NP-MRD: Showing NP-Card for Kibdelone B (NP0006642)

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Record Information

Version

1.0

Created at

2020-12-09 03:35:55 UTC

Updated at

2021-07-15 16:55:23 UTC

NP-MRD ID

NP0006642

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Kibdelone B

Provided By

NPAtlas

Description

Kibdelone B belongs to the class of organic compounds known as xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring. Kibdelone B is found in Kibdelosporangium. It was first documented in 2007 (PMID: 17091523). Based on a literature review very few articles have been published on Kibdelone B.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118293D          

 67 72  0  0  0  0            999 V2000
   -7.8786   -0.9341   -1.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0873   -0.5971    0.3360 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.4189    0.6972    0.6896 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.9551    0.6896    0.4694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1573    0.0006    1.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8489   -0.8437    2.7571 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.7769   -0.0508    1.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2388    0.6040    0.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0536    1.2764   -0.7069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5393    1.8765   -1.6884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4042    1.3293   -0.5770 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1914    2.0637   -1.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306242118293D          

 67 72  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
NP0006642

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=O)C3=C(OC2=C(OC([H])([H])[H])C2=C1C1=C(C(=O)C4=C(C(=O)N(C(=C4Cl)C([H])([H])C([H])([H])C([H])([H])[H])C([H])([H])[H])C1=O)C([H])([H])C2([H])[H])[C@@]([H])(O[H])C([H])([H])[C@]([H])(O[H])[C@]3([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H26ClNO10/c1-4-5-11-20(30)16-17(29(39)31(11)2)23(36)14-9(21(16)34)6-7-10-15(14)24(37)19-25(38)18-22(35)12(32)8-13(33)27(18)41-28(19)26(10)40-3/h12-13,22,32-33,35,37H,4-8H2,1-3H3/t12-,13-,22-/m0/s1

> <INCHI_KEY>
NLEKAAIWXVERFW-MZFXBISCSA-N

> <FORMULA>
C29H26ClNO10

> <MOLECULAR_WEIGHT>
583.97

> <EXACT_MASS>
583.1245237

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
59.35152632112432

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(10S,12S,13R)-4-chloro-10,12,13,15-tetrahydroxy-8-methoxy-2-methyl-3-propyl-2,5,6,7,10,11,12,13,14,16-decahydro-1H-9-oxa-2-azahexaphene-1,5,14,16-tetrone

> <ALOGPS_LOGP>
2.31

> <JCHEM_LOGP>
1.6515312680000003

> <ALOGPS_LOGS>
-3.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.105673738688928

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.787080814917082

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2271739975776566

> <JCHEM_POLAR_SURFACE_AREA>
170.9

> <JCHEM_REFRACTIVITY>
148.51389999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.59e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(10S,12S,13R)-4-chloro-10,12,13,15-tetrahydroxy-8-methoxy-2-methyl-3-propyl-6,7,10,11,12,13-hexahydro-9-oxa-2-azahexaphene-1,5,14,16-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

