NP-MRD: Showing NP-Card for Uncialamycin (NP0006103)

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Record Information

Version

2.0

Created at

2020-12-09 03:10:12 UTC

Updated at

2021-07-15 16:53:51 UTC

NP-MRD ID

NP0006103

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Uncialamycin

Provided By

NPAtlas

Description

Uncialamycin belongs to the class of organic compounds known as 6-hydroxysteroids. These are steroids carrying a hydroxyl group at the 6-position of the steroid backbone. Uncialamycin is found in Streptomyces uncialis. Uncialamycin was first documented in 2005 (PMID: 16268546). Based on a literature review very few articles have been published on Uncialamycin.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118253D          

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     RDKit          3D

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  2  4  1  0  0  0  0
  4  5  1  1  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  3  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  3  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 12 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
  6  4  1  0  0  0  0
 13  7  1  0  0  0  0
 31 26  1  0  0  0  0
 15  4  1  0  0  0  0
 22  6  1  0  0  0  0
 32 11  1  0  0  0  0
  1 34  1  0  0  0  0
  1 35  1  0  0  0  0
  1 36  1  0  0  0  0
  2 37  1  1  0  0  0
  3 38  1  0  0  0  0
  8 39  1  0  0  0  0
 10 40  1  0  0  0  0
 14 41  1  0  0  0  0
 15 42  1  1  0  0  0
 18 43  1  0  0  0  0
 19 44  1  0  0  0  0
 22 45  1  1  0  0  0
 23 46  1  0  0  0  0
 27 47  1  0  0  0  0
 28 48  1  0  0  0  0
 29 49  1  0  0  0  0
 30 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0006103

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=O)C3=C([H])C([H])=C([H])C([H])=C3C(=O)C2=C2N([H])[C@@]3([H])C#C\C([H])=C([H])/C#C[C@@]([H])(O[H])[C@@]4(O[C@@]34[C@]([H])(O[H])C([H])([H])[H])C2=C1[H]

> <INCHI_IDENTIFIER>
InChI=1S/C26H17NO6/c1-13(28)25-18-10-4-2-3-5-11-19(30)26(25,33-25)16-12-17(29)20-21(22(16)27-18)24(32)15-9-7-6-8-14(15)23(20)31/h2-3,6-9,12-13,18-19,27-30H,1H3/b3-2-/t13-,18+,19-,25+,26+/m1/s1

> <INCHI_KEY>
OBGWIHKWGGEOEV-YFRVKLFPSA-N

> <FORMULA>
C26H17NO6

> <MOLECULAR_WEIGHT>
439.423

> <EXACT_MASS>
439.105587271

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
44.39334444869736

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,17S,20Z,24R,26R)-4,24-dihydroxy-26-[(1R)-1-hydroxyethyl]-25-oxa-16-azahexacyclo[15.7.2.0^{1,26}.0^{2,15}.0^{5,14}.0^{7,12}]hexacosa-2,4,7,9,11,14,20-heptaen-18,22-diyne-6,13-dione

> <ALOGPS_LOGP>
3.47

> <JCHEM_LOGP>
3.347001157333333

> <ALOGPS_LOGS>
-4.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.0309810783684

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.864754993728324

> <JCHEM_PKA_STRONGEST_BASIC>
-0.33166505474838015

> <JCHEM_POLAR_SURFACE_AREA>
119.38999999999999

> <JCHEM_REFRACTIVITY>
121.89459999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,17S,20Z,24R,26R)-4,24-dihydroxy-26-[(1R)-1-hydroxyethyl]-25-oxa-16-azahexacyclo[15.7.2.0^{1,26}.0^{2,15}.0^{5,14}.0^{7,12}]hexacosa-2,4,7,9,11,14,20-heptaen-18,22-diyne-6,13-dione

