NP-MRD: Showing NP-Card for Kinamycin B (NP0021445)

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Record Information

Version

2.0

Created at

2021-01-06 06:41:31 UTC

Updated at

2021-07-15 17:36:22 UTC

NP-MRD ID

NP0021445

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Kinamycin B

Provided By

NPAtlas

Description

Kinamycin B is found in Streptomyces murayamaensis. Kinamycin B was first documented in 2013 (PMID: 23803003). Based on a literature review very few articles have been published on kinamycin B (PMID: 33534573) (PMID: 28103689) (PMID: 25920893).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242105153D          

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M  CHG  2  25   1  26  -1
M  END

     RDKit          3D

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M  CHG  2  25   1  26  -1
M  END


  Mrv1652306242105153D          

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 27 43  1  1  0  0  0
 28 44  1  0  0  0  0
 29 45  1  1  0  0  0
 30 46  1  0  0  0  0
M  CHG  2  25   1  26  -1
M  END
> <DATABASE_ID>
NP0021445

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=O)C3=C(C4=C(C3=[N+]=[N-])[C@@]([H])(O[H])[C@](OC(=O)C([H])([H])[H])(C([H])([H])[H])[C@]([H])(O[H])[C@@]4([H])O[H])C(=O)C2=C([H])C([H])=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C20H16N2O8/c1-6(23)30-20(2)18(28)13-11(17(27)19(20)29)10-12(14(13)22-21)16(26)9-7(15(10)25)4-3-5-8(9)24/h3-5,17-19,24,27-29H,1-2H3/t17-,18+,19+,20+/m0/s1

> <INCHI_KEY>
UZCOWBDCSCNWHJ-MTQWCTHYSA-N

> <FORMULA>
C20H16N2O8

> <MOLECULAR_WEIGHT>
412.354

> <EXACT_MASS>
412.090665483

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
39.96638489671453

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,3R,4S)-1,3,4,9-tetrahydroxy-11-(-lambda4,-lambda2-diazynylidene)-2-methyl-5,10-dioxo-1H,2H,3H,4H,5H,10H,11H-benzo[b]fluoren-2-yl acetate

> <ALOGPS_LOGP>
1.17

> <JCHEM_LOGP>
-2.0786932948759453

> <ALOGPS_LOGS>
-2.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
8.992253023145471

