NP-MRD: Showing NP-Card for 13-oxokibdelone A (NP0006639)

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Record Information

Version

1.0

Created at

2020-12-09 03:35:49 UTC

Updated at

2021-07-15 16:55:22 UTC

NP-MRD ID

NP0006639

Secondary Accession Numbers

None

Natural Product Identification

Common Name

13-oxokibdelone A

Provided By

NPAtlas

Description

13-oxokibdelone A is found in Kibdelosporangium. It was first documented in 2007 (PMID: 17091523). Based on a literature review very few articles have been published on (12S,13R)-4-chloro-12,13,15-trihydroxy-8-methoxy-2-methyl-3-propyl-2,5,10,11,12,13,14,16-octahydro-1H-9-oxa-2-azahexaphene-1,5,10,14,16-pentone (PMID: 34380192) (PMID: 34380191) (PMID: 34380190) (PMID: 34380189).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118293D          

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  Mrv1652306242118293D          

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    3.6860   -0.2482   -2.8068 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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  3  4  1  0  0  0  0
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 11  4  1  0  0  0  0
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 37 62  1  0  0  0  0
 37 63  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0006639

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(C([H])=C([H])C3=C2C(=O)C2=C(C(Cl)=C(N(C2=O)C([H])([H])[H])C([H])([H])C([H])([H])C([H])([H])[H])C3=O)=C(OC([H])([H])[H])C2=C1C(=O)C1=C(O2)C(=O)C([H])([H])[C@]([H])(O[H])[C@]1([H])O[H]

> <INCHI_IDENTIFIER>
InChI=1S/C29H22ClNO10/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/h6-7,12,22,32,35,37H,4-5,8H2,1-3H3/t12-,22-/m0/s1

> <INCHI_KEY>
JYHTXOUBYOQXGI-YTEVENLXSA-N

> <FORMULA>
C29H22ClNO10

> <MOLECULAR_WEIGHT>
579.94

> <EXACT_MASS>
579.0932236

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
58.74013881681792

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(12S,13R)-4-chloro-12,13,15-trihydroxy-8-methoxy-2-methyl-3-propyl-2,5,10,11,12,13,14,16-octahydro-1H-9-oxa-2-azahexaphene-1,5,10,14,16-pentone

> <ALOGPS_LOGP>
3.04

> <JCHEM_LOGP>
1.7901075643333328

> <ALOGPS_LOGS>
-4.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.122007105177506

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.611589991242221

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2705857251462342

> <JCHEM_POLAR_SURFACE_AREA>
167.73999999999998

> <JCHEM_REFRACTIVITY>
147.1376

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.14e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(12S,13R)-4-chloro-12,13,15-trihydroxy-8-methoxy-2-methyl-3-propyl-12,13-dihydro-11H-9-oxa-2-azahexaphene-1,5,10,14,16-pentone

