NP-MRD: Showing NP-Card for (2s,4s,5s)-4-[(1e,3e,5e)-7-{[(2r,6r)-6-[(2r,3s,4ar,12bs)-2,3,4a,8,12b-pentahydroxy-3-methyl-1,7,12-trioxo-2,4-dihydrotetraphen-9-yl]-2-methyloxan-3-yl]oxy}-7-oxohepta-1,3,5-trien-1-yl]-2,5-dimethyl-1,3-dioxolane-2-carboxylic acid (NP0237834)

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Record Information

Version

2.0

Created at

2022-09-06 21:05:19 UTC

Updated at

2022-09-06 21:05:20 UTC

NP-MRD ID

NP0237834

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,4s,5s)-4-[(1e,3e,5e)-7-{[(2r,6r)-6-[(2r,3s,4ar,12bs)-2,3,4a,8,12b-pentahydroxy-3-methyl-1,7,12-trioxo-2,4-dihydrotetraphen-9-yl]-2-methyloxan-3-yl]oxy}-7-oxohepta-1,3,5-trien-1-yl]-2,5-dimethyl-1,3-dioxolane-2-carboxylic acid

Description

Dioxamycin belongs to the class of organic compounds known as angucyclines. These are polyketides with a structure based on then benz[a]anthracene skeleton, with the particularity that the central ring of the anthracene moiety is a para-quinone. (2s,4s,5s)-4-[(1e,3e,5e)-7-{[(2r,6r)-6-[(2r,3s,4ar,12bs)-2,3,4a,8,12b-pentahydroxy-3-methyl-1,7,12-trioxo-2,4-dihydrotetraphen-9-yl]-2-methyloxan-3-yl]oxy}-7-oxohepta-1,3,5-trien-1-yl]-2,5-dimethyl-1,3-dioxolane-2-carboxylic acid is found in Streptomyces xantholiticus. (2s,4s,5s)-4-[(1e,3e,5e)-7-{[(2r,6r)-6-[(2r,3s,4ar,12bs)-2,3,4a,8,12b-pentahydroxy-3-methyl-1,7,12-trioxo-2,4-dihydrotetraphen-9-yl]-2-methyloxan-3-yl]oxy}-7-oxohepta-1,3,5-trien-1-yl]-2,5-dimethyl-1,3-dioxolane-2-carboxylic acid was first documented in 2012 (PMID: 21398501). Based on a literature review very few articles have been published on Dioxamycin (PMID: 23632918).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062223052D          

 53 58  0  0  1  0            999 V2000
   13.6280    2.1937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0267    1.4714    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.8453    1.3693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0012    0.5592    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7906    0.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3222   -0.2008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8245   -0.8588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1408   -0.3029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2789    0.1606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6766    0.7243    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8665    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3264    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5163    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9762    1.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1660    1.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6259    2.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8158    1.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
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 23 51  1  0  0  0  0
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 20 52  1  0  0  0  0
 52 53  1  6  0  0  0
M  END

     RDKit          3D

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 26 76  1  0
 50 89  1  0
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 44 83  1  0
 45 84  1  0
 41 79  1  6
 42 80  1  0
 38 78  1  0
 30 77  1  0
  8 61  1  0
M  END


