NP-MRD: Showing NP-Card for Strepoxepinmycin B (NP0018703)

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Record Information

Version

2.0

Created at

2021-01-06 03:21:01 UTC

Updated at

2021-07-15 17:28:56 UTC

NP-MRD ID

NP0018703

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Strepoxepinmycin B

Provided By

NPAtlas

Description

Strepoxepinmycin B is found in Streptomyces. Strepoxepinmycin B was first documented in 2018 (PMID: 30209946). Based on a literature review very few articles have been published on CHEMBL4202607.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242104373D          

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M  END


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M  END
> <DATABASE_ID>
NP0018703

> <DATABASE_NAME>
NP-MRD

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

> <INCHI_IDENTIFIER>
InChI=1S/C25H31NO10/c1-10-18-23(31)19-13(25(32)36-24(18)22(30)16(34-10)9-17(27)33-5)7-6-12(21(19)29)15-8-14(26(3)4)20(28)11(2)35-15/h6-7,10-11,14-16,20,22,28-30H,8-9H2,1-5H3/t10-,11-,14-,15-,16-,20-,22+/m1/s1

> <INCHI_KEY>
KGFQTNZEUDLHHM-VHSQHRHMSA-N

> <FORMULA>
C25H31NO10

> <MOLECULAR_WEIGHT>
505.52

> <EXACT_MASS>
505.194796202

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
52.877610640767855

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 2-[(4R,6R,7S)-14-[(2R,4R,5S,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-7,15-dihydroxy-4-methyl-2,10-dioxo-5,9-dioxatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),11,13-tetraen-6-yl]acetate

> <ALOGPS_LOGP>
1.04

> <JCHEM_LOGP>
-0.4877727257234259

> <ALOGPS_LOGS>
-2.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.745709660782062