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 50 55  0  0  0  0  0  0  0  0999 V2000
   -4.7043   -1.1423    1.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6746   -0.2157    1.9390 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6653   -0.4696    3.3410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3016   -0.3502    1.3499 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8880   -1.6420    1.5514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8028   -1.1058    0.2985 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3406   -1.1078    0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2359   -2.1433   -0.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6241   -2.2098   -0.8377 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1319   -3.2956   -1.4895 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3881   -1.1504   -0.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8245   -0.0539    0.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4478   -0.0387    0.4869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2045    1.0183    1.1381 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5721    0.9412    1.4911 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2700    1.8511    0.5982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8180    2.4486   -0.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5621    3.0823   -1.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9972    2.1153   -2.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5590    0.8122   -1.7521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1767   -0.1596   -1.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6442   -1.3853   -0.8963 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9106   -1.9353   -1.9777 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6285    1.0554    0.7609 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1786    2.0567    1.3626 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0795    1.0128    0.5349 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8537    2.0655    0.9903 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2346    2.0714    0.7998 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7829    0.9985    0.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0351   -0.0621   -0.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6508   -0.0527   -0.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8432   -1.1716   -0.6021 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4397   -2.0987   -1.1821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4056   -2.2179    1.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5632   -1.1242    2.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2015   -0.8517    0.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0942    0.8065    1.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7328   -1.4467    3.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2904   -3.0387   -0.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9950   -3.6028   -1.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2600    1.8870    1.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6926    1.3863    2.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7712    4.0798   -1.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5581    2.4561   -2.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4237   -2.1639   -0.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3478   -1.7893   -2.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3729    2.8944    1.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8191    2.9184    1.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8675    0.9718   -0.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4791   -0.9038   -0.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  1
  6  5  1  1
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  3  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  3  0
 21 22  1  0
 22 23  1  0
 12 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
  6  4  1  0
 13  7  1  0
 31 26  1  0
 15  4  1  0
 22  6  1  0
 32 11  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  1
  3 38  1  0
  8 39  1  0
 10 40  1  0
 14 41  1  0
 15 42  1  1
 18 43  1  0
 19 44  1  0
 22 45  1  1
 23 46  1  0
 27 47  1  0
 28 48  1  0
 29 49  1  0
 30 50  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      -4.704  -1.142   1.405  0.00  0.00           C+0
HETATM    2  C   UNK     0      -3.675  -0.216   1.939  0.00  0.00           C+0
HETATM    3  O   UNK     0      -3.665  -0.470   3.341  0.00  0.00           O+0
HETATM    4  C   UNK     0      -2.302  -0.350   1.350  0.00  0.00           C+0
HETATM    5  O   UNK     0      -1.888  -1.642   1.551  0.00  0.00           O+0
HETATM    6  C   UNK     0      -1.803  -1.106   0.299  0.00  0.00           C+0
HETATM    7  C   UNK     0      -0.341  -1.108   0.035  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.236  -2.143  -0.599  0.00  0.00           C+0
HETATM    9  C   UNK     0       1.624  -2.210  -0.838  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.132  -3.296  -1.490  0.00  0.00           O+0
HETATM   11  C   UNK     0       2.388  -1.150  -0.387  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.825  -0.054   0.278  0.00  0.00           C+0
HETATM   13  C   UNK     0       0.448  -0.039   0.487  0.00  0.00           C+0
HETATM   14  N   UNK     0      -0.205   1.018   1.138  0.00  0.00           N+0
HETATM   15  C   UNK     0      -1.572   0.941   1.491  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.270   1.851   0.598  0.00  0.00           C+0
HETATM   17  C   UNK     0      -2.818   2.449  -0.128  0.00  0.00           C+0
HETATM   18  C   UNK     0      -3.562   3.082  -1.155  0.00  0.00           C+0
HETATM   19  C   UNK     0      -3.997   2.115  -2.094  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.559   0.812  -1.752  0.00  0.00           C+0
HETATM   21  C   UNK     0      -3.177  -0.160  -1.409  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.644  -1.385  -0.896  0.00  0.00           C+0
HETATM   23  O   UNK     0      -1.911  -1.935  -1.978  0.00  0.00           O+0
HETATM   24  C   UNK     0       2.628   1.055   0.761  0.00  0.00           C+0
HETATM   25  O   UNK     0       2.179   2.057   1.363  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.080   1.013   0.535  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.854   2.066   0.990  0.00  0.00           C+0
HETATM   28  C   UNK     0       6.235   2.071   0.800  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.783   0.999   0.148  0.00  0.00           C+0
HETATM   30  C   UNK     0       6.035  -0.062  -0.315  0.00  0.00           C+0
HETATM   31  C   UNK     0       4.651  -0.053  -0.116  0.00  0.00           C+0
HETATM   32  C   UNK     0       3.843  -1.172  -0.602  0.00  0.00           C+0
HETATM   33  O   UNK     0       4.440  -2.099  -1.182  0.00  0.00           O+0
HETATM   34  H   UNK     0      -4.406  -2.218   1.452  0.00  0.00           H+0
HETATM   35  H   UNK     0      -5.563  -1.124   2.155  0.00  0.00           H+0
HETATM   36  H   UNK     0      -5.202  -0.852   0.474  0.00  0.00           H+0
HETATM   37  H   UNK     0      -4.094   0.807   1.880  0.00  0.00           H+0
HETATM   38  H   UNK     0      -3.733  -1.447   3.484  0.00  0.00           H+0
HETATM   39  H   UNK     0      -0.290  -3.039  -0.972  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.995  -3.603  -1.780  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.260   1.887   1.372  0.00  0.00           H+0
HETATM   42  H   UNK     0      -1.693   1.386   2.525  0.00  0.00           H+0
HETATM   43  H   UNK     0      -3.771   4.080  -1.236  0.00  0.00           H+0
HETATM   44  H   UNK     0      -4.558   2.456  -2.883  0.00  0.00           H+0
HETATM   45  H   UNK     0      -3.424  -2.164  -0.714  0.00  0.00           H+0
HETATM   46  H   UNK     0      -2.348  -1.789  -2.829  0.00  0.00           H+0
HETATM   47  H   UNK     0       4.373   2.894   1.502  0.00  0.00           H+0
HETATM   48  H   UNK     0       6.819   2.918   1.172  0.00  0.00           H+0
HETATM   49  H   UNK     0       7.867   0.972  -0.018  0.00  0.00           H+0
HETATM   50  H   UNK     0       6.479  -0.904  -0.828  0.00  0.00           H+0
CONECT    1    2   34   35   36                                             
CONECT    2    1    3    4   37                                             
CONECT    3    2   38                                                       
CONECT    4    2    5    6   15                                             
CONECT    5    4    6                                                       
CONECT    6    5    7    4   22                                             
CONECT    7    6    8   13                                                  
CONECT    8    7    9   39                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9   40                                                       
CONECT   11    9   12   32                                                  
CONECT   12   11   13   24                                                  
CONECT   13   12   14    7                                                  
CONECT   14   13   15   41                                                  
CONECT   15   14   16    4   42                                             
CONECT   16   15   17                                                       
CONECT   17   16   18                                                       
CONECT   18   17   19   43                                                  
CONECT   19   18   20   44                                                  
CONECT   20   19   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23    6   45                                             
CONECT   23   22   46                                                       
CONECT   24   12   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   31                                                  
CONECT   27   26   28   47                                                  
CONECT   28   27   29   48                                                  
CONECT   29   28   30   49                                                  
CONECT   30   29   31   50                                                  
CONECT   31   30   32   26                                                  
CONECT   32   31   33   11                                                  
CONECT   33   32                                                            
CONECT   34    1                                                            
CONECT   35    1                                                            
CONECT   36    1                                                            
CONECT   37    2                                                            
CONECT   38    3                                                            
CONECT   39    8                                                            
CONECT   40   10                                                            
CONECT   41   14                                                            
CONECT   42   15                                                            
CONECT   43   18                                                            
CONECT   44   19                                                            
CONECT   45   22                                                            
CONECT   46   23                                                            
CONECT   47   27                                                            
CONECT   48   28                                                            
CONECT   49   29                                                            
CONECT   50   30                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  110    0
END