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 63 68  0  0  0  0  0  0  0  0999 V2000
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 35 60  1  6
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 37 62  1  0
 37 63  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       9.056  -0.603   1.091  0.00  0.00           C+0
HETATM    2  C   UNK     0       7.549  -0.635   0.974  0.00  0.00           C+0
HETATM    3  C   UNK     0       6.967   0.777   0.939  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.501   0.700   0.825  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.960   0.385  -0.399  0.00  0.00           C+0
HETATM    6 Cl   UNK     0       5.928   0.077  -1.829  0.00  0.00          Cl+0
HETATM    7  C   UNK     0       3.583   0.300  -0.534  0.00  0.00           C+0
HETATM    8  C   UNK     0       2.781   0.530   0.547  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.388   0.841   1.742  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.662   1.053   2.738  0.00  0.00           O+0
HETATM   11  N   UNK     0       4.736   0.929   1.895  0.00  0.00           N+0
HETATM   12  C   UNK     0       5.343   1.254   3.152  0.00  0.00           C+0
HETATM   13  C   UNK     0       1.305   0.445   0.449  0.00  0.00           C+0
HETATM   14  O   UNK     0       0.719   0.670   1.472  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.709   0.112  -0.815  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.514  -0.127  -1.935  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.954  -0.451  -3.150  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.398  -0.553  -3.315  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.213  -0.324  -2.230  0.00  0.00           C+0
HETATM   20  C   UNK     0      -2.572  -0.435  -2.406  0.00  0.00           C+0
HETATM   21  O   UNK     0      -3.113  -0.761  -3.631  0.00  0.00           O+0
HETATM   22  C   UNK     0      -3.363  -2.089  -4.044  0.00  0.00           C+0
HETATM   23  C   UNK     0      -3.407  -0.219  -1.348  0.00  0.00           C+0
HETATM   24  O   UNK     0      -4.694  -0.336  -1.559  0.00  0.00           O+0
HETATM   25  C   UNK     0      -5.598  -0.154  -0.627  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.163   0.175   0.633  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.803   0.316   0.929  0.00  0.00           C+0
HETATM   28  O   UNK     0      -3.433   0.611   2.063  0.00  0.00           O+0
HETATM   29  C   UNK     0      -2.906   0.113  -0.089  0.00  0.00           C+0
HETATM   30  C   UNK     0      -1.513   0.227   0.090  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.117   0.549   1.326  0.00  0.00           O+0
HETATM   32  C   UNK     0      -0.673   0.010  -0.974  0.00  0.00           C+0
HETATM   33  C   UNK     0      -6.172   0.383   1.695  0.00  0.00           C+0
HETATM   34  O   UNK     0      -6.780   1.623   1.427  0.00  0.00           O+0
HETATM   35  C   UNK     0      -7.233  -0.699   1.526  0.00  0.00           C+0
HETATM   36  O   UNK     0      -8.085  -0.742   2.606  0.00  0.00           O+0
HETATM   37  C   UNK     0      -8.010  -0.497   0.220  0.00  0.00           C+0
HETATM   38  C   UNK     0      -7.034  -0.289  -0.880  0.00  0.00           C+0
HETATM   39  O   UNK     0      -7.457  -0.227  -2.057  0.00  0.00           O+0
HETATM   40  C   UNK     0       2.968  -0.035  -1.805  0.00  0.00           C+0
HETATM   41  O   UNK     0       3.686  -0.248  -2.807  0.00  0.00           O+0
HETATM   42  H   UNK     0       9.391  -0.511   2.153  0.00  0.00           H+0
HETATM   43  H   UNK     0       9.460  -1.519   0.619  0.00  0.00           H+0
HETATM   44  H   UNK     0       9.464   0.270   0.553  0.00  0.00           H+0
HETATM   45  H   UNK     0       7.176  -1.125   1.916  0.00  0.00           H+0
HETATM   46  H   UNK     0       7.266  -1.181   0.072  0.00  0.00           H+0
HETATM   47  H   UNK     0       7.343   1.241  -0.007  0.00  0.00           H+0
HETATM   48  H   UNK     0       7.322   1.371   1.794  0.00  0.00           H+0
HETATM   49  H   UNK     0       6.006   0.400   3.458  0.00  0.00           H+0
HETATM   50  H   UNK     0       4.583   1.329   3.962  0.00  0.00           H+0
HETATM   51  H   UNK     0       5.911   2.184   3.138  0.00  0.00           H+0
HETATM   52  H   UNK     0       1.630  -0.623  -3.975  0.00  0.00           H+0
HETATM   53  H   UNK     0      -0.828  -0.812  -4.290  0.00  0.00           H+0
HETATM   54  H   UNK     0      -3.016  -2.819  -3.287  0.00  0.00           H+0
HETATM   55  H   UNK     0      -4.466  -2.151  -4.230  0.00  0.00           H+0
HETATM   56  H   UNK     0      -2.881  -2.229  -5.035  0.00  0.00           H+0
HETATM   57  H   UNK     0      -1.525   0.725   2.193  0.00  0.00           H+0
HETATM   58  H   UNK     0      -5.783   0.317   2.709  0.00  0.00           H+0
HETATM   59  H   UNK     0      -6.080   2.271   1.194  0.00  0.00           H+0
HETATM   60  H   UNK     0      -6.708  -1.668   1.403  0.00  0.00           H+0
HETATM   61  H   UNK     0      -7.560  -0.478   3.412  0.00  0.00           H+0
HETATM   62  H   UNK     0      -8.512  -1.492   0.041  0.00  0.00           H+0
HETATM   63  H   UNK     0      -8.765   0.284   0.300  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   32                                                  
CONECT   16   15   17   40                                                  
CONECT   17   16   18   52                                                  
CONECT   18   17   19   53                                                  
CONECT   19   18   20   32                                                  
CONECT   20   19   21   23                                                  
CONECT   21   20   22                                                       
CONECT   22   21   54   55   56                                             
CONECT   23   20   24   29                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26   38                                                  
CONECT   26   25   27   33                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27   30   23                                                  
CONECT   30   29   31   32                                                  
CONECT   31   30   57                                                       
CONECT   32   30   15   19                                                  
CONECT   33   26   34   35   58                                             
CONECT   34   33   59                                                       
CONECT   35   33   36   37   60                                             
CONECT   36   35   61                                                       
CONECT   37   35   38   62   63                                             
CONECT   38   37   39   25                                                  
CONECT   39   38                                                            
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   18                                                            
CONECT   54   22                                                            
CONECT   55   22                                                            
CONECT   56   22                                                            
CONECT   57   31                                                            
CONECT   58   33                                                            
CONECT   59   34                                                            
CONECT   60   35                                                            
CONECT   61   36                                                            
CONECT   62   37                                                            
CONECT   63   37                                                            
MASTER        0    0    0    0    0    0    0    0   63    0  136    0
END

