NP-MRD: Showing NP-Card for 3-{6-[(acetyloxy)methyl]-4-[(4,5-dihydroxy-6-methyl-5-{1-[(2-methylbutanoyl)oxy]ethyl}oxan-2-yl)oxy]-3-hydroxy-5-{[(2e)-2-isothiocyanatobut-2-enoyl]oxy}oxan-2-yl}-2,3-dihydroxy-6-imino-5-oxocyclohex-1-ene-1-carboxylic acid (NP0279853)

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Record Information

Version

2.0

Created at

2022-09-09 05:23:31 UTC

Updated at

2022-09-09 05:23:31 UTC

NP-MRD ID

NP0279853

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-{6-[(acetyloxy)methyl]-4-[(4,5-dihydroxy-6-methyl-5-{1-[(2-methylbutanoyl)oxy]ethyl}oxan-2-yl)oxy]-3-hydroxy-5-{[(2e)-2-isothiocyanatobut-2-enoyl]oxy}oxan-2-yl}-2,3-dihydroxy-6-imino-5-oxocyclohex-1-ene-1-carboxylic acid

Description

O-Demethylpaulomycin A belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups. 3-{6-[(acetyloxy)methyl]-4-[(4,5-dihydroxy-6-methyl-5-{1-[(2-methylbutanoyl)oxy]ethyl}oxan-2-yl)oxy]-3-hydroxy-5-{[(2e)-2-isothiocyanatobut-2-enoyl]oxy}oxan-2-yl}-2,3-dihydroxy-6-imino-5-oxocyclohex-1-ene-1-carboxylic acid was first documented in 1988 (PMID: 3192491). Based on a literature review very few articles have been published on O-Demethylpaulomycin A.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309092207232D          

 53 55  0  0  0  0            999 V2000
   -5.9694    1.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4391    0.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6267    0.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0964    0.0152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2839    0.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4714    0.3017    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3445    1.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8748    2.0544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5320    1.5657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2499    2.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7802    2.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5926    2.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1229    3.4616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
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  5  6  2  0  0  0  0
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  9 10  1  0  0  0  0
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 10 34  1  0  0  0  0
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 35 36  1  0  0  0  0
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 49 50  1  0  0  0  0
 40 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 36 53  1  0  0  0  0
M  END

     RDKit          3D

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  3  2  2  0
  3 51  1  0
 51 52  1  0
 52 54  1  0
 52 53  2  0
 51 49  2  0
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 46 44  1  0
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 17 27  1  0
 49  7  1  0
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 41 84  1  0
 35 77  1  1
 36 78  1  0
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 34 76  1  0
 31 74  1  6
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 30 72  1  0
 30 73  1  0
 29 71  1  6
 27 70  1  6
 47 94  1  6
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  9 58  1  1
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 12 61  1  0
 15 62  1  0
 15 63  1  0
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 17 65  1  1
 22 66  1  0
 23 67  1  0
 23 68  1  0
 23 69  1  0
  8 57  1  0
  6 55  1  0
  6 56  1  0
  2  1  1  0
 54 97  1  0
 50 96  1  0
 44 90  1  6
 45 91  1  0
 45 92  1  0
 45 93  1  0
M  END


  Mrv1652309092207232D          

 53 55  0  0  0  0            999 V2000
   -5.9694    1.1359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4391    0.5039    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6267    0.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0964    0.0152    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2839    0.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4714    0.3017    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3445    1.4224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8748    2.0544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5320    1.5657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2499    2.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7802    2.9729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5926    2.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1229    3.4616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9354    3.3184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2176    2.5431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4657    3.9504    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4980    3.7482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6855    3.8914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4034    4.6667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6889    4.2542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2158    4.8099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4980    5.5852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3105    5.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9677    6.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2499    6.9924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1552    6.0739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6249    6.7059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8125    6.5626    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9071    7.4811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8731    5.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0606    5.1554    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1552    3.2594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3428    3.4027    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4374    2.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9071    1.8522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0946    1.9955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8125    2.7707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2822    3.6892    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5303    2.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0606    2.9140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.0445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9592    2.2820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737    1.0445    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3882    2.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3882    3.1070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1027    1.8695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8171    2.2820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2481    1.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7784    0.8748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5643    1.3635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  2  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 11 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 26 30  2  0  0  0  0
 19 30  1  0  0  0  0
 30 31  1  0  0  0  0
 18 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  1  0  0  0  0
 10 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 38 40  1  0  0  0  0
 40 41  1  0  0  0  0
 40 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  2  0  0  0  0
 45 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 49 50  1  0  0  0  0
 40 51  1  0  0  0  0
 51 52  1  0  0  0  0
 51 53  1  0  0  0  0
 36 53  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0279853

