NP-MRD: Showing NP-Card for Kronopolitide B (NP0350592)

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Record Information

Version

2.0

Created at

2025-01-10 09:47:16 UTC

Updated at

2025-12-20 03:39:28 UTC

NP-MRD ID

NP0350592

Natural Product DOI

https://doi.org/10.57994/3569

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Kronopolitide B

Description

Not Available

Structure

MOL SDF PDB SMILES InChI


  Mrv2104 04092309562D          

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M  END
> <DATABASE_ID>
NP0350592

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC[C@H](O[C@H]1C[C@@](C)(O)[C@H](O[C@@H]2CC[C@@H](OC(=O)[C@H](C)[C@H](O[C@@H]3CC[C@@H](O)[C@@H](C)O3)C(\C)=C\C3=CC4=C(C=C3)C(=O)C(C)=CC4=O)[C@@H](C)O2)[C@H](C)O1)[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H]1OC(=O)\C=C/[C@H](C)[C@H](O)C[C@H](O)\C=C/C[C@@H](O)CC[C@@H](C)[C@H](O)C(=O)[C@]2(O)O[C@@H](C[C@H](O)[C@H]2O)C[C@@H](O)C[C@H](O)C[C@H](O)CCC[C@H](O)\C=C/[C@@H]1C

> <INCHI_IDENTIFIER>
InChI=1S/C86H134O29/c1-15-69(110-74-42-85(14,105)83(54(13)109-74)114-73-33-30-70(53(12)108-73)111-84(104)51(10)80(113-72-32-29-65(93)52(11)107-72)47(6)34-55-25-28-63-64(36-55)67(95)35-46(5)75(63)98)48(7)77(100)49(8)78(101)50(9)79-45(4)23-27-57(88)18-16-20-58(89)37-60(91)38-61(92)39-62-41-68(96)81(102)86(106,115-62)82(103)76(99)44(3)22-26-56(87)19-17-21-59(90)40-66(94)43(2)24-31-71(97)112-79/h17,21,23-25,27-28,31,34-36,43-45,48-54,56-62,65-66,68-70,72-74,76-81,83,87-94,96,99-102,105-106H,15-16,18-20,22,26,29-30,32-33,37-42H2,1-14H3/b21-17-,27-23-,31-24-,47-34+/t43-,44+,45-,48-,49+,50-,51+,52+,53+,54-,56+,57-,58+,59+,60+,61-,62+,65+,66+,68-,69-,70+,72+,73+,74-,76-,77-,78-,79-,80+,81+,83+,85+,86+/m0/s1

> <INCHI_KEY>
PZPPEOXIAYQFQK-GYCSQKPVSA-N

> <FORMULA>
C86H134O29

> <MOLECULAR_WEIGHT>
1631.989

> <EXACT_MASS>
1630.901078295

> <JCHEM_ACCEPTOR_COUNT>
27

> <JCHEM_ATOM_COUNT>
249

> <JCHEM_AVERAGE_POLARIZABILITY>
179.41202448669188

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
15

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,6R)-6-{[(2S,3R,4R,6R)-6-{[(3S,4R,5R,6R,7S,8S)-5,7-dihydroxy-4,6-dimethyl-8-[(1R,3S,5R,7R,11S,12E,14S,15S,18E,20S,21R,23S,24E,27S,30R,31S,33R,34R,35S)-3,5,7,11,21,23,27,31,33,34,35-undecahydroxy-14,20,30-trimethyl-17,32-dioxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-12,18,24-trien-15-yl]nonan-3-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl]oxy}-2-methyloxan-3-yl (2R,3S,4E)-3-{[(2S,5R,6R)-5-hydroxy-6-methyloxan-2-yl]oxy}-2,4-dimethyl-5-(6-methyl-5,8-dioxo-5,8-dihydronaphthalen-2-yl)pent-4-enoate

> <JCHEM_LOGP>
5.292538525333336

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.65359024457922

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.272767492008128

> <JCHEM_PKA_STRONGEST_BASIC>
-2.995736988920755

> <JCHEM_POLAR_SURFACE_AREA>
471.8700000000001

> <JCHEM_REFRACTIVITY>
426.1875999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
19