  Mrv1652309062223052D          

 53 58  0  0  1  0            999 V2000
   13.6280    2.1937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0267    1.4714    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.8453    1.3693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0012    0.5592    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.7906    0.7989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.3222   -0.2008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8245   -0.8588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1408   -0.3029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2789    0.1606    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6766    0.7243    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   12.8665    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3264    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5163    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9762    1.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1660    1.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6259    2.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8158    1.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2757    2.5952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5458    1.1921    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7356    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4656    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6555    0.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1154    0.7243    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3052    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0352   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2251   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7651    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0352    1.9716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4149    1.6598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850    2.4393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048    1.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3347    0.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8748    0.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048   -0.6789    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246    0.5684    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0647   -0.0552    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7946   -0.8348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444   -0.3671    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.1744   -1.1466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957    0.2566    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6160   -0.3836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8165    0.6579    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845    1.1921    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4444    1.8157    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546    1.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0647    2.1275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3854    1.5039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1955    1.6598    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.4656    2.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  6  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
  2 10  1  0  0  0  0
 10 11  1  1  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  6  0  0  0
 24 25  2  0  0  0  0
 25 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
 24 29  1  0  0  0  0
 29 30  1  0  0  0  0
 28 31  1  0  0  0  0
 31 32  2  0  0  0  0
 31 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 27 35  1  0  0  0  0
 35 36  2  0  0  0  0
 34 37  1  0  0  0  0
 37 38  1  6  0  0  0
 37 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  6  0  0  0
 41 43  1  0  0  0  0
 43 44  1  6  0  0  0
 43 45  1  1  0  0  0
 43 46  1  0  0  0  0
 46 47  1  0  0  0  0
 37 47  1  0  0  0  0
 47 48  1  6  0  0  0
 47 49  1  0  0  0  0
 49 50  2  0  0  0  0
 33 50  1  0  0  0  0
 23 51  1  0  0  0  0
 51 52  1  0  0  0  0
 20 52  1  0  0  0  0
 52 53  1  6  0  0  0
M  END
> <DATABASE_ID>
NP0237834

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@@H]1O[C@@](C)(O[C@H]1\C=C\C=C\C=C\C(=O)OC1CC[C@@H](O[C@@H]1C)C1=CC=C2C(=O)C3=C(C=C[C@]4(O)C[C@](C)(O)[C@@H](O)C(=O)[C@]34O)C(=O)C2=C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C38H40O15/c1-18-23(51-26(39)10-8-6-5-7-9-24-19(2)52-36(4,53-24)34(45)46)13-14-25(50-18)20-11-12-21-27(29(20)40)30(41)22-15-16-37(48)17-35(3,47)32(43)33(44)38(37,49)28(22)31(21)42/h5-12,15-16,18-19,23-25,32,40,43,47-49H,13-14,17H2,1-4H3,(H,45,46)/b6-5+,9-7+,10-8+/t18-,19+,23?,24+,25-,32+,35+,36+,37+,38-/m1/s1

> <INCHI_KEY>
HWMMBHOXHRVLCU-QOUANJGESA-N

> <FORMULA>
C38H40O15

> <MOLECULAR_WEIGHT>
736.723

> <EXACT_MASS>
736.236720588

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_POLARIZABILITY>
76.37919634869371

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4S,5S)-4-[(1E,3E,5E)-7-{[(2R,6R)-6-[(2R,3S,4aR,12bS)-2,3,4a,8,12b-pentahydroxy-3-methyl-1,7,12-trioxo-1,2,3,4,4a,7,12,12b-octahydrotetraphen-9-yl]-2-methyloxan-3-yl]oxy}-7-oxohepta-1,3,5-trien-1-yl]-2,5-dimethyl-1,3-dioxolane-2-carboxylic acid