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCC(C)C(=O)OC(C)C1(O)C(O)CC(OC2C(O)C(OC(COC(C)=O)C2OC(=O)C(=C/C)\N=C=S)C2(O)CC(=O)C(=N)C(C(O)=O)=C2O)OC1C

> <INCHI_IDENTIFIER>
InChI=1S/C33H44N2O17S/c1-7-13(3)30(43)49-15(5)33(46)14(4)48-21(9-20(33)38)51-26-24(39)28(32(45)10-18(37)23(34)22(27(32)40)29(41)42)50-19(11-47-16(6)36)25(26)52-31(44)17(8-2)35-12-53/h8,13-15,19-21,24-26,28,34,38-40,45-46H,7,9-11H2,1-6H3,(H,41,42)/b17-8+,34-23?

> <INCHI_KEY>
MMHXEYFKFMVGKP-MIRXUTFGSA-N

> <FORMULA>
C33H44N2O17S

> <MOLECULAR_WEIGHT>
772.77

> <EXACT_MASS>
772.236069139

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
97

> <JCHEM_AVERAGE_POLARIZABILITY>
75.0627689942317

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-{6-[(acetyloxy)methyl]-4-[(4,5-dihydroxy-6-methyl-5-{1-[(2-methylbutanoyl)oxy]ethyl}oxan-2-yl)oxy]-3-hydroxy-5-{[(2E)-2-isothiocyanatobut-2-enoyl]oxy}oxan-2-yl}-2,3-dihydroxy-6-imino-5-oxocyclohex-1-ene-1-carboxylic acid

> <JCHEM_LOGP>
0.40504170225274394

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.197997989792567

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5964814994668615

> <JCHEM_PKA_STRONGEST_BASIC>
2.494785926557207

> <JCHEM_POLAR_SURFACE_AREA>
298.32

> <JCHEM_REFRACTIVITY>
190.94300000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-{6-[(acetyloxy)methyl]-4-[(4,5-dihydroxy-6-methyl-5-{1-[(2-methylbutanoyl)oxy]ethyl}oxan-2-yl)oxy]-3-hydroxy-5-{[(2E)-2-isothiocyanatobut-2-enoyl]oxy}oxan-2-yl}-2,3-dihydroxy-6-imino-5-oxocyclohex-1-ene-1-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 09-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   09-SEP-22         0                                  
HETATM    1  C   UNK     0     -11.143   2.120   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0     -10.153   0.941   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -8.636   1.208   0.000  0.00  0.00           C+0
HETATM    4  N   UNK     0      -7.647   0.028   0.000  0.00  0.00           N+0
HETATM    5  C   UNK     0      -6.130   0.296   0.000  0.00  0.00           C+0
HETATM    6  S   UNK     0      -4.613   0.563   0.000  0.00  0.00           S+0
HETATM    7  C   UNK     0      -8.110   2.655   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -9.100   3.835   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -6.593   2.923   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -6.066   4.370   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -7.056   5.549   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -8.573   5.282   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      -9.563   6.462   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0     -11.079   6.194   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0     -11.606   4.747   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0     -12.069   7.374   0.000  0.00  0.00           O+0
HETATM   17  O   UNK     0      -6.530   6.997   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -5.013   7.264   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.486   8.711   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -3.153   7.941   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -6.003   8.979   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.530  10.426   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      -8.046  10.693   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      -5.540  11.605   0.000  0.00  0.00           C+0
HETATM   25  N   UNK     0      -6.066  13.053   0.000  0.00  0.00           N+0
HETATM   26  C   UNK     0      -4.023  11.338   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.033  12.518   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -1.517  12.250   0.000  0.00  0.00           O+0
HETATM   29  O   UNK     0      -3.560  13.965   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0      -3.496   9.891   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.980   9.623   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -4.023   6.084   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      -2.506   6.352   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      -4.550   4.637   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      -3.560   3.457   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -2.043   3.725   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -1.517   5.172   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.000   5.439   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0       0.527   6.887   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0       0.990   4.260   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       1.980   5.439   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       2.324   3.490   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       2.324   1.950   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       3.657   4.260   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0       4.991   3.490   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       4.991   1.950   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       6.325   4.260   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       6.325   5.800   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0       7.658   3.490   0.000  0.00  0.00           C+0
HETATM   50  C   UNK     0       8.992   4.260   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       0.463   2.813   0.000  0.00  0.00           C+0
HETATM   52  C   UNK     0       1.453   1.633   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -1.053   2.545   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    7                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5                                                            
CONECT    7    3    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   34                                                  
CONECT   11   10   12   17                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   11   18                                                       
CONECT   18   17   19   32                                                  
CONECT   19   18   20   21   30                                             
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27   30                                                  
CONECT   27   26   28   29                                                  
CONECT   28   27                                                            
CONECT   29   27                                                            
CONECT   30   26   19   31                                                  
CONECT   31   30                                                            
CONECT   32   18   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   10   35                                                  
CONECT   35   34   36                                                       
CONECT   36   35   37   53                                                  
CONECT   37   36   38                                                       
CONECT   38   37   39   40                                                  
CONECT   39   38                                                            
CONECT   40   38   41   42   51                                             
CONECT   41   40                                                            
CONECT   42   40   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   45                                                       
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   50                                                       
CONECT   50   49                                                            
CONECT   51   40   52   53                                                  
CONECT   52   51                                                            
CONECT   53   51   36                                                       
MASTER        0    0    0    0    0    0    0    0   53    0  110    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₃H₄₄N₂O₁₇S

