NP-MRD: Showing NP-Card for (3r,6r,9s,12s,15r,18r,21s,24s,27r,30r,33s,36s)-5,11,17,23,29,35-hexahydroxy-3,6,9,15,18,21,27,30,33-nonaisopropyl-12,24,36-trimethyl-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexaazacyclohexatriaconta-4,10,16,22,28,34-hexaene-2,8,14,20,26,32-hexone (NP0143946)

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Record Information

Version

2.0

Created at

2022-09-01 22:48:22 UTC

Updated at

2022-09-01 22:48:22 UTC

NP-MRD ID

NP0143946

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(3r,6r,9s,12s,15r,18r,21s,24s,27r,30r,33s,36s)-5,11,17,23,29,35-hexahydroxy-3,6,9,15,18,21,27,30,33-nonaisopropyl-12,24,36-trimethyl-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexaazacyclohexatriaconta-4,10,16,22,28,34-hexaene-2,8,14,20,26,32-hexone

Description

Valinomycin 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. Valinomycin 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. (3r,6r,9s,12s,15r,18r,21s,24s,27r,30r,33s,36s)-5,11,17,23,29,35-hexahydroxy-3,6,9,15,18,21,27,30,33-nonaisopropyl-12,24,36-trimethyl-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexaazacyclohexatriaconta-4,10,16,22,28,34-hexaene-2,8,14,20,26,32-hexone is found in Solibacillus silvestris, Streptomyces araujoniae, Streptomyces cyaneofuscatus, Streptomyces griseus, Streptomyces levoris and Streptomyces tsusimaensis. (3r,6r,9s,12s,15r,18r,21s,24s,27r,30r,33s,36s)-5,11,17,23,29,35-hexahydroxy-3,6,9,15,18,21,27,30,33-nonaisopropyl-12,24,36-trimethyl-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexaazacyclohexatriaconta-4,10,16,22,28,34-hexaene-2,8,14,20,26,32-hexone was first documented in 2022 (PMID: 36016355). Based on a literature review a small amount of articles have been published on valinomycin (PMID: 35961396) (PMID: 35900329) (PMID: 35877870) (PMID: 35837472).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022200482D          

 78 78  0  0  1  0            999 V2000
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M  END

     RDKit          3D

168168  0  0  0  0  0  0  0  0999 V2000
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M  END


  Mrv1652309022200482D          

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    7.9523    2.4369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8724    2.6664    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2849    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8724    4.0954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1099    3.3809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    2.6664    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0474    3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3829    4.2451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3329    3.9039    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3329    4.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    3.4914    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    4.2059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6184    4.9204    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    4.2059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9684    4.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    4.9204    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3809    5.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    3.4914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2539    3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7690    4.5714    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    3.4914    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8250    3.9039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1105    3.4914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250    4.7289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    2.6664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0392    3.0020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  4  2  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  4  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  6  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  4  0  0  0
 18 20  1  0  0  0  0
 20 21  1  6  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 20 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  1  1  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  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
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  6  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 39 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  4  0  0  0
 44 46  1  0  0  0  0
 46 47  1  6  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 46 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  2  0  0  0  0
 51 53  1  0  0  0  0
 53 54  1  1  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 53 57  1  0  0  0  0
 57 58  2  0  0  0  0
 58 59  1  4  0  0  0
 58 60  1  0  0  0  0
 60 61  1  1  0  0  0
 60 62  1  0  0  0  0
 62 63  1  0  0  0  0
 63 64  2  0  0  0  0
 63 65  1  0  0  0  0
 65 66  1  6  0  0  0
 66 67  1  0  0  0  0
 66 68  1  0  0  0  0
 65 69  1  0  0  0  0
 69 70  2  0  0  0  0
 70 71  1  4  0  0  0
 70 72  1  0  0  0  0
 72 73  1  6  0  0  0
 73 74  1  0  0  0  0
 73 75  1  0  0  0  0
 72 76  1  0  0  0  0
 76 77  1  0  0  0  0
  4 77  1  0  0  0  0
 77 78  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0143946