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.554958482956399

> <JCHEM_PKA_STRONGEST_BASIC>
8.433440263655308

> <JCHEM_POLAR_SURFACE_AREA>
152.06

> <JCHEM_REFRACTIVITY>
126.62449999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.92e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl [(4R,6R,7S)-14-[(2R,4R,5S,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-7,15-dihydroxy-4-methyl-2,10-dioxo-5,9-dioxatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),11,13-tetraen-6-yl]acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 67 70  0  0  0  0  0  0  0  0999 V2000
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 23 55  1  0
 24 56  1  0
 24 57  1  0
 24 58  1  0
 25 59  1  1
 26 60  1  0
 27 61  1  6
 28 62  1  0
 28 63  1  0
 28 64  1  0
 31 65  1  0
 35 66  1  1
 36 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       9.609   0.947   1.561  0.00  0.00           C+0
HETATM    2  O   UNK     0       8.671   1.050   0.521  0.00  0.00           O+0
HETATM    3  C   UNK     0       7.728   0.084   0.195  0.00  0.00           C+0
HETATM    4  O   UNK     0       7.738  -0.953   0.904  0.00  0.00           O+0
HETATM    5  C   UNK     0       6.833   0.366  -0.926  0.00  0.00           C+0
HETATM    6  C   UNK     0       5.404   0.711  -0.493  0.00  0.00           C+0
HETATM    7  O   UNK     0       4.586   0.985  -1.543  0.00  0.00           O+0
HETATM    8  C   UNK     0       3.661  -0.001  -1.816  0.00  0.00           C+0
HETATM    9  C   UNK     0       3.040   0.073  -3.160  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.794  -0.121  -0.664  0.00  0.00           C+0
HETATM   11  C   UNK     0       3.439  -0.399   0.538  0.00  0.00           C+0
HETATM   12  O   UNK     0       2.962  -0.723   1.713  0.00  0.00           O+0
HETATM   13  C   UNK     0       1.702  -1.040   2.024  0.00  0.00           C+0
HETATM   14  O   UNK     0       1.508  -1.556   3.144  0.00  0.00           O+0
HETATM   15  C   UNK     0       0.540  -0.885   1.284  0.00  0.00           C+0
HETATM   16  C   UNK     0      -0.594  -1.294   1.979  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.843  -1.213   1.399  0.00  0.00           C+0
HETATM   18  C   UNK     0      -1.924  -0.716   0.125  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.226  -0.562  -0.556  0.00  0.00           C+0
HETATM   20  C   UNK     0      -4.412  -0.997   0.232  0.00  0.00           C+0
HETATM   21  C   UNK     0      -5.587  -0.130  -0.274  0.00  0.00           C+0
HETATM   22  N   UNK     0      -6.821  -0.568   0.337  0.00  0.00           N+0
HETATM   23  C   UNK     0      -7.130  -1.941  -0.031  0.00  0.00           C+0
HETATM   24  C   UNK     0      -7.940   0.251  -0.031  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.273   1.253   0.317  0.00  0.00           C+0
HETATM   26  O   UNK     0      -6.270   2.171   0.093  0.00  0.00           O+0
HETATM   27  C   UNK     0      -3.923   1.634  -0.199  0.00  0.00           C+0
HETATM   28  C   UNK     0      -3.010   2.065   0.938  0.00  0.00           C+0
HETATM   29  O   UNK     0      -3.357   0.732  -1.060  0.00  0.00           O+0
HETATM   30  C   UNK     0      -0.797  -0.298  -0.597  0.00  0.00           C+0
HETATM   31  O   UNK     0      -0.832   0.195  -1.863  0.00  0.00           O+0
HETATM   32  C   UNK     0       0.446  -0.390   0.003  0.00  0.00           C+0
HETATM   33  C   UNK     0       1.452   0.042  -0.839  0.00  0.00           C+0
HETATM   34  O   UNK     0       1.097   0.638  -1.858  0.00  0.00           O+0
HETATM   35  C   UNK     0       4.949  -0.317   0.494  0.00  0.00           C+0
HETATM   36  O   UNK     0       5.343  -1.628   0.150  0.00  0.00           O+0
HETATM   37  H   UNK     0      10.316   0.111   1.468  0.00  0.00           H+0
HETATM   38  H   UNK     0       9.149   0.973   2.585  0.00  0.00           H+0
HETATM   39  H   UNK     0      10.207   1.906   1.523  0.00  0.00           H+0
HETATM   40  H   UNK     0       7.239   1.153  -1.582  0.00  0.00           H+0
HETATM   41  H   UNK     0       6.818  -0.573  -1.557  0.00  0.00           H+0
HETATM   42  H   UNK     0       5.521   1.683   0.081  0.00  0.00           H+0
HETATM   43  H   UNK     0       4.286  -0.954  -1.826  0.00  0.00           H+0
HETATM   44  H   UNK     0       2.696   1.073  -3.486  0.00  0.00           H+0
HETATM   45  H   UNK     0       3.866  -0.163  -3.901  0.00  0.00           H+0
HETATM   46  H   UNK     0       2.314  -0.739  -3.278  0.00  0.00           H+0
HETATM   47  H   UNK     0      -0.518  -1.679   2.978  0.00  0.00           H+0
HETATM   48  H   UNK     0      -2.728  -1.551   1.968  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.177  -1.230  -1.468  0.00  0.00           H+0
HETATM   50  H   UNK     0      -4.385  -0.750   1.314  0.00  0.00           H+0
HETATM   51  H   UNK     0      -4.731  -2.047   0.036  0.00  0.00           H+0
HETATM   52  H   UNK     0      -5.622  -0.092  -1.377  0.00  0.00           H+0
HETATM   53  H   UNK     0      -8.220  -2.058   0.109  0.00  0.00           H+0
HETATM   54  H   UNK     0      -6.916  -2.135  -1.109  0.00  0.00           H+0
HETATM   55  H   UNK     0      -6.596  -2.668   0.625  0.00  0.00           H+0
HETATM   56  H   UNK     0      -8.215   1.011   0.738  0.00  0.00           H+0
HETATM   57  H   UNK     0      -7.763   0.742  -1.017  0.00  0.00           H+0
HETATM   58  H   UNK     0      -8.875  -0.363  -0.193  0.00  0.00           H+0
HETATM   59  H   UNK     0      -5.171   1.038   1.426  0.00  0.00           H+0
HETATM   60  H   UNK     0      -6.425   2.657   0.965  0.00  0.00           H+0
HETATM   61  H   UNK     0      -4.075   2.581  -0.800  0.00  0.00           H+0
HETATM   62  H   UNK     0      -1.974   2.227   0.568  0.00  0.00           H+0
HETATM   63  H   UNK     0      -3.360   3.055   1.306  0.00  0.00           H+0
HETATM   64  H   UNK     0      -3.048   1.383   1.809  0.00  0.00           H+0
HETATM   65  H   UNK     0      -1.623   0.252  -2.476  0.00  0.00           H+0
HETATM   66  H   UNK     0       5.355  -0.128   1.506  0.00  0.00           H+0
HETATM   67  H   UNK     0       5.090  -2.178   0.935  0.00  0.00           H+0
CONECT    1    2   37   38   39                                             
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   40   41                                             
CONECT    6    5    7   35   42                                             
CONECT    7    6    8                                                       
CONECT    8    7    9   10   43                                             
CONECT    9    8   44   45   46                                             
CONECT   10    8   11   33                                                  
CONECT   11   10   12   35                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13   16   32                                                  
CONECT   16   15   17   47                                                  
CONECT   17   16   18   48                                                  
CONECT   18   17   19   30                                                  
CONECT   19   18   20   29   49                                             
CONECT   20   19   21   50   51                                             
CONECT   21   20   22   25   52                                             
CONECT   22   21   23   24                                                  
CONECT   23   22   53   54   55                                             
CONECT   24   22   56   57   58                                             
CONECT   25   21   26   27   59                                             
CONECT   26   25   60                                                       
CONECT   27   25   28   29   61                                             
CONECT   28   27   62   63   64                                             
CONECT   29   27   19                                                       
CONECT   30   18   31   32                                                  
CONECT   31   30   65                                                       
CONECT   32   30   33   15                                                  
CONECT   33   32   34   10                                                  
CONECT   34   33                                                            
CONECT   35   11   36    6   66                                             
CONECT   36   35   67                                                       
CONECT   37    1                                                            
CONECT   38    1                                                            
CONECT   39    1                                                            
CONECT   40    5                                                            
CONECT   41    5                                                            
CONECT   42    6                                                            
CONECT   43    8                                                            
CONECT   44    9                                                            
CONECT   45    9                                                            
CONECT   46    9                                                            
CONECT   47   16                                                            
CONECT   48   17                                                            
CONECT   49   19                                                            
CONECT   50   20                                                            
CONECT   51   20                                                            
CONECT   52   21                                                            
CONECT   53   23                                                            
CONECT   54   23                                                            
CONECT   55   23                                                            
CONECT   56   24                                                            
CONECT   57   24                                                            
CONECT   58   24                                                            
CONECT   59   25                                                            
CONECT   60   26                                                            
CONECT   61   27                                                            
CONECT   62   28                                                            
CONECT   63   28                                                            
CONECT   64   28                                                            
CONECT   65   31                                                            
CONECT   66   35                                                            
CONECT   67   36                                                            
MASTER        0    0    0    0    0    0    0    0   67    0  140    0
END

