NP-MRD: Showing NP-Card for 6-[(2s)-butan-2-yl]-5,11,17,23,29,35-hexahydroxy-3,15,18,27,30-pentaisopropyl-9,21,33-trimethyl-12,24,36-tris(2-methylpropyl)-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 (NP0148576)

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Record Information

Version

2.0

Created at

2022-09-02 04:20:29 UTC

Updated at

2022-09-02 04:20:29 UTC

NP-MRD ID

NP0148576

Secondary Accession Numbers

None

Natural Product Identification

Common Name

6-[(2s)-butan-2-yl]-5,11,17,23,29,35-hexahydroxy-3,15,18,27,30-pentaisopropyl-9,21,33-trimethyl-12,24,36-tris(2-methylpropyl)-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

Homocereulide 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. 6-[(2s)-butan-2-yl]-5,11,17,23,29,35-hexahydroxy-3,15,18,27,30-pentaisopropyl-9,21,33-trimethyl-12,24,36-tris(2-methylpropyl)-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 2019 (PMID: 30665680). Based on a literature review very few articles have been published on Homocereulide.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309022206202D          

 82 82  0  0  1  0            999 V2000
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M  END


  Mrv1652309022206202D          

 82 82  0  0  1  0            999 V2000
   -1.7605    2.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3809    4.2059    0.0000 C   0  0  0  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
    3.3809    5.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    6.3493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2059    5.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9684    3.4914    0.0000 O   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
    2.2539    4.7289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    3.4914    0.0000 C   0  0  0  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 N   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
  3  4  1  1  0  0  0
  3  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 11  9  1  4  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 14 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 26 22  1  4  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 29 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  1  0  0  0  0
 38 36  1  4  0  0  0
 38 39  2  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
 43 45  1  0  0  0  0
 41 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  2  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 50 51  1  0  0  0  0
 50 52  1  0  0  0  0
 53 49  1  4  0  0  0
 53 54  2  0  0  0  0
 54 55  1  0  0  0  0
 54 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
 57 59  1  0  0  0  0
 56 60  1  0  0  0  0
 60 61  1  0  0  0  0
 61 62  2  0  0  0  0
 61 63  1  0  0  0  0
 63 64  1  0  0  0  0
 65 63  1  4  0  0  0
 65 66  2  0  0  0  0
 66 67  1  0  0  0  0
 66 68  1  0  0  0  0
 68 69  1  0  0  0  0
 69 70  1  0  0  0  0
 70 71  1  0  0  0  0
 70 72  1  0  0  0  0
 68 73  1  0  0  0  0
 73 74  1  0  0  0  0
 74 75  2  0  0  0  0
 74 76  1  0  0  0  0
 76 77  1  0  0  0  0
 77 78  1  0  0  0  0
 77 79  1  0  0  0  0
 80 76  1  4  0  0  0
 80 81  2  0  0  0  0
  5 81  1  0  0  0  0
 81 82  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0148576

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](C)C1OC(=O)C(C)N=C(O)C(CC(C)C)OC(=O)C(N=C(O)C(OC(=O)C(C)N=C(O)C(CC(C)C)OC(=O)C(N=C(O)C(OC(=O)C(C)N=C(O)C(CC(C)C)OC(=O)C(N=C1O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C58H98N6O18/c1-22-34(18)46-52(70)64-43(31(12)13)58(76)79-39(24-27(4)5)48(66)60-36(20)54(72)81-44(32(14)15)50(68)62-41(29(8)9)56(74)77-38(23-26(2)3)47(65)59-35(19)53(71)80-45(33(16)17)51(69)63-42(30(10)11)57(75)78-40(25-28(6)7)49(67)61-37(21)55(73)82-46/h26-46H,22-25H2,1-21H3,(H,59,65)(H,60,66)(H,61,67)(H,62,68)(H,63,69)(H,64,70)/t34-,35?,36?,37?,38?,39?,40?,41?,42?,43?,44?,45?,46?/m0/s1

> <INCHI_KEY>
CFCIXEUIPLBOOH-SORGKVSXSA-N

> <FORMULA>
C58H98N6O18

> <MOLECULAR_WEIGHT>
1167.446

> <EXACT_MASS>
1166.69376034

> <JCHEM_ACCEPTOR_COUNT>
18

> <JCHEM_ATOM_COUNT>
180

> <JCHEM_AVERAGE_POLARIZABILITY>
125.86369425702773

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[(2S)-butan-2-yl]-5,11,17,23,29,35-hexahydroxy-9,21,33-trimethyl-12,24,36-tris(2-methylpropyl)-3,15,18,27,30-pentakis(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>
4.36

> <JCHEM_LOGP>
12.386230879999998

> <ALOGPS_LOGS>
-5.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
3.1380302809705594