Average Mass

772.7700 Da

Monoisotopic Mass

772.23607 Da

IUPAC Name

3-{6-[(acetyloxy)methyl]-4-[(4,5-dihydroxy-6-methyl-5-{1-[(2-methylbutanoyl)oxy]ethyl}oxan-2-yl)oxy]-3-hydroxy-5-{[(2E)-2-isothiocyanatobut-2-enoyl]oxy}oxan-2-yl}-2,3-dihydroxy-6-imino-5-oxocyclohex-1-ene-1-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CCC(C)C(=O)OC(C)C1(O)C(O)CC(OC2C(O)C(OC(COC(C)=O)C2OC(=O)C(=C/C)\N=C=S)C2(O)CC(=O)C(=N)C(C(O)=O)=C2O)OC1C

InChI Identifier

InChI=1S/C33H44N2O17S/c1-7-13(3)30(43)49-15(5)33(46)14(4)48-21(9-20(33)38)51-26-24(39)28(32(45)10-18(37)23(34)22(27(32)40)29(41)42)50-19(11-47-16(6)36)25(26)52-31(44)17(8-2)35-12-53/h8,13-15,19-21,24-26,28,34,38-40,45-46H,7,9-11H2,1-6H3,(H,41,42)/b17-8+,34-23?

InChI Key

MMHXEYFKFMVGKP-MIRXUTFGSA-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

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tetracarboxylic acids and derivatives. These are carboxylic acids containing exactly four carboxyl groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Tetracarboxylic acids and derivatives

Direct Parent

Tetracarboxylic acids and derivatives

Alternative Parents

Substituents

Tetracarboxylic acid or derivatives
O-glycosyl compound
Glycosyl compound
Disaccharide
C-glycosyl compound
Alpha-amino acid or derivatives
Cyclohexenone
Fatty acid ester
Fatty acyl
Oxane
Vinylogous acid
Alpha,beta-unsaturated carboxylic ester
Enoate ester
Tertiary alcohol
Cyclic ketone
Secondary alcohol
Ketone
Ketimine
Isothiocyanate
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Organic 1,3-dipolar compound
Propargyl-type 1,3-dipolar organic compound
Ether
Enol
Dialkyl ether
Carboxylic acid
Acetal
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Imine
Carbonyl group
Alcohol
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic 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	0.41	ChemAxon
pKa (Strongest Acidic)	3.6	ChemAxon
pKa (Strongest Basic)	2.49	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	7	ChemAxon
Polar Surface Area	298.32 Å²	ChemAxon
Rotatable Bond Count	16	ChemAxon
Refractivity	190.94 m³·mol⁻¹	ChemAxon
Polarizability	75.06 Å³	ChemAxon
Number of Rings	3	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

C00017949

Chemspider ID

Not Available

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

135754318

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Argoudelis AD, Baczynskyj L, Mizsak SA, Shilliday FB: O-demethylpaulomycins A and B, U-77,802 and U-77,803, paulomenols A and B, new metabolites produced by Streptomyces paulus. J Antibiot (Tokyo). 1988 Oct;41(10):1316-30. doi: 10.7164/antibiotics.41.1316. [PubMed:3192491 ]
LOTUS database [Link]

Showing NP-Card for 3-{6-[(acetyloxy)methyl]-4-[(4,5-dihydroxy-6-methyl-5-{1-[(2-methylbutanoyl)oxy]ethyl}oxan-2-yl)oxy]-3-hydroxy-5-{[(2e)-2-isothiocyanatobut-2-enoyl]oxy}oxan-2-yl}-2,3-dihydroxy-6-imino-5-oxocyclohex-1-ene-1-carboxylic acid (NP0279853)