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2R,3R,6R)-6-{[(2S,3R,4R,6R)-6-{[(3S,4R,5R,6R,7S,8S)-5,7-dihydroxy-4,6-dimethyl-8-[(1R,3S,5R,7R,11S,12E,14S,15S,18E,20S,21R,23S,24E,27S,30R,31S,33R,34R,35S)-3,5,7,11,21,23,27,31,33,34,35-undecahydroxy-14,20,30-trimethyl-17,32-dioxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-12,18,24-trien-15-yl]nonan-3-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl]oxy}-2-methyloxan-3-yl (2R,3S,4E)-3-{[(2S,5R,6R)-5-hydroxy-6-methyloxan-2-yl]oxy}-2,4-dimethyl-5-(6-methyl-5,8-dioxonaphthalen-2-yl)pent-4-enoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-APR-23   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-APR-23         0                                  
HETATM    1  O   UNK     0      -8.556 -29.791   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -8.556 -28.251   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -9.889 -27.481   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0     -11.223 -28.251   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0     -11.223 -29.791   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0     -12.557 -30.561   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0     -13.890 -29.791   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0     -15.224 -30.561   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0     -16.558 -29.791   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0     -17.891 -30.561   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0     -17.891 -32.101   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0     -19.225 -29.791   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0     -19.225 -28.251   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0     -20.559 -27.481   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0     -20.559 -25.941   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0     -19.225 -25.171   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0     -17.891 -25.941   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0     -21.892 -25.171   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0     -23.226 -25.941   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0     -21.892 -23.631   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0     -20.559 -22.861   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0     -23.226 -22.861   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0     -24.560 -23.631   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0     -23.226 -21.321   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0     -21.892 -20.551   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0     -24.560 -20.551   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0     -25.893 -21.321   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0     -24.560 -19.011   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0     -26.093 -18.869   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0     -27.574 -18.447   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0     -28.953 -17.761   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0     -30.182 -16.833   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0     -31.219 -15.695   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0     -32.448 -16.623   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0     -32.030 -14.385   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0     -33.409 -15.072   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0     -32.586 -12.949   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0     -32.869 -11.436   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0     -34.403 -11.578   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0     -32.869  -9.896   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0     -32.586  -8.382   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0     -32.030  -6.946   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0     -31.219  -5.636   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0     -32.448  -4.708   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0     -30.182  -4.498   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0     -28.953  -3.570   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0     -27.574  -2.884   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0     -28.131  -1.448   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0     -26.093  -2.462   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0     -26.376  -0.949   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0     -24.560  -2.320   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0     -23.026  -2.462   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0     -23.837  -1.153   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0     -22.470  -1.026   0.000  0.00  0.00           C+0
HETATM   55  O   UNK     0     -23.435   0.173   0.000  0.00  0.00           O+0
HETATM   56  C   UNK     0     -20.948  -0.790   0.000  0.00  0.00           C+0
HETATM   57  O   UNK     0     -20.392   0.646   0.000  0.00  0.00           O+0
HETATM   58  C   UNK     0     -19.983  -1.990   0.000  0.00  0.00           C+0
HETATM   59  C   UNK     0     -20.539  -3.426   0.000  0.00  0.00           C+0
HETATM   60  C   UNK     0     -18.938  -4.498   0.000  0.00  0.00           C+0
HETATM   61  C   UNK     0     -17.900  -5.636   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0     -16.671  -4.708   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0     -17.089  -6.946   0.000  0.00  0.00           C+0
HETATM   64  C   UNK     0     -16.533  -8.382   0.000  0.00  0.00           C+0
HETATM   65  O   UNK     0     -15.052  -7.960   0.000  0.00  0.00           O+0
HETATM   66  C   UNK     0     -16.250  -9.896   0.000  0.00  0.00           C+0
HETATM   67  C   UNK     0     -16.250 -11.436   0.000  0.00  0.00           C+0
HETATM   68  O   UNK     0     -14.717 -11.578   0.000  0.00  0.00           O+0
HETATM   69  C   UNK     0     -16.533 -12.949   0.000  0.00  0.00           C+0
HETATM   70  C   UNK     0     -17.089 -14.385   0.000  0.00  0.00           C+0
HETATM   71  C   UNK     0     -17.900 -15.695   0.000  0.00  0.00           C+0
HETATM   72  C   UNK     0     -18.938 -16.833   0.000  0.00  0.00           C+0
HETATM   73  O   UNK     0     -17.900 -17.971   0.000  0.00  0.00           O+0
HETATM   74  C   UNK     0     -20.166 -17.761   0.000  0.00  0.00           C+0
HETATM   75  C   UNK     0     -21.545 -18.447   0.000  0.00  0.00           C+0
HETATM   76  C   UNK     0     -23.026 -18.869   0.000  0.00  0.00           C+0
HETATM   77  C   UNK     0     -22.743 -20.382   0.000  0.00  0.00           C+0
HETATM   78  O   UNK     0     -22.061  -3.662   0.000  0.00  0.00           O+0
HETATM   79  O   UNK     0     -24.560  -0.780   0.000  0.00  0.00           O+0
HETATM   80  O   UNK     0     -28.131 -19.883   0.000  0.00  0.00           O+0
HETATM   81  C   UNK     0     -17.891 -27.481   0.000  0.00  0.00           C+0
HETATM   82  C   UNK     0     -16.558 -28.251   0.000  0.00  0.00           C+0
HETATM   83  O   UNK     0     -15.742 -26.945   0.000  0.00  0.00           O+0
HETATM   84  C   UNK     0     -15.019 -28.197   0.000  0.00  0.00           C+0
HETATM   85  O   UNK     0     -13.890 -28.251   0.000  0.00  0.00           O+0
HETATM   86  C   UNK     0     -12.557 -27.481   0.000  0.00  0.00           C+0
HETATM   87  C   UNK     0     -12.557 -25.941   0.000  0.00  0.00           C+0
HETATM   88  C   UNK     0      -7.222 -27.481   0.000  0.00  0.00           C+0
HETATM   89  C   UNK     0      -5.888 -28.251   0.000  0.00  0.00           C+0
HETATM   90  C   UNK     0      -4.555 -27.481   0.000  0.00  0.00           C+0
HETATM   91  C   UNK     0      -4.555 -25.941   0.000  0.00  0.00           C+0
HETATM   92  C   UNK     0      -3.221 -28.251   0.000  0.00  0.00           C+0
HETATM   93  C   UNK     0      -1.887 -27.481   0.000  0.00  0.00           C+0