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC(C)[C@H]1OC(=O)[C@@H](N=C(O)[C@H](C)OC(=O)[C@H](N=C(O)[C@H](OC(=O)[C@@H](N=C(O)[C@H](C)OC(=O)[C@H](N=C(O)[C@H](OC(=O)[C@@H](N=C(O)[C@H](C)OC(=O)[C@H](N=C1O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C54H90N6O18/c1-22(2)34-49(67)73-31(19)43(61)55-38(26(9)10)53(71)77-41(29(15)16)47(65)59-36(24(5)6)51(69)75-33(21)45(63)57-39(27(11)12)54(72)78-42(30(17)18)48(66)60-35(23(3)4)50(68)74-32(20)44(62)56-37(25(7)8)52(70)76-40(28(13)14)46(64)58-34/h22-42H,1-21H3,(H,55,61)(H,56,62)(H,57,63)(H,58,64)(H,59,65)(H,60,66)/t31-,32-,33-,34+,35+,36+,37-,38-,39-,40+,41+,42+/m0/s1

> <INCHI_KEY>
FCFNRCROJUBPLU-DNDCDFAISA-N

> <FORMULA>
C54H90N6O18

> <MOLECULAR_WEIGHT>
1111.338

> <EXACT_MASS>
1110.631160082

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
168

> <JCHEM_AVERAGE_POLARIZABILITY>
116.43418101142488

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3S,6S,9R,12R,15S,18S,21R,24R,27S,33R,36R)-5,11,17,23,29,35-hexahydroxy-6,18,30-trimethyl-3,9,12,15,21,24,27,33,36-nonakis(propan-2-yl)-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexaazacyclohexatriaconta-4,10,16,22,28,34-hexaene-2,8,14,20,26,32-hexone

> <ALOGPS_LOGP>
4.13

> <JCHEM_LOGP>
10.84181741

> <ALOGPS_LOGS>
-5.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.147788024059693