RDKit          3D

50 55  0  0  0  0  0  0  0  0999 V2000
   -4.7043   -1.1423    1.4047 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6746   -0.2157    1.9390 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.6653   -0.4696    3.3410 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3016   -0.3502    1.3499 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8880   -1.6420    1.5514 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8028   -1.1058    0.2985 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3406   -1.1078    0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2359   -2.1433   -0.5985 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6241   -2.2098   -0.8377 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1319   -3.2956   -1.4895 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3881   -1.1504   -0.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8245   -0.0539    0.2784 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4478   -0.0387    0.4869 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2045    1.0183    1.1381 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5721    0.9412    1.4911 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2700    1.8511    0.5982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8180    2.4486   -0.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5621    3.0823   -1.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9972    2.1153   -2.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5590    0.8122   -1.7521 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1767   -0.1596   -1.4094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6442   -1.3853   -0.8963 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9106   -1.9353   -1.9777 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6285    1.0554    0.7609 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1786    2.0567    1.3626 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0795    1.0128    0.5349 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8537    2.0655    0.9903 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2346    2.0714    0.7998 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7829    0.9985    0.1482 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0351   -0.0621   -0.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6508   -0.0527   -0.1160 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8432   -1.1716   -0.6021 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4397   -2.0987   -1.1821 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4056   -2.2179    1.4518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5632   -1.1242    2.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2015   -0.8517    0.4737 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0942    0.8065    1.8796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7328   -1.4467    3.4838 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2904   -3.0387   -0.9721 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9950   -3.6028   -1.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2600    1.8870    1.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6926    1.3863    2.5247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7712    4.0798   -1.2360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5581    2.4561   -2.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4237   -2.1639   -0.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3478   -1.7893   -2.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3729    2.8944    1.5018 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8191    2.9184    1.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8675    0.9718   -0.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4791   -0.9038   -0.8284 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4  5  1  1
  6  5  1  1
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
  9 11  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  3  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  3  0
 21 22  1  0
 22 23  1  0
 12 24  1  0
 24 25  2  0
 24 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 29 30  1  0
 30 31  2  0
 31 32  1  0
 32 33  2  0
  6  4  1  0
 13  7  1  0
 31 26  1  0
 15  4  1  0
 22  6  1  0
 32 11  1  0
  1 34  1  0
  1 35  1  0
  1 36  1  0
  2 37  1  1
  3 38  1  0
  8 39  1  0
 10 40  1  0
 14 41  1  0
 15 42  1  1
 18 43  1  0
 19 44  1  0
 22 45  1  1
 23 46  1  0
 27 47  1  0
 28 48  1  0
 29 49  1  0
 30 50  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Not Available