HETATM   94  C   UNK     0      -0.553 -28.251   0.000  0.00  0.00           C+0
HETATM   95  C   UNK     0       0.780 -27.481   0.000  0.00  0.00           C+0
HETATM   96  C   UNK     0       0.780 -25.941   0.000  0.00  0.00           C+0
HETATM   97  C   UNK     0       2.114 -25.171   0.000  0.00  0.00           C+0
HETATM   98  C   UNK     0       3.448 -25.941   0.000  0.00  0.00           C+0
HETATM   99  C   UNK     0       4.781 -25.171   0.000  0.00  0.00           C+0
HETATM  100  C   UNK     0       3.448 -27.481   0.000  0.00  0.00           C+0
HETATM  101  C   UNK     0       2.114 -28.251   0.000  0.00  0.00           C+0
HETATM  102  O   UNK     0       2.114 -29.791   0.000  0.00  0.00           O+0
HETATM  103  O   UNK     0       2.114 -23.631   0.000  0.00  0.00           O+0
HETATM  104  C   UNK     0      -0.553 -25.171   0.000  0.00  0.00           C+0
HETATM  105  C   UNK     0      -1.887 -25.941   0.000  0.00  0.00           C+0
HETATM  106  O   UNK     0      -5.888 -29.791   0.000  0.00  0.00           O+0
HETATM  107  C   UNK     0      -4.555 -30.561   0.000  0.00  0.00           C+0
HETATM  108  O   UNK     0      -4.555 -32.101   0.000  0.00  0.00           O+0
HETATM  109  C   UNK     0      -3.221 -32.871   0.000  0.00  0.00           C+0
HETATM  110  C   UNK     0      -3.221 -34.411   0.000  0.00  0.00           C+0
HETATM  111  C   UNK     0      -1.887 -32.101   0.000  0.00  0.00           C+0
HETATM  112  O   UNK     0      -0.553 -32.871   0.000  0.00  0.00           O+0
HETATM  113  C   UNK     0      -1.887 -30.561   0.000  0.00  0.00           C+0
HETATM  114  C   UNK     0      -3.221 -29.791   0.000  0.00  0.00           C+0
HETATM  115  C   UNK     0      -7.222 -25.941   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   88                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   86                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   85                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   82                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   14   81                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16   18                                                  
CONECT   16   15   17                                                       
CONECT   17   16                                                            
CONECT   18   15   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   76                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   80                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   45                                                  
CONECT   44   43                                                            
CONECT   45   43   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50   51                                                  
CONECT   50   49                                                            
CONECT   51   49   52   79                                                  
CONECT   52   51   53   54   78                                             
CONECT   53   52                                                            
CONECT   54   52   55   56                                                  
CONECT   55   54                                                            
CONECT   56   54   57   58                                                  
CONECT   57   56                                                            
CONECT   58   56   59                                                       
CONECT   59   58   60   78                                                  
CONECT   60   59   61                                                       
CONECT   61   60   62   63                                                  
CONECT   62   61                                                            
CONECT   63   61   64                                                       
CONECT   64   63   65   66                                                  
CONECT   65   64                                                            
CONECT   66   64   67                                                       
CONECT   67   66   68   69                                                  
CONECT   68   67                                                            
CONECT   69   67   70                                                       
CONECT   70   69   71                                                       
CONECT   71   70   72                                                       
CONECT   72   71   73   74                                                  
CONECT   73   72                                                            
CONECT   74   72   75                                                       
CONECT   75   74   76                                                       
CONECT   76   75   28   77                                                  
CONECT   77   76                                                            
CONECT   78   59   52                                                       
CONECT   79   51                                                            
CONECT   80   30                                                            
CONECT   81   13   82                                                       
CONECT   82   81    9   83   84                                             
CONECT   83   82                                                            
CONECT   84   82                                                            
CONECT   85    7   86                                                       
CONECT   86   85    4   87                                                  
CONECT   87   86                                                            
CONECT   88    2   89  115                                                  
CONECT   89   88   90  106                                                  
CONECT   90   89   91   92                                                  
CONECT   91   90                                                            
CONECT   92   90   93                                                       
CONECT   93   92   94  105                                                  
CONECT   94   93   95                                                       
CONECT   95   94   96  101                                                  
CONECT   96   95   97  104                                                  
CONECT   97   96   98  103                                                  
CONECT   98   97   99  100                                                  
CONECT   99   98                                                            
CONECT  100   98  101                                                       
CONECT  101  100   95  102                                                  
CONECT  102  101                                                            
CONECT  103   97                                                            
CONECT  104   96  105                                                       
CONECT  105  104   93                                                       
CONECT  106   89  107                                                       
CONECT  107  106  108  114                                                  
CONECT  108  107  109                                                       
CONECT  109  108  110  111                                                  
CONECT  110  109                                                            
CONECT  111  109  112  113                                                  
CONECT  112  111                                                            
CONECT  113  111  114                                                       
CONECT  114  113  107                                                       
CONECT  115   88                                                            
MASTER        0    0    0    0    0    0    0    0  115    0  242    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₈₆H₁₃₄O₂₉