MOL for NP0279853 (3-{6-[(acetyloxy)methyl]-4-[(4,5-dihydroxy-6-methyl-5-{1-[(2-methylbutanoyl)oxy]ethyl}oxan-2-yl)oxy]-3-hydroxy-5-{[(2e)-2-isothiocyanatobut-2-enoyl]oxy}oxan-2-yl}-2,3-dihydroxy-6-imino-5-oxocyclohex-1-ene-1-carboxylic acid)

3D MOL for NP0279853 (3-{6-[(acetyloxy)methyl]-4-[(4,5-dihydroxy-6-methyl-5-{1-[(2-methylbutanoyl)oxy]ethyl}oxan-2-yl)oxy]-3-hydroxy-5-{[(2e)-2-isothiocyanatobut-2-enoyl]oxy}oxan-2-yl}-2,3-dihydroxy-6-imino-5-oxocyclohex-1-ene-1-carboxylic acid)

3D SDF for NP0279853 (3-{6-[(acetyloxy)methyl]-4-[(4,5-dihydroxy-6-methyl-5-{1-[(2-methylbutanoyl)oxy]ethyl}oxan-2-yl)oxy]-3-hydroxy-5-{[(2e)-2-isothiocyanatobut-2-enoyl]oxy}oxan-2-yl}-2,3-dihydroxy-6-imino-5-oxocyclohex-1-ene-1-carboxylic acid)

3D-SDF for NP0279853 (3-{6-[(acetyloxy)methyl]-4-[(4,5-dihydroxy-6-methyl-5-{1-[(2-methylbutanoyl)oxy]ethyl}oxan-2-yl)oxy]-3-hydroxy-5-{[(2e)-2-isothiocyanatobut-2-enoyl]oxy}oxan-2-yl}-2,3-dihydroxy-6-imino-5-oxocyclohex-1-ene-1-carboxylic acid)

PDB for NP0279853 (3-{6-[(acetyloxy)methyl]-4-[(4,5-dihydroxy-6-methyl-5-{1-[(2-methylbutanoyl)oxy]ethyl}oxan-2-yl)oxy]-3-hydroxy-5-{[(2e)-2-isothiocyanatobut-2-enoyl]oxy}oxan-2-yl}-2,3-dihydroxy-6-imino-5-oxocyclohex-1-ene-1-carboxylic acid)

3D PDB for NP0279853 (3-{6-[(acetyloxy)methyl]-4-[(4,5-dihydroxy-6-methyl-5-{1-[(2-methylbutanoyl)oxy]ethyl}oxan-2-yl)oxy]-3-hydroxy-5-{[(2e)-2-isothiocyanatobut-2-enoyl]oxy}oxan-2-yl}-2,3-dihydroxy-6-imino-5-oxocyclohex-1-ene-1-carboxylic acid)

SMILES for NP0279853 (3-{6-[(acetyloxy)methyl]-4-[(4,5-dihydroxy-6-methyl-5-{1-[(2-methylbutanoyl)oxy]ethyl}oxan-2-yl)oxy]-3-hydroxy-5-{[(2e)-2-isothiocyanatobut-2-enoyl]oxy}oxan-2-yl}-2,3-dihydroxy-6-imino-5-oxocyclohex-1-ene-1-carboxylic acid)

INCHI for NP0279853 (3-{6-[(acetyloxy)methyl]-4-[(4,5-dihydroxy-6-methyl-5-{1-[(2-methylbutanoyl)oxy]ethyl}oxan-2-yl)oxy]-3-hydroxy-5-{[(2e)-2-isothiocyanatobut-2-enoyl]oxy}oxan-2-yl}-2,3-dihydroxy-6-imino-5-oxocyclohex-1-ene-1-carboxylic acid)

Structure for NP0279853 (3-{6-[(acetyloxy)methyl]-4-[(4,5-dihydroxy-6-methyl-5-{1-[(2-methylbutanoyl)oxy]ethyl}oxan-2-yl)oxy]-3-hydroxy-5-{[(2e)-2-isothiocyanatobut-2-enoyl]oxy}oxan-2-yl}-2,3-dihydroxy-6-imino-5-oxocyclohex-1-ene-1-carboxylic acid)

3D Structure for NP0279853 (3-{6-[(acetyloxy)methyl]-4-[(4,5-dihydroxy-6-methyl-5-{1-[(2-methylbutanoyl)oxy]ethyl}oxan-2-yl)oxy]-3-hydroxy-5-{[(2e)-2-isothiocyanatobut-2-enoyl]oxy}oxan-2-yl}-2,3-dihydroxy-6-imino-5-oxocyclohex-1-ene-1-carboxylic acid)