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.0596981909977

> <JCHEM_PKA_STRONGEST_BASIC>
-3.5261821135116813

> <JCHEM_POLAR_SURFACE_AREA>
158.42999999999998

> <JCHEM_REFRACTIVITY>
99.43820000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.39e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,2R,3R,4S)-1,3,4,9-tetrahydroxy-11-(-lambda4,-lambda2-diazynylidene)-2-methyl-5,10-dioxo-1H,3H,4H-benzo[b]fluoren-2-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 46 49  0  0  0  0  0  0  0  0999 V2000
    6.3787    1.0920    0.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0952    0.3890    0.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0380   -0.3657    1.4238 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9653    0.5015   -0.3046 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7456   -0.1406   -0.0908 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0570   -1.6484   -0.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8804    0.1316   -1.2948 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1832    1.4040   -1.8414 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4298   -0.0130   -1.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0794    0.5245    0.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4295    0.2794    0.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3678    0.6209    1.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0786    1.2452    2.0935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6914    0.2799    0.8447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6352    0.6324    1.8094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9393    0.2945    1.6178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3041   -0.3831    0.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3619   -0.7407   -0.4869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8236   -1.4051   -1.5616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0253   -0.4032   -0.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0578   -0.7324   -1.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3450   -1.3540   -2.2898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7482   -0.3798   -1.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6191   -0.5936   -1.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5185   -1.1725   -2.8926 N   0  0  0  0  0  4  0  0  0  0  0  0
   -0.3571   -2.0796   -3.7306 N   0  0  0  0  0  2  0  0  0  0  0  0
    0.8879    1.1811    1.0052 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2824    2.3588    0.4261 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0218    0.1608    1.1437 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3514   -1.0352    1.5272 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4706    1.8898    0.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4470    1.4881   -0.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1922    0.3687    0.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1211   -2.2023   -0.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7589   -1.8019   -1.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5246   -2.0138    0.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1222   -0.5664   -2.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4692    1.6843   -2.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3150    1.1661    2.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6839    0.5677    2.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3637   -0.6429    0.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4236   -1.7658   -2.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4631    1.3477    2.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6653    3.0711    0.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6431    0.3841    2.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9742   -1.6231    2.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  5  4  1  6
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  2  0
 10 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29  5  1  0
 24  9  1  0
 23 11  2  0
 20 14  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  6 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  6
  8 38  1  0
 15 39  1  0
 16 40  1  0
 17 41  1  0
 19 42  1  0
 27 43  1  1
 28 44  1  0
 29 45  1  1
 30 46  1  0
M  CHG  2  25   1  26  -1
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       6.379   1.092   0.183  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.095   0.389   0.444  0.00  0.00           C+0
HETATM    3  O   UNK     0       5.038  -0.366   1.424  0.00  0.00           O+0
HETATM    4  O   UNK     0       3.965   0.501  -0.305  0.00  0.00           O+0
HETATM    5  C   UNK     0       2.746  -0.141  -0.091  0.00  0.00           C+0
HETATM    6  C   UNK     0       3.057  -1.648  -0.163  0.00  0.00           C+0
HETATM    7  C   UNK     0       1.880   0.132  -1.295  0.00  0.00           C+0
HETATM    8  O   UNK     0       2.183   1.404  -1.841  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.430  -0.013  -1.065  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.079   0.525   0.098  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.430   0.279   0.093  0.00  0.00           C+0
HETATM   12  C   UNK     0      -2.368   0.621   1.036  0.00  0.00           C+0
HETATM   13  O   UNK     0      -2.079   1.245   2.094  0.00  0.00           O+0
HETATM   14  C   UNK     0      -3.691   0.280   0.845  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.635   0.632   1.809  0.00  0.00           C+0
HETATM   16  C   UNK     0      -5.939   0.295   1.618  0.00  0.00           C+0
HETATM   17  C   UNK     0      -6.304  -0.383   0.487  0.00  0.00           C+0
HETATM   18  C   UNK     0      -5.362  -0.741  -0.487  0.00  0.00           C+0
HETATM   19  O   UNK     0      -5.824  -1.405  -1.562  0.00  0.00           O+0
HETATM   20  C   UNK     0      -4.025  -0.403  -0.307  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.058  -0.732  -1.236  0.00  0.00           C+0
HETATM   22  O   UNK     0      -3.345  -1.354  -2.290  0.00  0.00           O+0
HETATM   23  C   UNK     0      -1.748  -0.380  -1.019  0.00  0.00           C+0
HETATM   24  C   UNK     0      -0.619  -0.594  -1.789  0.00  0.00           C+0
HETATM   25  N   UNK     0      -0.519  -1.173  -2.893  0.00  0.00           N+1
HETATM   26  N   UNK     0      -0.357  -2.080  -3.731  0.00  0.00           N-1
HETATM   27  C   UNK     0       0.888   1.181   1.005  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.282   2.359   0.426  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.022   0.161   1.144  0.00  0.00           C+0
HETATM   30  O   UNK     0       1.351  -1.035   1.527  0.00  0.00           O+0
HETATM   31  H   UNK     0       6.471   1.890   0.961  0.00  0.00           H+0
HETATM   32  H   UNK     0       6.447   1.488  -0.846  0.00  0.00           H+0
HETATM   33  H   UNK     0       7.192   0.369   0.404  0.00  0.00           H+0
HETATM   34  H   UNK     0       2.121  -2.202  -0.445  0.00  0.00           H+0
HETATM   35  H   UNK     0       3.759  -1.802  -1.012  0.00  0.00           H+0
HETATM   36  H   UNK     0       3.525  -2.014   0.748  0.00  0.00           H+0
HETATM   37  H   UNK     0       2.122  -0.566  -2.140  0.00  0.00           H+0
HETATM   38  H   UNK     0       1.469   1.684  -2.451  0.00  0.00           H+0
HETATM   39  H   UNK     0      -4.315   1.166   2.689  0.00  0.00           H+0
HETATM   40  H   UNK     0      -6.684   0.568   2.370  0.00  0.00           H+0
HETATM   41  H   UNK     0      -7.364  -0.643   0.358  0.00  0.00           H+0
HETATM   42  H   UNK     0      -5.424  -1.766  -2.361  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.463   1.348   2.019  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.665   3.071   0.713  0.00  0.00           H+0
HETATM   45  H   UNK     0       2.643   0.384   2.035  0.00  0.00           H+0
HETATM   46  H   UNK     0       1.974  -1.623   2.046  0.00  0.00           H+0
CONECT    1    2   31   32   33                                             
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6    7   29                                             
CONECT    6    5   34   35   36                                             
CONECT    7    5    8    9   37                                             
CONECT    8    7   38                                                       
CONECT    9    7   10   24                                                  
CONECT   10    9   11   27                                                  
CONECT   11   10   12   23                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   20                                                  
CONECT   15   14   16   39                                                  
CONECT   16   15   17   40                                                  
CONECT   17   16   18   41                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18   42                                                       
CONECT   20   18   21   14                                                  
CONECT   21   20   22   23                                                  
CONECT   22   21                                                            
CONECT   23   21   24   11                                                  
CONECT   24   23   25    9                                                  
CONECT   25   24   26                                                       
CONECT   26   25                                                            
CONECT   27   10   28   29   43                                             
CONECT   28   27   44                                                       
CONECT   29   27   30    5   45                                             
CONECT   30   29   46                                                       
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    1                                                            
CONECT   34    6                                                            
CONECT   35    6                                                            
CONECT   36    6                                                            
CONECT   37    7                                                            
CONECT   38    8                                                            
CONECT   39   15                                                            
CONECT   40   16                                                            
CONECT   41   17                                                            
CONECT   42   19                                                            
CONECT   43   27                                                            
CONECT   44   28                                                            
CONECT   45   29                                                            
CONECT   46   30                                                            
MASTER        0    0    0    0    0    0    0    0   46    0   98    0
END