RDKit          3D

63 68  0  0  0  0  0  0  0  0999 V2000
    9.0560   -0.6032    1.0910 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5494   -0.6353    0.9741 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9672    0.7774    0.9391 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5012    0.7004    0.8253 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9605    0.3848   -0.3993 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9277    0.0773   -1.8290 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.5832    0.2999   -0.5338 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7806    0.5297    0.5466 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3876    0.8411    1.7425 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6617    1.0533    2.7376 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7355    0.9290    1.8947 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3432    1.2542    3.1525 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3048    0.4447    0.4491 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7185    0.6696    1.4718 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7091    0.1121   -0.8149 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5135   -0.1268   -1.9347 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9542   -0.4505   -3.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3975   -0.5528   -3.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2126   -0.3235   -2.2303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5724   -0.4349   -2.4063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1132   -0.7607   -3.6312 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3630   -2.0894   -4.0444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4069   -0.2192   -1.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6940   -0.3355   -1.5585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5979   -0.1542   -0.6270 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1635    0.1750    0.6331 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8027    0.3159    0.9291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4327    0.6112    2.0633 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9057    0.1130   -0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5126    0.2271    0.0899 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1173    0.5488    1.3264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6728    0.0100   -0.9739 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1719    0.3828    1.6947 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.7799    1.6230    1.4267 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2331   -0.6990    1.5263 C   0  0  1  0  0  0  0  0  0  0  0  0
   -8.0851   -0.7424    2.6062 O   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0098   -0.4966    0.2203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0339   -0.2885   -0.8797 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4571   -0.2268   -2.0566 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9676   -0.0347   -1.8053 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6860   -0.2482   -2.8068 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3910   -0.5113    2.1532 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4598   -1.5194    0.6192 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4643    0.2701    0.5526 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1756   -1.1246    1.9163 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2659   -1.1810    0.0724 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3426    1.2407   -0.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3216    1.3705    1.7939 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0062    0.3999    3.4580 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5830    1.3292    3.9619 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9110    2.1841    3.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6302   -0.6225   -3.9753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8275   -0.8117   -4.2901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0164   -2.8193   -3.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4660   -2.1513   -4.2296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8810   -2.2290   -5.0354 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5246    0.7252    2.1934 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7831    0.3168    2.7089 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0800    2.2713    1.1939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7078   -1.6679    1.4031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5596   -0.4781    3.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5121   -1.4918    0.0413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.7646    0.2843    0.2999 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
 15 16  2  0
 16 17  1  0
 17 18  2  0
 18 19  1  0
 19 20  2  0
 20 21  1  0
 21 22  1  0
 20 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 27 29  1  0
 29 30  1  0
 30 31  1  0
 30 32  2  0
 26 33  1  0
 33 34  1  0
 33 35  1  0
 35 36  1  0
 35 37  1  0
 37 38  1  0
 38 39  2  0
 16 40  1  0
 40 41  2  0
 11  4  1  0
 32 15  1  0
 40  7  1  0
 32 19  1  0
 29 23  2  0
 38 25  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
 18 53  1  0
 22 54  1  0
 22 55  1  0
 22 56  1  0
 31 57  1  0
 33 58  1  1
 34 59  1  0
 35 60  1  6
 36 61  1  0
 37 62  1  0
 37 63  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₉H₂₂ClNO₁₀