RDKit          3D

67 70  0  0  0  0  0  0  0  0999 V2000
    9.6086    0.9466    1.5609 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6714    1.0495    0.5214 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7276    0.0835    0.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7379   -0.9529    0.9037 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8328    0.3663   -0.9259 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4044    0.7112   -0.4931 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5860    0.9847   -1.5426 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6607   -0.0007   -1.8157 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.0398    0.0728   -3.1600 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7938   -0.1211   -0.6636 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4394   -0.3991    0.5380 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9618   -0.7225    1.7130 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7022   -1.0396    2.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5082   -1.5561    3.1445 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5401   -0.8851    1.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5935   -1.2944    1.9788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8431   -1.2126    1.3993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9238   -0.7163    0.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2259   -0.5619   -0.5555 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4122   -0.9965    0.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5872   -0.1301   -0.2736 C   0  0  1  0  0  0  0  0  0  0  0  0
   -6.8209   -0.5677    0.3372 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1305   -1.9414   -0.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9401    0.2508   -0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2732    1.2528    0.3174 C   0  0  2  0  0  0  0  0  0  0  0  0
   -6.2700    2.1708    0.0933 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0097    2.0651    0.9376 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8315    0.1953   -1.8627 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4517    0.0418   -0.8388 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0972    0.6375   -1.8582 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9489   -0.3172    0.4944 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3434   -1.6282    0.1504 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3160    0.1106    1.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1492    0.9726    2.5846 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2069    1.9055    1.5227 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2395    1.1527   -1.5818 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8177   -0.5731   -1.5569 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5210    1.6830    0.0808 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2862   -0.9544   -1.8258 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6963    1.0735   -3.4865 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8662   -0.1628   -3.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3145   -0.7388   -3.2780 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.7277   -1.5505    1.9678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1774   -1.2298   -1.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3853   -0.7502    1.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7306   -2.0474    0.0363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6223   -0.0920   -1.3765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2195   -2.0581    0.1087 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9157   -2.1347   -1.1088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5962   -2.6676    0.6253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2150    1.0107    0.7379 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7631    0.7415   -1.0174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8753   -0.3626   -0.1926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1714    1.0381    1.4260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4249    2.6573    0.9649 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0747    2.5808   -0.7995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9744    2.2274    0.5679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3603    3.0552    1.3055 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0480    1.3826    1.8085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6232    0.2517   -2.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3553   -0.1277    1.5059 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0903   -2.1782    0.9351 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
  3  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  8 10  1  0
 10 11  2  0
 11 12  1  0
 12 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  1  0
 20 21  1  0
 21 22  1  0
 22 23  1  0
 22 24  1  0
 21 25  1  0
 25 26  1  0
 25 27  1  0
 27 28  1  0
 27 29  1  0
 18 30  1  0
 30 31  1  0
 30 32  2  0
 32 33  1  0
 33 34  2  0
 11 35  1  0
 35 36  1  0
 35  6  1  0
 33 10  1  0
 32 15  1  0
 29 19  1  0
  1 37  1  0
  1 38  1  0
  1 39  1  0
  5 40  1  0
  5 41  1  0
  6 42  1  1
  8 43  1  6
  9 44  1  0
  9 45  1  0
  9 46  1  0
 16 47  1  0
 17 48  1  0
 19 49  1  6
 20 50  1  0
 20 51  1  0
 21 52  1  6
 23 53  1  0
 23 54  1  0
 23 55  1  0
 24 56  1  0
 24 57  1  0
 24 58  1  0
 25 59  1  1
 26 60  1  0
 27 61  1  6
 28 62  1  0
 28 63  1  0
 28 64  1  0
 31 65  1  0
 35 66  1  1
 36 67  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Methyl 2-[(4R,6R,7S)-14-[(2R,4R,5S,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-7,15-dihydroxy-4-methyl-2,10-dioxo-5,9-dioxatricyclo[9.4.0.0,]pentadeca-1(11),3(8),12,14-tetraen-6-yl]acetic acid	Generator

