NP-MRD: Showing NP-Card for Kulokekahilide 2 (NP0073892)

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Record Information

Version

2.0

Created at

2022-04-28 19:06:32 UTC

Updated at

2022-04-28 19:06:32 UTC

NP-MRD ID

NP0073892

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Kulokekahilide 2

Description

(3R,6R,12R,15S,18R,21E,24S,25S,26S)-12-benzyl-26-(but-2-en-2-yl)-18-[(2R)-butan-2-yl]-6-[(2S)-butan-2-yl]-5,8,17,24-tetrahydroxy-3,10,13,15,21,25-hexamethyl-1,19-dioxa-4,7,10,13,16-pentaazacyclohexacosa-4,7,16,21-tetraene-2,11,14,20-tetrone 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. Kulokekahilide 2 is found in Philinopsis speciosa. Based on a literature review very few articles have been published on (3R,6R,12R,15S,18R,21E,24S,25S,26S)-12-benzyl-26-(but-2-en-2-yl)-18-[(2R)-butan-2-yl]-6-[(2S)-butan-2-yl]-5,8,17,24-tetrahydroxy-3,10,13,15,21,25-hexamethyl-1,19-dioxa-4,7,10,13,16-pentaazacyclohexacosa-4,7,16,21-tetraene-2,11,14,20-tetrone.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304282221062D          

 59 60  0  0  1  0            999 V2000
    5.0013    7.0125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0013    7.8375    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.4302    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    8.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    7.0125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1447    6.6000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592    5.3625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.8592    4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.2881    2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.8592    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.0026   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.5737   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737    5.7750    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
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 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
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 28 29  2  0  0  0  0
 28 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
  1 33  1  0  0  0  0
 33 34  1  6  0  0  0
 30 35  1  0  0  0  0
 26 36  1  6  0  0  0
 36 37  1  0  0  0  0
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 22 40  1  6  0  0  0
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  1 59  1  1  0  0  0
M  END

     RDKit          3D

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 48114  1  0
M  END


  Mrv1652304282221062D          

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    8.5737   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7158    6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724    7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
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 24 25  2  0  0  0  0
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 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
  1 33  1  0  0  0  0
 33 34  1  6  0  0  0
 30 35  1  0  0  0  0
 26 36  1  6  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 36 39  1  6  0  0  0
 22 40  1  6  0  0  0
 19 41  1  0  0  0  0
 18 42  1  6  0  0  0
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 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
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 47 48  2  0  0  0  0
 43 48  1  0  0  0  0
 15 49  1  0  0  0  0
 10 50  1  1  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 50 53  1  6  0  0  0
  6 54  1  6  0  0  0
  2 55  1  1  0  0  0
 55 56  2  0  0  0  0
 56 57  1  0  0  0  0
 55 58  1  0  0  0  0
  1 59  1  1  0  0  0
M  END
> <DATABASE_ID>
NP0073892

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](C)[C@H]1NC(=O)CN(C)C(=O)[C@@H](CC2=CC=CC=C2)N(C)C(=O)[C@H](C)NC(=O)[C@H](OC(=O)\C(C)=C\C[C@H](O)[C@H](C)[C@H](OC(=O)[C@@H](C)NC1=O)C(\C)=C\C)[C@H](C)CC

> <INCHI_IDENTIFIER>
InChI=1S/C44H67N5O10/c1-13-25(4)36-39(52)46-31(10)44(57)58-37(26(5)14-2)29(8)34(50)22-21-28(7)43(56)59-38(27(6)15-3)40(53)45-30(9)41(54)49(12)33(23-32-19-17-16-18-20-32)42(55)48(11)24-35(51)47-36/h14,16-21,25,27,29-31,33-34,36-38,50H,13,15,22-24H2,1-12H3,(H,45,53)(H,46,52)(H,47,51)/b26-14+,28-21+/t25-,27+,29-,30-,31+,33+,34-,36+,37+,38+/m0/s1