> <JCHEM_LOGP>
2.414344599

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.790519313833757

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.473516635498662

> <JCHEM_PKA_STRONGEST_BASIC>
-3.339073168881842

> <JCHEM_POLAR_SURFACE_AREA>
243.64999999999995

> <JCHEM_REFRACTIVITY>
187.58050000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,4S,5S)-4-[(1E,3E,5E)-7-{[(2R,6R)-6-[(2R,3S,4aR,12bS)-2,3,4a,8,12b-pentahydroxy-3-methyl-1,7,12-trioxo-2,4-dihydrotetraphen-9-yl]-2-methyloxan-3-yl]oxy}-7-oxohepta-1,3,5-trien-1-yl]-2,5-dimethyl-1,3-dioxolane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      25.439   4.095   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      26.183   2.747   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      27.711   2.556   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      28.002   1.044   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      29.476   1.491   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      28.601  -0.375   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0      27.672  -1.603   0.000  0.00  0.00           O+0
HETATM    8  O   UNK     0      30.130  -0.565   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      26.654   0.300   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      25.530   1.352   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      24.017   1.061   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      23.009   2.225   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      21.497   1.934   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      20.489   3.098   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      18.977   2.807   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      17.968   3.971   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      16.456   3.680   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0      15.448   4.844   0.000  0.00  0.00           O+0
HETATM   19  O   UNK     0      15.952   2.225   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      14.440   1.934   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      13.936   0.479   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      12.424   0.188   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      11.415   1.352   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       9.903   1.061   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       9.399  -0.394   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       7.887  -0.685   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.879   0.479   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       7.383   1.934   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.895   2.225   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       9.399   3.680   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       6.375   3.098   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       6.879   4.553   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       4.862   2.807   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.358   1.352   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.366   0.188   0.000  0.00  0.00           C+0
HETATM   36  O   UNK     0       4.862  -1.267   0.000  0.00  0.00           O+0
HETATM   37  C   UNK     0       2.846   1.061   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0       3.854  -0.103   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0       2.342  -0.394   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0       3.350  -1.558   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0       0.830  -0.685   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       0.326  -2.140   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0      -0.179   0.479   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      -1.150  -0.716   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0      -1.524   1.228   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       0.326   1.934   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       1.838   2.225   0.000  0.00  0.00           C+0
HETATM   48  O   UNK     0       0.830   3.389   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0       2.342   3.680   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       3.854   3.971   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      11.919   2.807   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      13.432   3.098   0.000  0.00  0.00           C+0
HETATM   53  C   UNK     0      13.936   4.553   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   10                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6    9                                             
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6                                                            
CONECT    9    4   10                                                       
CONECT   10    9    2   11                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17                                                       
CONECT   17   16   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20                                                       
CONECT   20   19   21   52                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   51                                                  
CONECT   24   23   25   29                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28   35                                                  
CONECT   28   27   29   31                                                  
CONECT   29   28   24   30                                                  
CONECT   30   29                                                            
CONECT   31   28   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   34   50                                                  
CONECT   34   33   35   37                                                  
CONECT   35   34   27   36                                                  
CONECT   36   35                                                            
CONECT   37   34   38   39   47                                             
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   44   45   46                                             
CONECT   44   43                                                            
CONECT   45   43                                                            
CONECT   46   43   47                                                       
CONECT   47   46   37   48   49                                             
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49   33                                                       
CONECT   51   23   52                                                       
CONECT   52   51   20   53                                                  
CONECT   53   52                                                            
MASTER        0    0    0    0    0    0    0    0   53    0  116    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₄₀O₁₅

Average Mass

736.7230 Da

Monoisotopic Mass

736.23672 Da

IUPAC Name

(2S,4S,5S)-4-[(1E,3E,5E)-7-{[(2R,6R)-6-[(2R,3S,4aR,12bS)-2,3,4a,8,12b-pentahydroxy-3-methyl-1,7,12-trioxo-1,2,3,4,4a,7,12,12b-octahydrotetraphen-9-yl]-2-methyloxan-3-yl]oxy}-7-oxohepta-1,3,5-trien-1-yl]-2,5-dimethyl-1,3-dioxolane-2-carboxylic acid

Traditional Name

(2S,4S,5S)-4-[(1E,3E,5E)-7-{[(2R,6R)-6-[(2R,3S,4aR,12bS)-2,3,4a,8,12b-pentahydroxy-3-methyl-1,7,12-trioxo-2,4-dihydrotetraphen-9-yl]-2-methyloxan-3-yl]oxy}-7-oxohepta-1,3,5-trien-1-yl]-2,5-dimethyl-1,3-dioxolane-2-carboxylic acid

CAS Registry Number

Not Available

SMILES

C[C@@H]1O[C@@](C)(O[C@H]1\C=C\C=C\C=C\C(=O)OC1CC[C@@H](O[C@@H]1C)C1=CC=C2C(=O)C3=C(C=C[C@]4(O)C[C@](C)(O)[C@@H](O)C(=O)[C@]34O)C(=O)C2=C1O)C(O)=O