RDKit          3D

46 49  0  0  0  0  0  0  0  0999 V2000
    6.3787    1.0920    0.1825 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0952    0.3890    0.4440 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0380   -0.3657    1.4238 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9653    0.5015   -0.3046 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7456   -0.1406   -0.0908 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0570   -1.6484   -0.1626 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8804    0.1316   -1.2948 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1832    1.4040   -1.8414 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4298   -0.0130   -1.0647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0794    0.5245    0.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4295    0.2794    0.0931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3678    0.6209    1.0357 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0786    1.2452    2.0935 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6914    0.2799    0.8447 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6352    0.6324    1.8094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9393    0.2945    1.6178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3041   -0.3831    0.4867 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3619   -0.7407   -0.4869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8236   -1.4051   -1.5616 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0253   -0.4032   -0.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0578   -0.7324   -1.2363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3450   -1.3540   -2.2898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7482   -0.3798   -1.0193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6191   -0.5936   -1.7893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5185   -1.1725   -2.8926 N   0  0  0  0  0  4  0  0  0  0  0  0
   -0.3571   -2.0796   -3.7306 N   0  0  0  0  0  2  0  0  0  0  0  0
    0.8879    1.1811    1.0052 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2824    2.3588    0.4261 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0218    0.1608    1.1437 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3514   -1.0352    1.5272 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4706    1.8898    0.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4470    1.4881   -0.8464 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1922    0.3687    0.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1211   -2.2023   -0.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7589   -1.8019   -1.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5246   -2.0138    0.7476 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1222   -0.5664   -2.1399 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4692    1.6843   -2.4506 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3150    1.1661    2.6895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6839    0.5677    2.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.3637   -0.6429    0.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4236   -1.7658   -2.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4631    1.3477    2.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6653    3.0711    0.7128 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6431    0.3841    2.0350 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9742   -1.6231    2.0463 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  2  4  1  0
  5  4  1  6
  5  6  1  0
  5  7  1  0
  7  8  1  0
  7  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 12 13  2  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  1  0
 18 20  2  0
 20 21  1  0
 21 22  2  0
 21 23  1  0
 23 24  1  0
 24 25  2  0
 25 26  2  0
 10 27  1  0
 27 28  1  0
 27 29  1  0
 29 30  1  0
 29  5  1  0
 24  9  1  0
 23 11  2  0
 20 14  1  0
  1 31  1  0
  1 32  1  0
  1 33  1  0
  6 34  1  0
  6 35  1  0
  6 36  1  0
  7 37  1  6
  8 38  1  0
 15 39  1  0
 16 40  1  0
 17 41  1  0
 19 42  1  0
 27 43  1  1
 28 44  1  0
 29 45  1  1
 30 46  1  0
M  CHG  2  25   1  26  -1
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₀H₁₆N₂O₈

