1  0
 42101  1  0
 43102  1  1
 44103  1  0
 45104  1  1
 46105  1  0
 46106  1  0
 46107  1  0
 35 90  1  0
 36 91  1  0
 36 92  1  0
 36 93  1  0
 37 94  1  0
 37 95  1  0
 37 96  1  0
 28 83  1  6
 29 84  1  0
 29 85  1  0
 29 86  1  0
 30 87  1  0
M  END


  Mrv1652309042208002D          

 46 46  0  0  1  0            999 V2000
   -4.2220    5.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5075    5.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7930    5.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0786    5.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3641    5.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6496    5.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0649    5.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7793    5.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4938    5.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2083    5.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9227    5.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6372    5.5526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3517    5.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3517    6.7901    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5752    6.5112    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0701    7.1635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2455    7.1383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5344    7.8455    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7356    8.0519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5150    8.8469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7162    9.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1381    8.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4956    9.8482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4515    8.7445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1038    9.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8674    8.9373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9924   10.0671    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.2288   10.3794    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5766    9.8742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1175   11.1968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6447   10.5722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4083   10.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0606   10.7650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5196    9.4424    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.1719    9.9476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9355    9.6353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5623   10.6744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2832    9.1301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3946    8.3127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1582    8.0004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7423    7.8075    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9787    8.1199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8536    6.9901    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.6172    6.6778    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2013    6.4849    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3304    5.6701    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
 14 13  1  6  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  1  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 18 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  4  0  0  0
 25 27  1  0  0  0  0
 27 28  1  6  0  0  0
 28 29  1  0  0  0  0
 28 30  1  1  0  0  0
 27 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  4  0  0  0
 32 34  1  0  0  0  0
 34 35  1  1  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 34 38  1  0  0  0  0
 38 39  2  0  0  0  0
 39 40  1  4  0  0  0
 39 41  1  0  0  0  0
 41 42  1  1  0  0  0
 41 43  1  0  0  0  0
 43 44  1  6  0  0  0
 43 45  1  0  0  0  0
 14 45  1  0  0  0  0
 45 46  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0189512

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCCCCCCCCCCCC[C@H]1OC(=O)[C@H](COC(C)=O)N=C(O)[C@@H](N=C(O)[C@@H](N=C(O)[C@H](C)[C@H](O)[C@H]1C)C(C)C)[C@@H](C)O

> <INCHI_IDENTIFIER>
InChI=1S/C34H61N3O9/c1-8-9-10-11-12-13-14-15-16-17-18-19-27-22(4)30(40)23(5)31(41)36-28(21(2)3)32(42)37-29(24(6)38)33(43)35-26(34(44)46-27)20-45-25(7)39/h21-24,26-30,38,40H,8-20H2,1-7H3,(H,35,43)(H,36,41)(H,37,42)/t22-,23+,24+,26-,27+,28-,29-,30+/m0/s1

> <INCHI_KEY>
UTYDHKYGSNIIDV-RFYOCORYSA-N

> <FORMULA>
C34H61N3O9

> <MOLECULAR_WEIGHT>
655.874

> <EXACT_MASS>
655.440780556

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
107

> <JCHEM_AVERAGE_POLARIZABILITY>
75.43063509993284

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(3S,6S,9S)-5,8,11,13-tetrahydroxy-6-[(1R)-1-hydroxyethyl]-12,14-dimethyl-2-oxo-9-(propan-2-yl)-15-tridecyl-1-oxa-4,7,10-triazacyclopentadeca-4,7,10-trien-3-yl]methyl acetate