InChI Identifier

InChI=1S/C38H40O15/c1-18-23(51-26(39)10-8-6-5-7-9-24-19(2)52-36(4,53-24)34(45)46)13-14-25(50-18)20-11-12-21-27(29(20)40)30(41)22-15-16-37(48)17-35(3,47)32(43)33(44)38(37,49)28(22)31(21)42/h5-12,15-16,18-19,23-25,32,40,43,47-49H,13-14,17H2,1-4H3,(H,45,46)/b6-5+,9-7+,10-8+/t18-,19+,23?,24+,25-,32+,35+,36+,37+,38-/m1/s1

InChI Key

HWMMBHOXHRVLCU-QOUANJGESA-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, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, 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 xantholiticus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as angucyclines. These are polyketides with a structure based on then benz[a]anthracene skeleton, with the particularity that the central ring of the anthracene moiety is a para-quinone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Angucyclines

Sub Class

Not Available

Direct Parent

Angucyclines

Alternative Parents

Substituents

Angucycline core
Hydroxyanthraquinone
Anthraquinone
9,10-anthraquinone
Naphthalene
Aryl ketone
Quinone
1-hydroxy-4-unsubstituted benzenoid
Ketal
Fatty acid ester
Fatty acyl
Benzenoid
Oxane
Dicarboxylic acid or derivatives
Vinylogous acid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Cyclic alcohol
Meta-dioxolane
Secondary alcohol
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Acetal
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
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	2.41	ChemAxon
pKa (Strongest Acidic)	3.47	ChemAxon
pKa (Strongest Basic)	-3.3	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	243.65 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	187.58 m³·mol⁻¹	ChemAxon
Polarizability	76.38 Å³	ChemAxon
Number of Rings	6	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00017089

Chemspider ID

4945441

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Dioxamycin

METLIN ID

Not Available

PubChem Compound

6441245

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Igarashi M, Watanabe T, Hashida T, Umekita M, Hatano M, Yanagida Y, Kino H, Kimura T, Kinoshita N, Inoue K, Sawa R, Nishimura Y, Utsumi R, Nomoto A: Waldiomycin, a novel WalK-histidine kinase inhibitor from Streptomyces sp. MK844-mF10. J Antibiot (Tokyo). 2013 Aug;66(8):459-64. doi: 10.1038/ja.2013.33. Epub 2013 May 1. [PubMed:23632918 ]
Kim BY, Zucchi TD, Fiedler HP, Goodfellow M: Streptomyces cocklensis sp. nov., a dioxamycin-producing actinomycete. Int J Syst Evol Microbiol. 2012 Feb;62(Pt 2):279-283. doi: 10.1099/ijs.0.029983-0. Epub 2011 Mar 11. [PubMed:21398501 ]
LOTUS database [Link]

Showing NP-Card for (2s,4s,5s)-4-[(1e,3e,5e)-7-{[(2r,6r)-6-[(2r,3s,4ar,12bs)-2,3,4a,8,12b-pentahydroxy-3-methyl-1,7,12-trioxo-2,4-dihydrotetraphen-9-yl]-2-methyloxan-3-yl]oxy}-7-oxohepta-1,3,5-trien-1-yl]-2,5-dimethyl-1,3-dioxolane-2-carboxylic acid (NP0237834)

MOL for NP0237834 ((2s,4s,5s)-4-[(1e,3e,5e)-7-{[(2r,6r)-6-[(2r,3s,4ar,12bs)-2,3,4a,8,12b-pentahydroxy-3-methyl-1,7,12-trioxo-2,4-dihydrotetraphen-9-yl]-2-methyloxan-3-yl]oxy}-7-oxohepta-1,3,5-trien-1-yl]-2,5-dimethyl-1,3-dioxolane-2-carboxylic acid)

3D MOL for NP0237834 ((2s,4s,5s)-4-[(1e,3e,5e)-7-{[(2r,6r)-6-[(2r,3s,4ar,12bs)-2,3,4a,8,12b-pentahydroxy-3-methyl-1,7,12-trioxo-2,4-dihydrotetraphen-9-yl]-2-methyloxan-3-yl]oxy}-7-oxohepta-1,3,5-trien-1-yl]-2,5-dimethyl-1,3-dioxolane-2-carboxylic acid)