> <INCHI_KEY>
NOJSWHRVVVMCLD-LTRQESLTSA-N

> <FORMULA>
C44H67N5O10

> <MOLECULAR_WEIGHT>
826.045

> <EXACT_MASS>
825.488793377

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
126

> <JCHEM_AVERAGE_POLARIZABILITY>
88.78961832678263

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3R,6R,12R,15S,18R,21E,24S,25S,26S)-12-benzyl-26-[(2E)-but-2-en-2-yl]-18-[(2R)-butan-2-yl]-6-[(2S)-butan-2-yl]-24-hydroxy-3,10,13,15,21,25-hexamethyl-1,19-dioxa-4,7,10,13,16-pentaazacyclohexacos-21-ene-2,5,8,11,14,17,20-heptone

> <ALOGPS_LOGP>
4.66

> <JCHEM_LOGP>
4.2598774483333335

> <ALOGPS_LOGS>
-5.02

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.455235458615903

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.898703248289857

> <JCHEM_PKA_STRONGEST_BASIC>
-2.883874242373487

> <JCHEM_POLAR_SURFACE_AREA>
200.74999999999997

> <JCHEM_REFRACTIVITY>
223.3385

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.80e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(3R,6R,12R,15S,18R,21E,24S,25S,26S)-12-benzyl-26-[(2E)-but-2-en-2-yl]-18-[(2R)-butan-2-yl]-6-[(2S)-butan-2-yl]-24-hydroxy-3,10,13,15,21,25-hexamethyl-1,19-dioxa-4,7,10,13,16-pentaazacyclohexacos-21-ene-2,5,8,11,14,17,20-heptone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 28-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   28-APR-22         0                                  
HETATM    1  C   UNK     0       9.336  13.090   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       9.336  14.630   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      10.669  15.400   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      12.003  14.630   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      13.337  15.400   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      12.003  13.090   0.000  0.00  0.00           C+0
HETATM    7  N   UNK     0      13.337  12.320   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      13.337  10.780   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0      12.003  10.010   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      14.670  10.010   0.000  0.00  0.00           C+0
HETATM   11  N   UNK     0      14.670   8.470   0.000  0.00  0.00           N+0
HETATM   12  C   UNK     0      16.004   7.700   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      17.338   8.470   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      16.004   6.160   0.000  0.00  0.00           C+0
HETATM   15  N   UNK     0      17.338   5.390   0.000  0.00  0.00           N+0
HETATM   16  C   UNK     0      17.338   3.850   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      18.672   3.080   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      16.004   3.080   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0      16.004   1.540   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0      14.670   0.770   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      14.670  -0.770   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      13.337   3.080   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0      12.003   3.850   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      10.669   3.080   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      12.003   5.390   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      10.669   6.160   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      10.669   7.700   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0      12.003   8.470   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       9.336   8.470   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       9.336  10.010   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.002  10.780   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       8.002  12.320   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       6.668  13.090   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       8.002   7.700   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       9.336   5.390   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.764   3.374   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      12.003   0.770   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      16.631   0.133   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      17.338   2.310   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      17.338   0.770   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      18.672  -0.000   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      18.672  -1.540   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      17.338  -2.310   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      16.004  -1.540   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      16.004  -0.000   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      18.672   6.160   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0      16.004  10.780   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0      16.004  12.320   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0      17.338  13.090   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      17.338  10.010   0.000  0.00  0.00           C+0
HETATM   54  C   UNK     0      10.669  12.320   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0       8.002  15.400   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0       8.002  16.940   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0       6.668  17.710   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0       6.668  14.630   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0       9.962  11.683   0.000  0.00  0.00           C+0
CONECT    1    2   33   59                                                  
CONECT    2    1    3   55                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   54                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11   50                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14   16   49                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   42                                                  
CONECT   19   18   20   41                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   40                                                  
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   36                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29   30                                                  
CONECT   29   28                                                            
CONECT   30   28   31   35                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32    1   34                                                  
CONECT   34   33                                                            
CONECT   35   30                                                            
CONECT   36   26   37   39                                                  
CONECT   37   36   38                                                       
CONECT   38   37                                                            
CONECT   39   36                                                            
CONECT   40   22                                                            
CONECT   41   19                                                            
CONECT   42   18   43                                                       
CONECT   43   42   44   48                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48                                                       
CONECT   48   47   43                                                       
CONECT   49   15                                                            
CONECT   50   10   51   53                                                  
CONECT   51   50   52                                                       
CONECT   52   51                                                            
CONECT   53   50                                                            
CONECT   54    6                                                            
CONECT   55    2   56   58                                                  
CONECT   56   55   57                                                       
CONECT   57   56                                                            
CONECT   58   55                                                            
CONECT   59    1                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  120    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₄₄H₆₇N₅O₁₀