> <JCHEM_LOGP>
4.126410603313052

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.0240674274936756

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.5935150253375845

> <JCHEM_PKA_STRONGEST_BASIC>
7.777278817036073

> <JCHEM_POLAR_SURFACE_AREA>
190.82999999999996

> <JCHEM_REFRACTIVITY>
174.0363000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
[(3S,6S,9S)-5,8,11,13-tetrahydroxy-6-[(1R)-1-hydroxyethyl]-9-isopropyl-12,14-dimethyl-2-oxo-15-tridecyl-1-oxa-4,7,10-triazacyclopentadeca-4,7,10-trien-3-yl]methyl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0      -7.881  11.135   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -6.547  10.365   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -5.214  11.135   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -3.880  10.365   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -2.546  11.135   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -1.213  10.365   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       0.121  11.135   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       1.455  10.365   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.788  11.135   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       4.122  10.365   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.456  11.135   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.789  10.365   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.123  11.135   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       8.123  12.675   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       6.674  12.154   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       5.731  13.372   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.192  13.325   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       6.597  14.645   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.106  15.030   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.695  16.514   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       3.204  16.899   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.124  15.801   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       2.792  18.383   0.000  0.00  0.00           O+0
HETATM   24  N   UNK     0       6.443  16.323   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0       7.660  17.266   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       9.086  16.683   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       7.453  18.792   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.027  19.375   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.810  18.432   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       5.819  20.901   0.000  0.00  0.00           O+0
HETATM   31  N   UNK     0       8.670  19.735   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0      10.095  19.152   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      11.313  20.095   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      10.303  17.626   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.521  18.569   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      12.946  17.986   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      12.250  19.925   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0      11.729  17.043   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      11.937  15.517   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      13.362  14.934   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      10.719  14.574   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       9.294  15.157   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      10.927  13.048   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      12.352  12.465   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       9.709  12.105   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       9.950  10.584   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                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   45                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   24                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   18   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   31                                                  
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   27   32                                                       
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35   38                                                  
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35                                                            
CONECT   38   34   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   14   46                                                  
CONECT   46   45                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   92    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₄H₆₁N₃O₉

Average Mass

655.8740 Da

Monoisotopic Mass

655.44078 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CCCCCCCCCCCCC[C@H]1OC(=O)[C@H](COC(C)=O)N=C(O)[C@@H](N=C(O)[C@@H](N=C(O)[C@H](C)[C@H](O)[C@H]1C)C(C)C)[C@@H](C)O

InChI Identifier

InChI=1S/C34H61N3O9/c1-8-9-10-11-12-13-14-15-16-17-18-19-27-22(4)30(40)23(5)31(41)36-28(21(2)3)32(42)37-29(24(6)38)33(43)35-26(34(44)46-27)20-45-25(7)39/h21-24,26-30,38,40H,8-20H2,1-7H3,(H,35,43)(H,36,41)(H,37,42)/t22-,23+,24+,26-,27+,28-,29-,30+/m0/s1

InChI Key

UTYDHKYGSNIIDV-RFYOCORYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Depsipeptides

Direct Parent

Cyclic depsipeptides

Alternative Parents

Substituents

Cyclic depsipeptide
Macrolide lactam
Alpha-amino acid ester
Macrolactam
Alpha-amino acid or derivatives
Dicarboxylic acid or derivatives
Carboxamide group
Carboxylic acid ester
Lactam
Lactone
Secondary carboxylic acid amide
Secondary alcohol
Carboxylic acid derivative
Oxacycle
Azacycle
Organoheterocyclic compound
Hydrocarbon derivative
Organic oxide
Alcohol
Organopnictogen compound
Carbonyl group
Organic nitrogen compound
Organic oxygen compound
Organooxygen compound
Organonitrogen compound
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

cyclodepsipeptide (CHEBI:66522 )
macrocycle (CHEBI:66522 )

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

C00016702

Chemspider ID

8683911

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

10508510

PDB ID

Not Available

ChEBI ID

66522

Good Scents ID

Not Available

References

General References

Sarabia F, Chammaa S: Synthetic studies on stevastelins. 1. Total synthesis of stevastelins B and B3. J Org Chem. 2005 Sep 30;70(20):7846-57. doi: 10.1021/jo050625l. [PubMed:16277304 ]
LOTUS database [Link]