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 12 50  1  0
 12 51  1  0
 17 52  1  0
 17 53  1  0
 18 54  1  0
 18 55  1  0
 22 56  1  0
 32 57  1  0
 32 58  1  0
 32 59  1  0
 33 60  1  1
 34 61  1  0
 35 62  1  0
 35 63  1  0
 36 64  1  6
 37 65  1  0
 38 66  1  6
 39 67  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0      -7.879  -0.934  -1.102  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.087  -0.597   0.336  0.00  0.00           C+0
HETATM    3  C   UNK     0      -7.419   0.697   0.690  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.955   0.690   0.469  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.157   0.001   1.381  0.00  0.00           C+0
HETATM    6 Cl   UNK     0      -5.849  -0.844   2.757  0.00  0.00          Cl+0
HETATM    7  C   UNK     0      -3.777  -0.051   1.245  0.00  0.00           C+0
HETATM    8  C   UNK     0      -3.239   0.604   0.177  0.00  0.00           C+0
HETATM    9  C   UNK     0      -4.054   1.276  -0.707  0.00  0.00           C+0
HETATM   10  O   UNK     0      -3.539   1.877  -1.688  0.00  0.00           O+0
HETATM   11  N   UNK     0      -5.404   1.329  -0.577  0.00  0.00           N+0
HETATM   12  C   UNK     0      -6.191   2.064  -1.551  0.00  0.00           C+0
HETATM   13  C   UNK     0      -1.761   0.575  -0.005  0.00  0.00           C+0
HETATM   14  O   UNK     0      -1.361   1.186  -0.975  0.00  0.00           O+0
HETATM   15  C   UNK     0      -0.939  -0.138   0.939  0.00  0.00           C+0
HETATM   16  C   UNK     0      -1.514  -0.778   1.976  0.00  0.00           C+0
HETATM   17  C   UNK     0      -0.698  -1.594   2.886  0.00  0.00           C+0
HETATM   18  C   UNK     0       0.684  -1.118   3.111  0.00  0.00           C+0
HETATM   19  C   UNK     0       1.313  -0.631   1.856  0.00  0.00           C+0
HETATM   20  C   UNK     0       0.541  -0.052   0.835  0.00  0.00           C+0
HETATM   21  C   UNK     0       1.145   0.470  -0.281  0.00  0.00           C+0
HETATM   22  O   UNK     0       0.502   1.038  -1.304  0.00  0.00           O+0
HETATM   23  C   UNK     0       2.534   0.411  -0.381  0.00  0.00           C+0
HETATM   24  C   UNK     0       3.262   0.897  -1.449  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.663   1.431  -2.400  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.667   0.813  -1.503  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.303   0.226  -0.453  0.00  0.00           C+0
HETATM   28  O   UNK     0       4.615  -0.232   0.553  0.00  0.00           O+0
HETATM   29  C   UNK     0       3.289  -0.161   0.623  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.674  -0.676   1.728  0.00  0.00           C+0
HETATM   31  O   UNK     0       3.409  -1.268   2.774  0.00  0.00           O+0
HETATM   32  C   UNK     0       3.692  -2.649   2.750  0.00  0.00           C+0
HETATM   33  C   UNK     0       6.787   0.106  -0.450  0.00  0.00           C+0
HETATM   34  O   UNK     0       7.098  -1.159  -0.941  0.00  0.00           O+0
HETATM   35  C   UNK     0       7.365   1.203  -1.277  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.807   1.246  -2.677  0.00  0.00           C+0
HETATM   37  O   UNK     0       7.400   2.325  -3.331  0.00  0.00           O+0
HETATM   38  C   UNK     0       5.310   1.371  -2.701  0.00  0.00           C+0
HETATM   39  O   UNK     0       4.975   2.733  -2.781  0.00  0.00           O+0
HETATM   40  C   UNK     0      -2.939  -0.768   2.186  0.00  0.00           C+0
HETATM   41  O   UNK     0      -3.512  -1.350   3.148  0.00  0.00           O+0
HETATM   42  H   UNK     0      -8.166  -1.954  -1.374  0.00  0.00           H+0
HETATM   43  H   UNK     0      -6.800  -0.789  -1.332  0.00  0.00           H+0
HETATM   44  H   UNK     0      -8.422  -0.158  -1.707  0.00  0.00           H+0
HETATM   45  H   UNK     0      -9.158  -0.496   0.614  0.00  0.00           H+0
HETATM   46  H   UNK     0      -7.607  -1.389   0.979  0.00  0.00           H+0
HETATM   47  H   UNK     0      -7.610   0.848   1.795  0.00  0.00           H+0
HETATM   48  H   UNK     0      -7.914   1.572   0.217  0.00  0.00           H+0
HETATM   49  H   UNK     0      -5.485   2.689  -2.151  0.00  0.00           H+0
HETATM   50  H   UNK     0      -6.871   2.792  -1.016  0.00  0.00           H+0
HETATM   51  H   UNK     0      -6.723   1.439  -2.268  0.00  0.00           H+0
HETATM   52  H   UNK     0      -0.632  -2.607   2.406  0.00  0.00           H+0
HETATM   53  H   UNK     0      -1.184  -1.696   3.894  0.00  0.00           H+0
HETATM   54  H   UNK     0       1.267  -1.999   3.523  0.00  0.00           H+0
HETATM   55  H   UNK     0       0.702  -0.320   3.901  0.00  0.00           H+0
HETATM   56  H   UNK     0       0.724   1.449  -2.157  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.076  -3.201   2.001  0.00  0.00           H+0
HETATM   58  H   UNK     0       3.472  -3.043   3.778  0.00  0.00           H+0
HETATM   59  H   UNK     0       4.780  -2.846   2.554  0.00  0.00           H+0
HETATM   60  H   UNK     0       7.196   0.226   0.587  0.00  0.00           H+0
HETATM   61  H   UNK     0       7.870  -1.117  -1.572  0.00  0.00           H+0
HETATM   62  H   UNK     0       8.468   1.004  -1.389  0.00  0.00           H+0
HETATM   63  H   UNK     0       7.260   2.161  -0.765  0.00  0.00           H+0
HETATM   64  H   UNK     0       7.132   0.328  -3.222  0.00  0.00           H+0
HETATM   65  H   UNK     0       8.190   2.026  -3.847  0.00  0.00           H+0
HETATM   66  H   UNK     0       4.926   0.894  -3.625  0.00  0.00           H+0
HETATM   67  H   UNK     0       4.749   2.981  -3.712  0.00  0.00           H+0
CONECT    1    2   42   43   44                                             
CONECT    2    1    3   45   46                                             
CONECT    3    2    4   47   48                                             
CONECT    4    3    5   11                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   40                                                  
CONECT    8    7    9   13                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12    4                                                  
CONECT   12   11   49   50   51                                             
CONECT   13    8   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   20                                                  
CONECT   16   15   17   40                                                  
CONECT   17   16   18   52   53                                             
CONECT   18   17   19   54   55                                             
CONECT   19   18   20   30                                                  
CONECT   20   19   21   15                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21   56                                                       
CONECT   23   21   24   29                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   38                                                  
CONECT   27   26   28   33                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30   23                                                  
CONECT   30   29   31   19                                                  
CONECT   31   30   32                                                       
CONECT   32   31   57   58   59                                             
CONECT   33   27   34   35   60                                             
CONECT   34   33   61                                                       
CONECT   35   33   36   62   63                                             
CONECT   36   35   37   38   64                                             
CONECT   37   36   65                                                       
CONECT   38   36   39   26   66                                             
CONECT   39   38   67                                                       
CONECT   40   16   41    7                                                  
CONECT   41   40                                                            
CONECT   42    1                                                            
CONECT   43    1                                                            
CONECT   44    1                                                            
CONECT   45    2                                                            
CONECT   46    2                                                            
CONECT   47    3                                                            
CONECT   48    3                                                            
CONECT   49   12                                                            
CONECT   50   12                                                            
CONECT   51   12                                                            
CONECT   52   17                                                            
CONECT   53   17                                                            
CONECT   54   18                                                            
CONECT   55   18                                                            
CONECT   56   22                                                            
CONECT   57   32                                                            
CONECT   58   32                                                            
CONECT   59   32                                                            
CONECT   60   33                                                            
CONECT   61   34                                                            
CONECT   62   35                                                            
CONECT   63   35                                                            
CONECT   64   36                                                            
CONECT   65   37                                                            
CONECT   66   38                                                            
CONECT   67   39                                                            
MASTER        0    0    0    0    0    0    0    0   67    0  144    0
END