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.75424046427778

> <JCHEM_PKA_STRONGEST_BASIC>
0.6470365424336854

> <JCHEM_POLAR_SURFACE_AREA>
353.34000000000003

> <JCHEM_REFRACTIVITY>
279.9606

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.44e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,6R,9S,12S,15R,18R,21S,24S,27R,30R,33S)-5,11,17,23,29,35-hexahydroxy-3,6,9,15,18,21,27,30,33-nonaisopropyl-12,24,36-trimethyl-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexaazacyclohexatriaconta-4,10,16,22,28,34-hexaene-2,8,14,20,26,32-hexone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0      -1.746   4.977   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -0.976   3.644   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -1.746   2.310   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       0.564   3.644   0.000  0.00  0.00           C+0
HETATM    5  N   UNK     0       1.334   2.310   0.000  0.00  0.00           N+0
HETATM    6  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      -1.532   1.379   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       0.564  -2.104   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0      -0.976  -2.104   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.334  -3.437   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.564  -4.771   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -6.105   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.976  -4.771   0.000  0.00  0.00           C+0
HETATM   17  N   UNK     0       2.874  -3.437   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0       2.874  -4.977   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.247  -6.384   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       4.207  -5.747   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       4.207  -7.287   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.541  -8.057   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.874  -8.057   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       5.541  -4.977   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       6.311  -6.311   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       6.472  -7.843   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       7.851  -6.311   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.621  -7.645   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      10.161  -7.645   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       7.851  -8.978   0.000  0.00  0.00           C+0
HETATM   31  N   UNK     0       8.621  -4.977   0.000  0.00  0.00           N+0
HETATM   32  C   UNK     0       9.955  -5.747   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      10.860  -6.993   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      11.288  -4.977   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      12.622  -5.747   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0      11.288  -3.437   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0      12.828  -3.437   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      13.598  -4.771   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      13.598  -2.104   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      15.138  -2.104   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      15.908  -0.770   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      15.908  -3.437   0.000  0.00  0.00           C+0
HETATM   43  N   UNK     0      12.828  -0.770   0.000  0.00  0.00           N+0
HETATM   44  C   UNK     0      14.162   0.000   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      15.694   0.161   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0      14.162   1.540   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      15.496   2.310   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      15.496   3.850   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      16.829   1.540   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      12.828   2.310   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0      13.598   3.644   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0      14.844   4.549   0.000  0.00  0.00           O+0
HETATM   53  C   UNK     0      12.828   4.977   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      13.598   6.311   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      12.828   7.645   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      15.138   6.311   0.000  0.00  0.00           C+0
HETATM   57  N   UNK     0      11.288   4.977   0.000  0.00  0.00           N+0
HETATM   58  C   UNK     0      11.288   6.517   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      11.915   7.924   0.000  0.00  0.00           O+0
HETATM   60  C   UNK     0       9.955   7.287   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0       9.955   8.827   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0       8.621   6.517   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0       7.851   7.851   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0       8.621   9.185   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0       6.311   7.851   0.000  0.00  0.00           C+0
HETATM   66  C   UNK     0       5.541   9.185   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0       4.001   9.185   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       6.311  10.518   0.000  0.00  0.00           C+0
HETATM   69  N   UNK     0       5.541   6.517   0.000  0.00  0.00           N+0
HETATM   70  C   UNK     0       4.207   7.287   0.000  0.00  0.00           C+0
HETATM   71  O   UNK     0       3.302   8.533   0.000  0.00  0.00           O+0
HETATM   72  C   UNK     0       2.874   6.517   0.000  0.00  0.00           C+0
HETATM   73  C   UNK     0       1.540   7.287   0.000  0.00  0.00           C+0
HETATM   74  C   UNK     0       0.206   6.517   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0       1.540   8.827   0.000  0.00  0.00           C+0
HETATM   76  O   UNK     0       2.874   4.977   0.000  0.00  0.00           O+0
HETATM   77  C   UNK     0       1.334   4.977   0.000  0.00  0.00           C+0
HETATM   78  O   UNK     0      -0.073   5.604   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5   77                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11   14   17                                                  
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   13   18                                                       
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   24                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21                                                            
CONECT   24   20   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   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   43                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   39   44                                                       
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   50                                                  
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47                                                            
CONECT   50   46   51                                                       
CONECT   51   50   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   54   57                                                  
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54                                                            
CONECT   57   53   58                                                       
CONECT   58   57   59   60                                                  
CONECT   59   58                                                            
CONECT   60   58   61   62                                                  
CONECT   61   60                                                            
CONECT   62   60   63                                                       
CONECT   63   62   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63   66   69                                                  
CONECT   66   65   67   68                                                  
CONECT   67   66                                                            
CONECT   68   66                                                            
CONECT   69   65   70                                                       
CONECT   70   69   71   72                                                  
CONECT   71   70                                                            
CONECT   72   70   73   76                                                  
CONECT   73   72   74   75                                                  
CONECT   74   73                                                            
CONECT   75   73                                                            
CONECT   76   72   77                                                       
CONECT   77   76    4   78                                                  
CONECT   78   77                                                            
MASTER        0    0    0    0    0    0    0    0   78    0  156    0
END

View in JSmol

Synonyms

Value	Source
Cyclic(D-alpha-hydroxyisovaleryl-D-valyl-L-lactoyl-L-valyl-D-alpha-hydroxyisovaleryl-D-valyl-L-lactoyl-L-valyl-D-alpha-hydroxyisovaleryl-D-valyl-L-lactoyl-L-valyl)	ChEBI
Cyclo[-D-O-val-D-val-L-O-ala-L-val]3	ChEBI
Cyclic(D-a-hydroxyisovaleryl-D-valyl-L-lactoyl-L-valyl-D-a-hydroxyisovaleryl-D-valyl-L-lactoyl-L-valyl-D-a-hydroxyisovaleryl-D-valyl-L-lactoyl-L-valyl)	Generator
Cyclic(D-α-hydroxyisovaleryl-D-valyl-L-lactoyl-L-valyl-D-α-hydroxyisovaleryl-D-valyl-L-lactoyl-L-valyl-D-α-hydroxyisovaleryl-D-valyl-L-lactoyl-L-valyl)	Generator

Chemical Formula

C₅₄H₉₀N₆O₁₈

Average Mass

1111.3380 Da

Monoisotopic Mass

1110.63116 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CC(C)[C@H]1OC(=O)[C@@H](N=C(O)[C@H](C)OC(=O)[C@H](N=C(O)[C@H](OC(=O)[C@@H](N=C(O)[C@H](C)OC(=O)[C@H](N=C(O)[C@H](OC(=O)[C@@H](N=C(O)[C@H](C)OC(=O)[C@H](N=C1O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C