3D SDF for NP0237834 ((2s,4s,5s)-4-[(1e,3e,5e)-7-{[(2r,6r)-6-[(2r,3s,4ar,12bs)-2,3,4a,8,12b-pentahydroxy-3-methyl-1,7,12-trioxo-2,4-dihydrotetraphen-9-yl]-2-methyloxan-3-yl]oxy}-7-oxohepta-1,3,5-trien-1-yl]-2,5-dimethyl-1,3-dioxolane-2-carboxylic acid)

3D-SDF for NP0237834 ((2s,4s,5s)-4-[(1e,3e,5e)-7-{[(2r,6r)-6-[(2r,3s,4ar,12bs)-2,3,4a,8,12b-pentahydroxy-3-methyl-1,7,12-trioxo-2,4-dihydrotetraphen-9-yl]-2-methyloxan-3-yl]oxy}-7-oxohepta-1,3,5-trien-1-yl]-2,5-dimethyl-1,3-dioxolane-2-carboxylic acid)

PDB for NP0237834 ((2s,4s,5s)-4-[(1e,3e,5e)-7-{[(2r,6r)-6-[(2r,3s,4ar,12bs)-2,3,4a,8,12b-pentahydroxy-3-methyl-1,7,12-trioxo-2,4-dihydrotetraphen-9-yl]-2-methyloxan-3-yl]oxy}-7-oxohepta-1,3,5-trien-1-yl]-2,5-dimethyl-1,3-dioxolane-2-carboxylic acid)

3D PDB for NP0237834 ((2s,4s,5s)-4-[(1e,3e,5e)-7-{[(2r,6r)-6-[(2r,3s,4ar,12bs)-2,3,4a,8,12b-pentahydroxy-3-methyl-1,7,12-trioxo-2,4-dihydrotetraphen-9-yl]-2-methyloxan-3-yl]oxy}-7-oxohepta-1,3,5-trien-1-yl]-2,5-dimethyl-1,3-dioxolane-2-carboxylic acid)

SMILES for NP0237834 ((2s,4s,5s)-4-[(1e,3e,5e)-7-{[(2r,6r)-6-[(2r,3s,4ar,12bs)-2,3,4a,8,12b-pentahydroxy-3-methyl-1,7,12-trioxo-2,4-dihydrotetraphen-9-yl]-2-methyloxan-3-yl]oxy}-7-oxohepta-1,3,5-trien-1-yl]-2,5-dimethyl-1,3-dioxolane-2-carboxylic acid)

INCHI for NP0237834 ((2s,4s,5s)-4-[(1e,3e,5e)-7-{[(2r,6r)-6-[(2r,3s,4ar,12bs)-2,3,4a,8,12b-pentahydroxy-3-methyl-1,7,12-trioxo-2,4-dihydrotetraphen-9-yl]-2-methyloxan-3-yl]oxy}-7-oxohepta-1,3,5-trien-1-yl]-2,5-dimethyl-1,3-dioxolane-2-carboxylic acid)

Structure for NP0237834 ((2s,4s,5s)-4-[(1e,3e,5e)-7-{[(2r,6r)-6-[(2r,3s,4ar,12bs)-2,3,4a,8,12b-pentahydroxy-3-methyl-1,7,12-trioxo-2,4-dihydrotetraphen-9-yl]-2-methyloxan-3-yl]oxy}-7-oxohepta-1,3,5-trien-1-yl]-2,5-dimethyl-1,3-dioxolane-2-carboxylic acid)

3D Structure for NP0237834 ((2s,4s,5s)-4-[(1e,3e,5e)-7-{[(2r,6r)-6-[(2r,3s,4ar,12bs)-2,3,4a,8,12b-pentahydroxy-3-methyl-1,7,12-trioxo-2,4-dihydrotetraphen-9-yl]-2-methyloxan-3-yl]oxy}-7-oxohepta-1,3,5-trien-1-yl]-2,5-dimethyl-1,3-dioxolane-2-carboxylic acid)