RDKit          3D

67 72  0  0  0  0  0  0  0  0999 V2000
   -7.8786   -0.9341   -1.1021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0873   -0.5971    0.3360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4189    0.6972    0.6896 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9551    0.6896    0.4694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1573    0.0006    1.3815 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8489   -0.8437    2.7571 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.7769   -0.0508    1.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2388    0.6040    0.1773 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0536    1.2764   -0.7069 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5393    1.8765   -1.6884 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4042    1.3293   -0.5770 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1914    2.0637   -1.5508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7607    0.5754   -0.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3614    1.1859   -0.9746 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9390   -0.1383    0.9388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5140   -0.7780    1.9761 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6977   -1.5939    2.8862 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6839   -1.1181    3.1114 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3125   -0.6308    1.8557 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5408   -0.0515    0.8346 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1448    0.4695   -0.2808 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5020    1.0380   -1.3035 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5338    0.4110   -0.3811 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2619    0.8974   -1.4488 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6634    1.4305   -2.4001 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6667    0.8130   -1.5034 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3029    0.2264   -0.4530 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6154   -0.2317    0.5532 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2892   -0.1613    0.6231 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6738   -0.6755    1.7282 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4086   -1.2683    2.7742 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.7866    0.1061   -0.4500 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0978   -1.1587   -0.9413 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3649    1.2026   -1.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8069    1.2464   -2.6769 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3999    2.3251   -3.3314 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3102    1.3715   -2.7010 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9746    2.7334   -2.7812 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9389   -0.7677    2.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5123   -1.3498    3.1481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1664   -1.9545   -1.3744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8003   -0.7893   -1.3317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4217   -0.1579   -1.7074 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -7.6070   -1.3892    0.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6098    0.8482    1.7946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9141    1.5716    0.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.2668   -1.9986    3.5230 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7023   -0.3203    3.9014 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0764   -3.2011    2.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4722   -3.0435    3.7782 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7796   -2.8456    2.5540 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1957    0.2260    0.5871 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8704   -1.1174   -1.5717 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2598    2.1607   -0.7654 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1317    0.3276   -3.2224 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1902    2.0255   -3.8472 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9265    0.8937   -3.6250 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7494    2.9809   -3.7117 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  5  6  1  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
  9 11  1  0
 11 12  1  0
  8 13  1  0
 13 14  2  0
 13 15  1  0
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 16 17  1  0
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 23 24  1  0
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 28 29  1  0
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 31 32  1  0
 27 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 36 37  1  0
 36 38  1  0
 38 39  1  0
 16 40  1  0
 40 41  2  0
 11  4  1  0
 20 15  1  0
 29 23  1  0
 40  7  1  0
 30 19  1  0
 38 26  1  0
  1 42  1  0
  1 43  1  0
  1 44  1  0
  2 45  1  0
  2 46  1  0
  3 47  1  0
  3 48  1  0
 12 49  1  0
 12 50  1  0
 12 51  1  0
 17 52  1  0
 17 53  1  0
 18 54  1  0
 18 55  1  0
 22 56  1  0
 32 57  1  0
 32 58  1  0
 32 59  1  0
 33 60  1  1
 34 61  1  0
 35 62  1  0
 35 63  1  0
 36 64  1  6
 37 65  1  0
 38 66  1  6
 39 67  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₉H₂₆ClNO₁₀