Showing NP-Card for [(3s,6s,9s,12r,13r,14r,15r)-5,8,11,13-tetrahydroxy-6-[(1r)-1-hydroxyethyl]-9-isopropyl-12,14-dimethyl-2-oxo-15-tridecyl-1-oxa-4,7,10-triazacyclopentadeca-4,7,10-trien-3-yl]methyl acetate (NP0189512)

MOL for NP0189512 ([(3s,6s,9s,12r,13r,14r,15r)-5,8,11,13-tetrahydroxy-6-[(1r)-1-hydroxyethyl]-9-isopropyl-12,14-dimethyl-2-oxo-15-tridecyl-1-oxa-4,7,10-triazacyclopentadeca-4,7,10-trien-3-yl]methyl acetate)

3D MOL for NP0189512 ([(3s,6s,9s,12r,13r,14r,15r)-5,8,11,13-tetrahydroxy-6-[(1r)-1-hydroxyethyl]-9-isopropyl-12,14-dimethyl-2-oxo-15-tridecyl-1-oxa-4,7,10-triazacyclopentadeca-4,7,10-trien-3-yl]methyl acetate)

3D SDF for NP0189512 ([(3s,6s,9s,12r,13r,14r,15r)-5,8,11,13-tetrahydroxy-6-[(1r)-1-hydroxyethyl]-9-isopropyl-12,14-dimethyl-2-oxo-15-tridecyl-1-oxa-4,7,10-triazacyclopentadeca-4,7,10-trien-3-yl]methyl acetate)

3D-SDF for NP0189512 ([(3s,6s,9s,12r,13r,14r,15r)-5,8,11,13-tetrahydroxy-6-[(1r)-1-hydroxyethyl]-9-isopropyl-12,14-dimethyl-2-oxo-15-tridecyl-1-oxa-4,7,10-triazacyclopentadeca-4,7,10-trien-3-yl]methyl acetate)

PDB for NP0189512 ([(3s,6s,9s,12r,13r,14r,15r)-5,8,11,13-tetrahydroxy-6-[(1r)-1-hydroxyethyl]-9-isopropyl-12,14-dimethyl-2-oxo-15-tridecyl-1-oxa-4,7,10-triazacyclopentadeca-4,7,10-trien-3-yl]methyl acetate)

3D PDB for NP0189512 ([(3s,6s,9s,12r,13r,14r,15r)-5,8,11,13-tetrahydroxy-6-[(1r)-1-hydroxyethyl]-9-isopropyl-12,14-dimethyl-2-oxo-15-tridecyl-1-oxa-4,7,10-triazacyclopentadeca-4,7,10-trien-3-yl]methyl acetate)

SMILES for NP0189512 ([(3s,6s,9s,12r,13r,14r,15r)-5,8,11,13-tetrahydroxy-6-[(1r)-1-hydroxyethyl]-9-isopropyl-12,14-dimethyl-2-oxo-15-tridecyl-1-oxa-4,7,10-triazacyclopentadeca-4,7,10-trien-3-yl]methyl acetate)

INCHI for NP0189512 ([(3s,6s,9s,12r,13r,14r,15r)-5,8,11,13-tetrahydroxy-6-[(1r)-1-hydroxyethyl]-9-isopropyl-12,14-dimethyl-2-oxo-15-tridecyl-1-oxa-4,7,10-triazacyclopentadeca-4,7,10-trien-3-yl]methyl acetate)

Structure for NP0189512 ([(3s,6s,9s,12r,13r,14r,15r)-5,8,11,13-tetrahydroxy-6-[(1r)-1-hydroxyethyl]-9-isopropyl-12,14-dimethyl-2-oxo-15-tridecyl-1-oxa-4,7,10-triazacyclopentadeca-4,7,10-trien-3-yl]methyl acetate)

3D Structure for NP0189512 ([(3s,6s,9s,12r,13r,14r,15r)-5,8,11,13-tetrahydroxy-6-[(1r)-1-hydroxyethyl]-9-isopropyl-12,14-dimethyl-2-oxo-15-tridecyl-1-oxa-4,7,10-triazacyclopentadeca-4,7,10-trien-3-yl]methyl acetate)