InChI Identifier

InChI=1S/C54H90N6O18/c1-22(2)34-49(67)73-31(19)43(61)55-38(26(9)10)53(71)77-41(29(15)16)47(65)59-36(24(5)6)51(69)75-33(21)45(63)57-39(27(11)12)54(72)78-42(30(17)18)48(66)60-35(23(3)4)50(68)74-32(20)44(62)56-37(25(7)8)52(70)76-40(28(13)14)46(64)58-34/h22-42H,1-21H3,(H,55,61)(H,56,62)(H,57,63)(H,58,64)(H,59,65)(H,60,66)/t31-,32-,33-,34+,35+,36+,37-,38-,39-,40+,41+,42+/m0/s1

InChI Key

FCFNRCROJUBPLU-DNDCDFAISA-N

Experimental Spectra

Not Available

Predicted Spectra

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

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Solibacillus silvestris	LOTUS Database	35616633
Streptomyces araujoniae	LOTUS Database	35616633
Streptomyces cyaneofuscatus	LOTUS Database	35616633
Streptomyces griseus	LOTUS Database	35616633
Streptomyces levoris	LOTUS Database	35616633
Streptomyces tsusimaensis	LOTUS Database	35616633

Chemical Taxonomy

Description

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

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Depsipeptides

Direct Parent

Cyclic depsipeptides

Alternative Parents

Substituents

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

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

cyclodepsipeptide (CHEBI:28545 )
macrocycle (CHEBI:28545 )

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	4.13	ALOGPS
logS	-5.2	ALOGPS

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

21493802

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Valinomycin

METLIN ID

Not Available

PubChem Compound

3000706

PDB ID

Not Available

ChEBI ID

28545

Good Scents ID

Not Available

References

General References

Tanaka Y, Tanabe E, Nonaka Y, Uemura M, Tajima T, Ochiai K: Ionophore Antibiotics Inhibit Type II Feline Coronavirus Proliferation In Vitro. Viruses. 2022 Aug 6;14(8):1734. doi: 10.3390/v14081734. [PubMed:36016355 ]
Malas KM, Lambert DS, Heisner JS, Camara AKS, Stowe DF: Time and charge/pH-dependent activation of K(+) channel-mediated K(+) influx and K(+)/H(+) exchange in guinea pig heart isolated mitochondria; role in bioenergetic stability. Biochim Biophys Acta Bioenerg. 2022 Nov 1;1863(8):148908. doi: 10.1016/j.bbabio.2022.148908. Epub 2022 Aug 9. [PubMed:35961396 ]
Hernandez-Garduno S, Chavez JC, Matamoros-Volante A, Sanchez-Guevara Y, Torres P, Trevino CL, Nishigaki T: Hyperpolarization induces cytosolic alkalization of mouse sperm flagellum probably through sperm Na+/H+ exchanger. Reproduction. 2022 Aug 24;164(4):125-134. doi: 10.1530/REP-22-0101. Print 2022 Oct 1. [PubMed:35900329 ]
Belosludtseva NV, Pavlik LL, Belosludtsev KN, Saris NL, Shigaeva MI, Mironova GD: The Short-Term Opening of Cyclosporin A-Independent Palmitate/Sr(2+)-Induced Pore Can Underlie Ion Efflux in the Oscillatory Mode of Functioning of Rat Liver Mitochondria. Membranes (Basel). 2022 Jun 28;12(7):667. doi: 10.3390/membranes12070667. [PubMed:35877870 ]
Plocinska R, Wasik K, Plocinski P, Lechowicz E, Antczak M, Blaszczyk E, Dziadek B, Slomka M, Rumijowska-Galewicz A, Dziadek J: The Orphan Response Regulator Rv3143 Modulates the Activity of the NADH Dehydrogenase Complex (Nuo) in Mycobacterium tuberculosis via Protein-Protein Interactions. Front Cell Infect Microbiol. 2022 Jun 28;12:909507. doi: 10.3389/fcimb.2022.909507. eCollection 2022. [PubMed:35837472 ]
LOTUS database [Link]

Showing NP-Card for (3r,6r,9s,12s,15r,18r,21s,24s,27r,30r,33s,36s)-5,11,17,23,29,35-hexahydroxy-3,6,9,15,18,21,27,30,33-nonaisopropyl-12,24,36-trimethyl-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexaazacyclohexatriaconta-4,10,16,22,28,34-hexaene-2,8,14,20,26,32-hexone (NP0143946)