Average Mass

1631.9890 Da

Monoisotopic Mass

1630.90108 Da

IUPAC Name

(2R,3R,6R)-6-{[(2S,3R,4R,6R)-6-{[(3S,4R,5R,6R,7S,8S)-5,7-dihydroxy-4,6-dimethyl-8-[(1R,3S,5R,7R,11S,12E,14S,15S,18E,20S,21R,23S,24E,27S,30R,31S,33R,34R,35S)-3,5,7,11,21,23,27,31,33,34,35-undecahydroxy-14,20,30-trimethyl-17,32-dioxo-16,37-dioxabicyclo[31.3.1]heptatriaconta-12,18,24-trien-15-yl]nonan-3-yl]oxy}-4-hydroxy-2,4-dimethyloxan-3-yl]oxy}-2-methyloxan-3-yl (2R,3S,4E)-3-{[(2S,5R,6R)-5-hydroxy-6-methyloxan-2-yl]oxy}-2,4-dimethyl-5-(6-methyl-5,8-dioxo-5,8-dihydronaphthalen-2-yl)pent-4-enoate

Traditional Name

CAS Registry Number

Not Available

SMILES

CC[C@H](O[C@H]1C[C@@](C)(O)[C@H](O[C@@H]2CC[C@@H](OC(=O)[C@H](C)[C@H](O[C@@H]3CC[C@@H](O)[C@@H](C)O3)C(\C)=C\C3=CC4=C(C=C3)C(=O)C(C)=CC4=O)[C@@H](C)O2)[C@H](C)O1)[C@H](C)[C@H](O)[C@@H](C)[C@H](O)[C@H](C)[C@H]1OC(=O)\C=C/[C@H](C)[C@H](O)C[C@H](O)\C=C/C[C@@H](O)CC[C@@H](C)[C@H](O)C(=O)[C@]2(O)O[C@@H](C[C@H](O)[C@H]2O)C[C@@H](O)C[C@H](O)C[C@H](O)CCC[C@H](O)\C=C/[C@@H]1C