Average Mass

583.9700 Da

Monoisotopic Mass

583.12452 Da

IUPAC Name

(10S,12S,13R)-4-chloro-10,12,13,15-tetrahydroxy-8-methoxy-2-methyl-3-propyl-2,5,6,7,10,11,12,13,14,16-decahydro-1H-9-oxa-2-azahexaphene-1,5,14,16-tetrone

Traditional Name

(10S,12S,13R)-4-chloro-10,12,13,15-tetrahydroxy-8-methoxy-2-methyl-3-propyl-6,7,10,11,12,13-hexahydro-9-oxa-2-azahexaphene-1,5,14,16-tetrone

CAS Registry Number

Not Available

SMILES

CCCC1=C(Cl)C2=C(C(=O)N1C)C(=O)C1=C(CCC3=C(OC)C4=C(C(O)=C13)C(=O)C1=C(O4)[C@@H](O)C[C@H](O)[C@@H]1O)C2=O

InChI Identifier

InChI=1S/C29H26ClNO10/c1-4-5-11-20(30)16-17(29(39)31(11)2)23(36)14-9(21(16)34)6-7-10-15(14)24(37)19-25(38)18-22(35)12(32)8-13(33)27(18)41-28(19)26(10)40-3/h12-13,22,32-33,35,37H,4-8H2,1-3H3/t12-,13-,22-/m0/s1

InChI Key

NLEKAAIWXVERFW-MZFXBISCSA-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
Kibdelosporangium	NPAtlas	17091523

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as xanthones. These are polycyclic aromatic compounds containing a xanthene moiety conjugated to a ketone group at carbon 9. Xanthene is a tricyclic compound made up of two benzene rings linearly fused to each other through a pyran ring.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Benzopyrans

Sub Class

1-benzopyrans

Direct Parent

Xanthones

Alternative Parents

Substituents

Naphthopyranone
Xanthone
Naphthopyran
Phenanthrene
Isoquinoline quinone
Chromone
1-naphthol
Naphthalene
Anisole
Phenol ether
Aryl ketone
Alkyl aryl ether
Phenol
Pyranone
Pyridinone
Aryl halide
Aryl chloride
Benzenoid
Pyran
Pyridine
Vinylogous halide
Vinylogous amide
Vinylogous acid
Heteroaromatic compound
Ketone
1,2-diol
Secondary alcohol
Lactam
Polyol
Azacycle
Ether
Oxacycle
Organic oxygen compound
Alcohol
Organic nitrogen compound
Organochloride
Organonitrogen compound
Organohalogen compound
Organooxygen compound
Organic oxide
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic 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	2.31	ALOGPS
logP	1.65	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	6.79	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	170.9 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	148.51 m³·mol⁻¹	ChemAxon
Polarizability	59.35 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA014056

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

17267080

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16109692

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Ratnayake R, Lacey E, Tennant S, Gill JH, Capon RJ: Kibdelones: novel anticancer polyketides from a rare Australian actinomycete. Chemistry. 2007;13(5):1610-9. doi: 10.1002/chem.200601236. [PubMed:17091523 ]

Showing NP-Card for Kibdelone B (NP0006642)

MOL for NP0006642 (Kibdelone B)

3D MOL for NP0006642 (Kibdelone B)

3D SDF for NP0006642 (Kibdelone B)

3D-SDF for NP0006642 (Kibdelone B)

PDB for NP0006642 (Kibdelone B)

3D PDB for NP0006642 (Kibdelone B)

SMILES for NP0006642 (Kibdelone B)

INCHI for NP0006642 (Kibdelone B)

Structure for NP0006642 (Kibdelone B)

3D Structure for NP0006642 (Kibdelone B)