MOL for NP0143946 ((3r,6r,9s,12s,15r,18r,21s,24s,27r,30r,33s,36s)-5,11,17,23,29,35-hexahydroxy-3,6,9,15,18,21,27,30,33-nonaisopropyl-12,24,36-trimethyl-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexaazacyclohexatriaconta-4,10,16,22,28,34-hexaene-2,8,14,20,26,32-hexone)

3D MOL for NP0143946 ((3r,6r,9s,12s,15r,18r,21s,24s,27r,30r,33s,36s)-5,11,17,23,29,35-hexahydroxy-3,6,9,15,18,21,27,30,33-nonaisopropyl-12,24,36-trimethyl-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexaazacyclohexatriaconta-4,10,16,22,28,34-hexaene-2,8,14,20,26,32-hexone)

3D SDF for NP0143946 ((3r,6r,9s,12s,15r,18r,21s,24s,27r,30r,33s,36s)-5,11,17,23,29,35-hexahydroxy-3,6,9,15,18,21,27,30,33-nonaisopropyl-12,24,36-trimethyl-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexaazacyclohexatriaconta-4,10,16,22,28,34-hexaene-2,8,14,20,26,32-hexone)

3D-SDF for NP0143946 ((3r,6r,9s,12s,15r,18r,21s,24s,27r,30r,33s,36s)-5,11,17,23,29,35-hexahydroxy-3,6,9,15,18,21,27,30,33-nonaisopropyl-12,24,36-trimethyl-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexaazacyclohexatriaconta-4,10,16,22,28,34-hexaene-2,8,14,20,26,32-hexone)

PDB for NP0143946 ((3r,6r,9s,12s,15r,18r,21s,24s,27r,30r,33s,36s)-5,11,17,23,29,35-hexahydroxy-3,6,9,15,18,21,27,30,33-nonaisopropyl-12,24,36-trimethyl-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexaazacyclohexatriaconta-4,10,16,22,28,34-hexaene-2,8,14,20,26,32-hexone)

3D PDB for NP0143946 ((3r,6r,9s,12s,15r,18r,21s,24s,27r,30r,33s,36s)-5,11,17,23,29,35-hexahydroxy-3,6,9,15,18,21,27,30,33-nonaisopropyl-12,24,36-trimethyl-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexaazacyclohexatriaconta-4,10,16,22,28,34-hexaene-2,8,14,20,26,32-hexone)

SMILES for NP0143946 ((3r,6r,9s,12s,15r,18r,21s,24s,27r,30r,33s,36s)-5,11,17,23,29,35-hexahydroxy-3,6,9,15,18,21,27,30,33-nonaisopropyl-12,24,36-trimethyl-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexaazacyclohexatriaconta-4,10,16,22,28,34-hexaene-2,8,14,20,26,32-hexone)

INCHI for NP0143946 ((3r,6r,9s,12s,15r,18r,21s,24s,27r,30r,33s,36s)-5,11,17,23,29,35-hexahydroxy-3,6,9,15,18,21,27,30,33-nonaisopropyl-12,24,36-trimethyl-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexaazacyclohexatriaconta-4,10,16,22,28,34-hexaene-2,8,14,20,26,32-hexone)

Structure for NP0143946 ((3r,6r,9s,12s,15r,18r,21s,24s,27r,30r,33s,36s)-5,11,17,23,29,35-hexahydroxy-3,6,9,15,18,21,27,30,33-nonaisopropyl-12,24,36-trimethyl-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexaazacyclohexatriaconta-4,10,16,22,28,34-hexaene-2,8,14,20,26,32-hexone)

3D Structure for NP0143946 ((3r,6r,9s,12s,15r,18r,21s,24s,27r,30r,33s,36s)-5,11,17,23,29,35-hexahydroxy-3,6,9,15,18,21,27,30,33-nonaisopropyl-12,24,36-trimethyl-1,7,13,19,25,31-hexaoxa-4,10,16,22,28,34-hexaazacyclohexatriaconta-4,10,16,22,28,34-hexaene-2,8,14,20,26,32-hexone)