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.745961335374624

> <JCHEM_PKA_STRONGEST_BASIC>
0.7757355111443864

> <JCHEM_POLAR_SURFACE_AREA>
353.34000000000003

> <JCHEM_REFRACTIVITY>
298.59559999999993

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.02e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-[(2S)-butan-2-yl]-5,11,17,23,29,35-hexahydroxy-3,15,18,27,30-pentaisopropyl-9,21,33-trimethyl-12,24,36-tris(2-methylpropyl)-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      -3.286   4.977   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -1.746   4.977   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -0.976   3.644   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -1.746   2.310   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.564   3.644   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -1.532   1.379   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0       1.334  -0.770   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0       0.564  -2.104   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -0.976  -2.104   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       1.334  -3.437   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.564  -4.771   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  C   UNK     0      -1.746  -6.105   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.746  -3.437   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       2.874  -3.437   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       2.874  -4.977   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       1.540  -5.747   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       4.207  -5.747   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.207  -7.287   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.541  -8.057   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       2.874  -8.057   0.000  0.00  0.00           C+0
HETATM   26  N   UNK     0       5.541  -4.977   0.000  0.00  0.00           N+0
HETATM   27  C   UNK     0       6.311  -6.311   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       6.472  -7.843   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       7.851  -6.311   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.621  -7.645   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      10.161  -7.645   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       7.851  -8.978   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       8.621  -4.977   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0       9.955  -5.747   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      10.860  -6.993   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      11.288  -4.977   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      12.622  -5.747   0.000  0.00  0.00           C+0
HETATM   38  N   UNK     0      11.288  -3.437   0.000  0.00  0.00           N+0
HETATM   39  C   UNK     0      12.828  -3.437   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      13.598  -4.771   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      13.598  -2.104   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      15.138  -2.104   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      15.908  -3.437   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      17.448  -3.437   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      15.138  -4.771   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0      12.828  -0.770   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      14.162   0.000   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0      15.496  -0.770   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      14.162   1.540   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      15.496   2.310   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      15.496   3.850   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      16.829   1.540   0.000  0.00  0.00           C+0
HETATM   53  N   UNK     0      12.828   2.310   0.000  0.00  0.00           N+0
HETATM   54  C   UNK     0      13.598   3.644   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0      14.844   4.549   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0      12.828   4.977   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      13.598   6.311   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      12.828   7.645   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0      15.138   6.311   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      11.288   4.977   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      11.288   6.517   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      11.915   7.924   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0       9.955   7.287   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0       9.955   8.827   0.000  0.00  0.00           C+0
HETATM   65  N   UNK     0       8.621   6.517   0.000  0.00  0.00           N+0
HETATM   66  C   UNK     0       7.851   7.851   0.000  0.00  0.00           C+0
HETATM   67  O   UNK     0       8.621   9.185   0.000  0.00  0.00           O+0
HETATM   68  C   UNK     0       6.311   7.851   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       5.541   9.185   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0       6.311  10.518   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0       5.541  11.852   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0       7.851  10.518   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0       5.541   6.517   0.000  0.00  0.00           O+0
HETATM   74  C   UNK     0       4.207   7.287   0.000  0.00  0.00           C+0
HETATM   75  O   UNK     0       4.207   8.827   0.000  0.00  0.00           O+0
HETATM   76  C   UNK     0       2.874   6.517   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0       1.540   7.287   0.000  0.00  0.00           C+0
HETATM   78  C   UNK     0       0.206   6.517   0.000  0.00  0.00           C+0
HETATM   79  C   UNK     0       1.540   8.827   0.000  0.00  0.00           C+0
HETATM   80  N   UNK     0       2.874   4.977   0.000  0.00  0.00           N+0
HETATM   81  C   UNK     0       1.334   4.977   0.000  0.00  0.00           C+0
HETATM   82  O   UNK     0      -0.073   5.604   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   81                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   19                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16                                                            
CONECT   19   14   20                                                       
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   26                                                  
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23                                                            
CONECT   26   22   27                                                       
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   33                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30                                                            
CONECT   32   30                                                            
CONECT   33   29   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   46                                                  
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   41   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   53                                                  
CONECT   50   49   51   52                                                  
CONECT   51   50                                                            
CONECT   52   50                                                            
CONECT   53   49   54                                                       
CONECT   54   53   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57   60                                                  
CONECT   57   56   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57                                                            
CONECT   60   56   61                                                       
CONECT   61   60   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63   66                                                       
CONECT   66   65   67   68                                                  
CONECT   67   66                                                            
CONECT   68   66   69   73                                                  
CONECT   69   68   70                                                       
CONECT   70   69   71   72                                                  
CONECT   71   70                                                            
CONECT   72   70                                                            
CONECT   73   68   74                                                       
CONECT   74   73   75   76                                                  
CONECT   75   74                                                            
CONECT   76   74   77   80                                                  
CONECT   77   76   78   79                                                  
CONECT   78   77                                                            
CONECT   79   77                                                            
CONECT   80   76   81                                                       
CONECT   81   80    5   82                                                  
CONECT   82   81                                                            
MASTER        0    0    0    0    0    0    0    0   82    0  164    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₅₈H₉₈N₆O₁₈