Chemical Formula

C₂₆H₁₇NO₆

Average Mass

439.4230 Da

Monoisotopic Mass

439.10559 Da

IUPAC Name

(1S,17S,20Z,24R,26R)-4,24-dihydroxy-26-[(1R)-1-hydroxyethyl]-25-oxa-16-azahexacyclo[15.7.2.0^{1,26}.0^{2,15}.0^{5,14}.0^{7,12}]hexacosa-2,4,7,9,11,14,20-heptaen-18,22-diyne-6,13-dione

Traditional Name

(1S,17S,20Z,24R,26R)-4,24-dihydroxy-26-[(1R)-1-hydroxyethyl]-25-oxa-16-azahexacyclo[15.7.2.0^{1,26}.0^{2,15}.0^{5,14}.0^{7,12}]hexacosa-2,4,7,9,11,14,20-heptaen-18,22-diyne-6,13-dione

CAS Registry Number

Not Available

SMILES

CC(O)[C@@]12O[C@@]11[C@H](O)C#C\C=C/C#C[C@@H]2NC2=C3C(=O)C4=CC=CC=C4C(=O)C3=C(O)C=C12

InChI Identifier

InChI=1S/C26H17NO6/c1-13(28)25-18-10-4-2-3-5-11-19(30)26(25,33-25)16-12-17(29)20-21(22(16)27-18)24(32)15-9-7-6-8-14(15)23(20)31/h2-3,6-9,12-13,18-19,27-30H,1H3/b3-2-/t13?,18-,19+,25-,26-/m0/s1

InChI Key

OBGWIHKWGGEOEV-YFRVKLFPSA-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 uncialis	NPAtlas	16268546

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 6-hydroxysteroids. These are steroids carrying a hydroxyl group at the 6-position of the steroid backbone.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Steroids and steroid derivatives

Sub Class

Hydroxysteroids

Direct Parent

6-hydroxysteroids

Alternative Parents

Substituents

6-hydroxysteroid
9,10-anthraquinone
Anthraquinone
Anthracene
Tetrahydroquinoline
Aryl ketone
1-hydroxy-2-unsubstituted benzenoid
Aralkylamine
Phenol
Secondary aliphatic/aromatic amine
Benzenoid
1,3-aminoalcohol
Vinylogous amide
Vinylogous acid
Ketone
Secondary alcohol
Organoheterocyclic compound
Azacycle
Oxacycle
Ether
Oxirane
Dialkyl ether
Secondary amine
Organooxygen compound
Organonitrogen compound
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Amine
Alcohol
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	3.47	ALOGPS
logP	3.35	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	8.86	ChemAxon
pKa (Strongest Basic)	-0.33	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	119.39 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	121.89 m³·mol⁻¹	ChemAxon
Polarizability	44.39 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

NPAtlas ID

NPA001771

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

9829811

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11655073

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Davies J, Wang H, Taylor T, Warabi K, Huang XH, Andersen RJ: Uncialamycin, a new enediyne antibiotic. Org Lett. 2005 Nov 10;7(23):5233-6. doi: 10.1021/ol052081f. [PubMed:16268546 ]

Showing NP-Card for Uncialamycin (NP0006103)

MOL for NP0006103 (Uncialamycin)

3D MOL for NP0006103 (Uncialamycin)

3D SDF for NP0006103 (Uncialamycin)

3D-SDF for NP0006103 (Uncialamycin)

PDB for NP0006103 (Uncialamycin)

3D PDB for NP0006103 (Uncialamycin)

SMILES for NP0006103 (Uncialamycin)

INCHI for NP0006103 (Uncialamycin)

Structure for NP0006103 (Uncialamycin)

3D Structure for NP0006103 (Uncialamycin)