Average Mass

579.9400 Da

Monoisotopic Mass

579.09322 Da

IUPAC Name

(12S,13R)-4-chloro-12,13,15-trihydroxy-8-methoxy-2-methyl-3-propyl-2,5,10,11,12,13,14,16-octahydro-1H-9-oxa-2-azahexaphene-1,5,10,14,16-pentone

Traditional Name

(12S,13R)-4-chloro-12,13,15-trihydroxy-8-methoxy-2-methyl-3-propyl-12,13-dihydro-11H-9-oxa-2-azahexaphene-1,5,10,14,16-pentone

CAS Registry Number

Not Available

SMILES

CCCC1=C(Cl)C2=C(C(=O)N1C)C(=O)C1=C(C=CC3=C1C(O)=C1C(=O)C4=C(OC1=C3OC)C(=O)C[C@H](O)[C@@H]4O)C2=O

InChI Identifier

InChI=1S/C29H22ClNO10/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/h6-7,12,22,32,35,37H,4-5,8H2,1-3H3/t12-,22-/m0/s1

InChI Key

JYHTXOUBYOQXGI-YTEVENLXSA-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

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	3.04	ALOGPS
logP	1.79	ChemAxon
logS	-4.3	ALOGPS
pKa (Strongest Acidic)	6.61	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	167.74 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	147.14 m³·mol⁻¹	ChemAxon
Polarizability	58.74 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

NPA005811

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

17267085

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

16109697

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 ]
Kim S, Park KY, Chung J, Kim YB, Lee JW, Huh SK: Comparative Analysis of Feasibility of the Retrograde Suction Decompression Technique for Microsurgical Treatment of Large and Giant Internal Carotid Artery Aneurysms. J Korean Neurosurg Soc. 2021 Aug 12. pii: jkns.2021.0066. doi: 10.3340/jkns.2021.0066. [PubMed:34380192 ]
Bahloul M, Kharrat S, Chtara K, Hafdhi M, Turki O, Baccouche N, Ammar R, Kallel N, Hsairi M, Chakroun-Walha O, Hamida CB, Chelly H, Mahfoudh KB, Karoui A, Karray H, Rekik N, Bouaziz M: Clinical characteristics and outcomes of critically ill COVID-19 patients in Sfax, Tunisia. Acute Crit Care. 2021 Aug 12. pii: acc.2021.00129. doi: 10.4266/acc.2021.00129. [PubMed:34380191 ]
Yi J, Kim KH: Identification and infection control of carbapenem-resistant Enterobacterales in intensive care units. Acute Crit Care. 2021 Aug 12. pii: acc.2021.00409. doi: 10.4266/acc.2021.00409. [PubMed:34380190 ]
Lee Y, Kim SH, Hwang HY, Sohn SH, Choi JW, Kim KH: Perfusion parameters during cardiopulmonary bypass as a predictor of acute kidney injury after aortic valve replacement. Acute Crit Care. 2021 Aug 12. pii: acc.2021.00094. doi: 10.4266/acc.2021.00094. [PubMed:34380189 ]

Showing NP-Card for 13-oxokibdelone A (NP0006639)

MOL for NP0006639 (13-oxokibdelone A)

3D MOL for NP0006639 (13-oxokibdelone A)

3D SDF for NP0006639 (13-oxokibdelone A)

3D-SDF for NP0006639 (13-oxokibdelone A)

PDB for NP0006639 (13-oxokibdelone A)

3D PDB for NP0006639 (13-oxokibdelone A)

SMILES for NP0006639 (13-oxokibdelone A)

INCHI for NP0006639 (13-oxokibdelone A)

Structure for NP0006639 (13-oxokibdelone A)

3D Structure for NP0006639 (13-oxokibdelone A)