Average Mass

1167.4460 Da

Monoisotopic Mass

1166.69376 Da

IUPAC Name

6-[(2S)-butan-2-yl]-5,11,17,23,29,35-hexahydroxy-9,21,33-trimethyl-12,24,36-tris(2-methylpropyl)-3,15,18,27,30-pentakis(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

Traditional Name

6-[(2S)-butan-2-yl]-5,11,17,23,29,35-hexahydroxy-3,15,18,27,30-pentaisopropyl-9,21,33-trimethyl-12,24,36-tris(2-methylpropyl)-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

CAS Registry Number

Not Available

SMILES

CC[C@H](C)C1OC(=O)C(C)N=C(O)C(CC(C)C)OC(=O)C(N=C(O)C(OC(=O)C(C)N=C(O)C(CC(C)C)OC(=O)C(N=C(O)C(OC(=O)C(C)N=C(O)C(CC(C)C)OC(=O)C(N=C1O)C(C)C)C(C)C)C(C)C)C(C)C)C(C)C

InChI Identifier

InChI=1S/C58H98N6O18/c1-22-34(18)46-52(70)64-43(31(12)13)58(76)79-39(24-27(4)5)48(66)60-36(20)54(72)81-44(32(14)15)50(68)62-41(29(8)9)56(74)77-38(23-26(2)3)47(65)59-35(19)53(71)80-45(33(16)17)51(69)63-42(30(10)11)57(75)78-40(25-28(6)7)49(67)61-37(21)55(73)82-46/h26-46H,22-25H2,1-21H3,(H,59,65)(H,60,66)(H,61,67)(H,62,68)(H,63,69)(H,64,70)/t34-,35?,36?,37?,38?,39?,40?,41?,42?,43?,44?,45?,46?/m0/s1

InChI Key

CFCIXEUIPLBOOH-SORGKVSXSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

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
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

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	4.36	ALOGPS
logP	12.39	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	2.75	ChemAxon
pKa (Strongest Basic)	0.78	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	18	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	353.34 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	298.6 m³·mol⁻¹	ChemAxon
Polarizability	125.86 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

78445205

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139586292

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Naka T, Hattori Y, Takenaka H, Ohta Y, Kirihata M, Tanimori S: Synthesis of the reported structure of homocereulide and its vacuolation assay. Bioorg Med Chem Lett. 2019 Mar 1;29(5):734-739. doi: 10.1016/j.bmcl.2019.01.007. Epub 2019 Jan 10. [PubMed:30665680 ]
LOTUS database [Link]

Showing NP-Card for 6-[(2s)-butan-2-yl]-5,11,17,23,29,35-hexahydroxy-3,15,18,27,30-pentaisopropyl-9,21,33-trimethyl-12,24,36-tris(2-methylpropyl)-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 (NP0148576)

MOL for NP0148576 (6-[(2s)-butan-2-yl]-5,11,17,23,29,35-hexahydroxy-3,15,18,27,30-pentaisopropyl-9,21,33-trimethyl-12,24,36-tris(2-methylpropyl)-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 NP0148576 (6-[(2s)-butan-2-yl]-5,11,17,23,29,35-hexahydroxy-3,15,18,27,30-pentaisopropyl-9,21,33-trimethyl-12,24,36-tris(2-methylpropyl)-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 NP0148576 (6-[(2s)-butan-2-yl]-5,11,17,23,29,35-hexahydroxy-3,15,18,27,30-pentaisopropyl-9,21,33-trimethyl-12,24,36-tris(2-methylpropyl)-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 NP0148576 (6-[(2s)-butan-2-yl]-5,11,17,23,29,35-hexahydroxy-3,15,18,27,30-pentaisopropyl-9,21,33-trimethyl-12,24,36-tris(2-methylpropyl)-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 NP0148576 (6-[(2s)-butan-2-yl]-5,11,17,23,29,35-hexahydroxy-3,15,18,27,30-pentaisopropyl-9,21,33-trimethyl-12,24,36-tris(2-methylpropyl)-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 NP0148576 (6-[(2s)-butan-2-yl]-5,11,17,23,29,35-hexahydroxy-3,15,18,27,30-pentaisopropyl-9,21,33-trimethyl-12,24,36-tris(2-methylpropyl)-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 NP0148576 (6-[(2s)-butan-2-yl]-5,11,17,23,29,35-hexahydroxy-3,15,18,27,30-pentaisopropyl-9,21,33-trimethyl-12,24,36-tris(2-methylpropyl)-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 NP0148576 (6-[(2s)-butan-2-yl]-5,11,17,23,29,35-hexahydroxy-3,15,18,27,30-pentaisopropyl-9,21,33-trimethyl-12,24,36-tris(2-methylpropyl)-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 NP0148576 (6-[(2s)-butan-2-yl]-5,11,17,23,29,35-hexahydroxy-3,15,18,27,30-pentaisopropyl-9,21,33-trimethyl-12,24,36-tris(2-methylpropyl)-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 NP0148576 (6-[(2s)-butan-2-yl]-5,11,17,23,29,35-hexahydroxy-3,15,18,27,30-pentaisopropyl-9,21,33-trimethyl-12,24,36-tris(2-methylpropyl)-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)