Chemical Formula

C₂₅H₃₁NO₁₀

Average Mass

505.5200 Da

Monoisotopic Mass

505.19480 Da

IUPAC Name

methyl 2-[(4R,6R,7S)-14-[(2R,4R,5S,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-7,15-dihydroxy-4-methyl-2,10-dioxo-5,9-dioxatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),11,13-tetraen-6-yl]acetate

Traditional Name

methyl [(4R,6R,7S)-14-[(2R,4R,5S,6R)-4-(dimethylamino)-5-hydroxy-6-methyloxan-2-yl]-7,15-dihydroxy-4-methyl-2,10-dioxo-5,9-dioxatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),11,13-tetraen-6-yl]acetate

CAS Registry Number

Not Available

SMILES

COC(=O)C[C@H]1O[C@H](C)C2=C(OC(=O)C3=C(C(O)=C(C=C3)[C@H]3C[C@H]([C@H](O)[C@@H](C)O3)N(C)C)C2=O)[C@H]1O

InChI Identifier

InChI=1S/C25H31NO10/c1-10-18-23(31)19-13(25(32)36-24(18)22(30)16(34-10)9-17(27)33-5)7-6-12(21(19)29)15-8-14(26(3)4)20(28)11(2)35-15/h6-7,10-11,14-16,20,22,28-30H,8-9H2,1-5H3/t10-,11-,14-,15-,16-,20-,22+/m1/s1

InChI Key

KGFQTNZEUDLHHM-VHSQHRHMSA-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	NPAtlas	30209946

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	1.04	ALOGPS
logP	-0.49	ChemAxon
logS	-2.4	ALOGPS
pKa (Strongest Acidic)	6.55	ChemAxon
pKa (Strongest Basic)	8.43	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	152.06 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	126.62 m³·mol⁻¹	ChemAxon
Polarizability	52.88 Å³	ChemAxon
Number of Rings	4	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

NPA022816

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

71048392

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139590149

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Jiang YJ, Zhang DS, Zhang HJ, Li JQ, Ding WJ, Xu CD, Ma ZJ: Medermycin-Type Naphthoquinones from the Marine-Derived Streptomyces sp. XMA39. J Nat Prod. 2018 Sep 28;81(9):2120-2124. doi: 10.1021/acs.jnatprod.8b00544. Epub 2018 Sep 13. [PubMed:30209946 ]

Showing NP-Card for Strepoxepinmycin B (NP0018703)

MOL for NP0018703 (Strepoxepinmycin B)

3D MOL for NP0018703 (Strepoxepinmycin B)

3D SDF for NP0018703 (Strepoxepinmycin B)

3D-SDF for NP0018703 (Strepoxepinmycin B)

PDB for NP0018703 (Strepoxepinmycin B)

3D PDB for NP0018703 (Strepoxepinmycin B)

SMILES for NP0018703 (Strepoxepinmycin B)

INCHI for NP0018703 (Strepoxepinmycin B)

Structure for NP0018703 (Strepoxepinmycin B)

3D Structure for NP0018703 (Strepoxepinmycin B)