Average Mass

412.3540 Da

Monoisotopic Mass

412.09067 Da

IUPAC Name

(1R,2R,3R,4S)-1,3,4,9-tetrahydroxy-11-(-lambda4,-lambda2-diazynylidene)-2-methyl-5,10-dioxo-1H,2H,3H,4H,5H,10H,11H-benzo[b]fluoren-2-yl acetate

Traditional Name

(1R,2R,3R,4S)-1,3,4,9-tetrahydroxy-11-(-lambda4,-lambda2-diazynylidene)-2-methyl-5,10-dioxo-1H,3H,4H-benzo[b]fluoren-2-yl acetate

CAS Registry Number

Not Available

SMILES

CC(=O)O[C@@]1(C)[C@H](O)[C@@H](O)C2=C([C@H]1O)C(=[N+]=[N-])C1=C2C(=O)C2=C(C(O)=CC=C2)C1=O

InChI Identifier

InChI=1S/C20H16N2O8/c1-6(23)30-20(2)18(28)13-11(17(27)19(20)29)10-12(14(13)22-21)16(26)9-7(15(10)25)4-3-5-8(9)24/h3-5,17-19,24,27-29H,1-2H3/t17-,18+,19+,20+/m0/s1

InChI Key

UZCOWBDCSCNWHJ-MTQWCTHYSA-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
Streptomyces murayamaensis	NPAtlas	4727361

Species Where Detected

Species Name	Source	Reference
Streptomyces murayamaensis sp. nov.	KNApSAcK Database	22123792

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	1.17	ALOGPS
logP	-2.1	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	8.06	ChemAxon
pKa (Strongest Basic)	-3.5	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	158.43 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	99.44 m³·mol⁻¹	ChemAxon
Polarizability	39.97 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA020119

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00018811

Chemspider ID

21245600

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

135474648

PDB ID

Not Available

ChEBI ID

48214

Good Scents ID

Not Available

References

General References

Woo CM, Gholap SL, Herzon SB: Insights into lomaiviticin biosynthesis. Isolation and structure elucidation of (-)-homoseongomycin. J Nat Prod. 2013 Jul 26;76(7):1238-41. doi: 10.1021/np400355h. Epub 2013 Jun 26. [PubMed:23803003 ]
Yang C, Huang C, Fang C, Zhang L, Chen S, Zhang Q, Zhang C, Zhang W: Inactivation of Flavoenzyme-Encoding Gene flsO1 in Fluostatin Biosynthesis Leads to Diversified Angucyclinone Derivatives. J Org Chem. 2021 Aug 20;86(16):11019-11028. doi: 10.1021/acs.joc.0c02517. Epub 2021 Feb 3. [PubMed:33534573 ]
Pan G, Gao X, Fan K, Liu J, Meng B, Gao J, Wang B, Zhang C, Han H, Ai G, Chen Y, Wu D, Liu ZJ, Yang K: Structure and Function of a C-C Bond Cleaving Oxygenase in Atypical Angucycline Biosynthesis. ACS Chem Biol. 2017 Jan 20;12(1):142-152. doi: 10.1021/acschembio.6b00621. Epub 2016 Nov 30. [PubMed:28103689 ]
Wang B, Ren J, Li L, Guo F, Pan G, Ai G, Aigle B, Fan K, Yang K: Kinamycin biosynthesis employs a conserved pair of oxidases for B-ring contraction. Chem Commun (Camb). 2015 May 25;51(42):8845-8. doi: 10.1039/c5cc01986a. [PubMed:25920893 ]

Showing NP-Card for Kinamycin B (NP0021445)

MOL for NP0021445 (Kinamycin B)

3D MOL for NP0021445 (Kinamycin B)

3D SDF for NP0021445 (Kinamycin B)

3D-SDF for NP0021445 (Kinamycin B)

PDB for NP0021445 (Kinamycin B)

3D PDB for NP0021445 (Kinamycin B)

SMILES for NP0021445 (Kinamycin B)

INCHI for NP0021445 (Kinamycin B)

Structure for NP0021445 (Kinamycin B)

3D Structure for NP0021445 (Kinamycin B)