InChI Identifier

InChI=1S/C86H134O29/c1-15-69(110-74-42-85(14,105)83(54(13)109-74)114-73-33-30-70(53(12)108-73)111-84(104)51(10)80(113-72-32-29-65(93)52(11)107-72)47(6)34-55-25-28-63-64(36-55)67(95)35-46(5)75(63)98)48(7)77(100)49(8)78(101)50(9)79-45(4)23-27-57(88)18-16-20-58(89)37-60(91)38-61(92)39-62-41-68(96)81(102)86(106,115-62)82(103)76(99)44(3)22-26-56(87)19-17-21-59(90)40-66(94)43(2)24-31-71(97)112-79/h17,21,23-25,27-28,31,34-36,43-45,48-54,56-62,65-66,68-70,72-74,76-81,83,87-94,96,99-102,105-106H,15-16,18-20,22,26,29-30,32-33,37-42H2,1-14H3/b21-17-,27-23-,31-24-,47-34+/t43-,44+,45-,48-,49+,50-,51+,52+,53+,54-,56+,57-,58+,59+,60+,61-,62+,65+,66+,68-,69-,70+,72+,73+,74-,76-,77-,78-,79-,80+,81+,83+,85+,86+/m0/s1

InChI Key

PZPPEOXIAYQFQK-GYCSQKPVSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
TOCSY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)	[email protected]	Fundación MEDINA	Mercedes Pérez-Bonilla	2025-01-10	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CD3OD, experimental)	[email protected]	Fundación MEDINA	Mercedes Pérez-Bonilla	2025-01-10	View Spectrum
NOESY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)	[email protected]	Fundación MEDINA	Mercedes Pérez-Bonilla	2025-01-10	View Spectrum
HSQCTOCSY NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)	[email protected]	Fundación MEDINA	Mercedes Pérez-Bonilla	2025-01-10	View Spectrum
JRES NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)	[email protected]	Fundación MEDINA	Mercedes Pérez-Bonilla	2025-01-10	View Spectrum
HSQC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)	[email protected]	Fundación MEDINA	Mercedes Pérez-Bonilla	2025-01-10	View Spectrum
HMBC NMR	[¹H, ¹³C] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)	[email protected]	Fundación MEDINA	Mercedes Pérez-Bonilla	2025-01-10	View Spectrum
COSY NMR	[¹H, ¹H] NMR Spectrum (2D, 500 MHz, CD3OD, experimental)	[email protected]	Fundación MEDINA	Mercedes Pérez-Bonilla	2025-01-10	View Spectrum
CARBON NMR	¹³C NMR Spectrum (1D, 126 MHz, CD3OD, experimental)	[email protected]	Fundación MEDINA	Mercedes Pérez-Bonilla	2025-01-10	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹H NMR Spectrum (1D, 500, CD₃OD, simulated)	[email protected]	Fundación MEDINA	Mercedes Pérez-Bonilla	2025-01-10	View Spectrum

Species

Species of Origin

Species Name	Source	Reference
Streptomyces sp. CA-143054		Not Available

Chemical Taxonomy

Classification

Not classified

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	5.29	ChemAxon
pKa (Strongest Acidic)	9.27	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	27	ChemAxon
Hydrogen Donor Count	15	ChemAxon
Polar Surface Area	471.87 Å²	ChemAxon
Rotatable Bond Count	19	ChemAxon
Refractivity	426.19 m³·mol⁻¹	ChemAxon
Polarizability	179.41 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Showing NP-Card for Kronopolitide B (NP0350592)

MOL for NP0350592 (Kronopolitide B)

3D MOL for NP0350592 (Kronopolitide B)

3D SDF for NP0350592 (Kronopolitide B)

3D-SDF for NP0350592 (Kronopolitide B)

PDB for NP0350592 (Kronopolitide B)

3D PDB for NP0350592 (Kronopolitide B)

SMILES for NP0350592 (Kronopolitide B)

INCHI for NP0350592 (Kronopolitide B)

Structure for NP0350592 (Kronopolitide B)

3D Structure for NP0350592 (Kronopolitide B)