Average Mass

826.0450 Da

Monoisotopic Mass

825.48879 Da

IUPAC Name

(3R,6R,12R,15S,18R,21E,24S,25S,26S)-12-benzyl-26-[(2E)-but-2-en-2-yl]-18-[(2R)-butan-2-yl]-6-[(2S)-butan-2-yl]-24-hydroxy-3,10,13,15,21,25-hexamethyl-1,19-dioxa-4,7,10,13,16-pentaazacyclohexacos-21-ene-2,5,8,11,14,17,20-heptone

Traditional Name

CAS Registry Number

Not Available

SMILES

CC[C@H](C)[C@H]1NC(=O)CN(C)C(=O)[C@@H](CC2=CC=CC=C2)N(C)C(=O)[C@H](C)NC(=O)[C@H](OC(=O)\C(C)=C\C[C@H](O)[C@H](C)[C@H](OC(=O)[C@@H](C)NC1=O)C(\C)=C\C)[C@H](C)CC

InChI Identifier

InChI=1S/C44H67N5O10/c1-13-25(4)36-39(52)46-31(10)44(57)58-37(26(5)14-2)29(8)34(50)22-21-28(7)43(56)59-38(27(6)15-3)40(53)45-30(9)41(54)49(12)33(23-32-19-17-16-18-20-32)42(55)48(11)24-35(51)47-36/h14,16-21,25,27,29-31,33-34,36-38,50H,13,15,22-24H2,1-12H3,(H,45,53)(H,46,52)(H,47,51)/b26-14+,28-21+/t25-,27+,29-,30-,31+,33+,34-,36+,37+,38+/m0/s1

InChI Key

NOJSWHRVVVMCLD-LTRQESLTSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Philinopsis speciosa	Animalia	KNApSAcK

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
Macrolactam
Alpha-amino acid ester
Alpha-amino acid or derivatives
Benzenoid
Dicarboxylic acid or derivatives
Monocyclic benzene moiety
Cyclic carboximidic acid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary carboxylic acid amide
Secondary alcohol
Lactone
Lactam
Carboxylic acid ester
Carboxamide group
Oxacycle
Azacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Polyol
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Alcohol
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

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

Predicted Properties

Property	Value	Source
logP	4.66	ALOGPS
logP	4.26	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	11.9	ChemAxon
pKa (Strongest Basic)	-2.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	200.75 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	223.34 m³·mol⁻¹	ChemAxon
Polarizability	88.79 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

163105237

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Kulokekahilide 2 (NP0073892)

MOL for NP0073892 (Kulokekahilide 2)

3D MOL for NP0073892 (Kulokekahilide 2)

3D SDF for NP0073892 (Kulokekahilide 2)

3D-SDF for NP0073892 (Kulokekahilide 2)

PDB for NP0073892 (Kulokekahilide 2)

3D PDB for NP0073892 (Kulokekahilide 2)

SMILES for NP0073892 (Kulokekahilide 2)

INCHI for NP0073892 (Kulokekahilide 2)

Structure for NP0073892 (Kulokekahilide 2)

3D Structure for NP0073892 (Kulokekahilide 2)