NP-MRD: Showing NP-Card for 4-(6-{5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.0³,⁸]tetradecan-12-yl}-1,5-dihydroxy-9,10-dioxoanthracen-2-yl)-3-methyl-3-({6-methyl-5-[(6-methyl-5-oxooxan-2-yl)oxy]oxan-2-yl}oxy)butanoic acid (NP0298839)

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Record Information

Version

2.0

Created at

2022-09-10 10:20:27 UTC

Updated at

2022-09-10 10:20:27 UTC

NP-MRD ID

NP0298839

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-(6-{5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.0³,⁸]tetradecan-12-yl}-1,5-dihydroxy-9,10-dioxoanthracen-2-yl)-3-methyl-3-({6-methyl-5-[(6-methyl-5-oxooxan-2-yl)oxy]oxan-2-yl}oxy)butanoic acid

Description

4-(6-{5,14-Dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.0³,⁸]Tetradecan-12-yl}-1,5-dihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)-3-methyl-3-({6-methyl-5-[(6-methyl-5-oxooxan-2-yl)oxy]oxan-2-yl}oxy)butanoic acid belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone. 4-(6-{5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.0³,⁸]tetradecan-12-yl}-1,5-dihydroxy-9,10-dioxoanthracen-2-yl)-3-methyl-3-({6-methyl-5-[(6-methyl-5-oxooxan-2-yl)oxy]oxan-2-yl}oxy)butanoic acid is found in Streptomyces lusitanus. Based on a literature review very few articles have been published on 4-(6-{5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.0³,⁸]Tetradecan-12-yl}-1,5-dihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)-3-methyl-3-({6-methyl-5-[(6-methyl-5-oxooxan-2-yl)oxy]oxan-2-yl}oxy)butanoic acid.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102212202D          

 59 66  0  0  0  0            999 V2000
   12.1460   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -8.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -8.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6052   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2552   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6677   -5.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4927   -5.4730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2552   -4.7586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8592   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5737   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2881   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0026   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7171   -7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4315   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1460   -7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  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
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 11 17  1  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  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 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  2  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 35 42  1  0  0  0  0
 42 43  1  0  0  0  0
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 33 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  1  0  0  0  0
 31 47  1  0  0  0  0
 30 48  1  0  0  0  0
 48 49  1  0  0  0  0
 48 50  2  0  0  0  0
 27 50  1  0  0  0  0
 50 51  1  0  0  0  0
 21 51  1  0  0  0  0
 51 52  2  0  0  0  0
  9 53  1  0  0  0  0
 53 54  1  0  0  0  0
  6 54  1  0  0  0  0
 54 55  1  0  0  0  0
  4 56  1  0  0  0  0
 56 57  1  0  0  0  0
 57 58  1  0  0  0  0
  2 58  1  0  0  0  0
 58 59  2  0  0  0  0
M  END

     RDKit          3D

109116  0  0  0  0  0  0  0  0999 V2000
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  -11.9025   -3.2111    0.0767 C   0  0  2  0  0  0  0  0  0  0  0  0
  -11.1471   -2.3837    0.8414 O   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8856   -1.1273    0.4256 C   0  0  1  0  0  0  0  0  0  0  0  0
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   -8.9471    0.0035    1.0495 C   0  0  1  0  0  0  0  0  0  0  0  0
   -7.8036   -0.6278    1.8097 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6689    0.3109    2.0730 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1939    1.0639    0.8217 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9819    0.6144    0.4149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8795    1.4610    0.4903 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.7523    1.8637    1.9537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0415    2.6900   -0.3789 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2460    2.4093   -1.8116 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6690    1.1740   -2.2312 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8426    2.2000    0.6949 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5027    2.5155    0.6795 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.8713    0.7013   -0.7629 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.9037    0.4937    0.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
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   12.7199    0.3827    0.0984 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1798   -0.4233    1.2920 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3241   -0.7329    1.4779 O   0  0  0  0  0  0  0  0  0  0  0  0
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   12.5826   -1.4593    3.4990 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1960   -1.6646    1.6059 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3431   -1.6370    0.2306 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.2225   -2.2374   -0.3534 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0772   -1.5470   -0.1052 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.2502   -1.3723   -1.3646 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.8629   -2.2486   -2.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
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  -13.9666   -3.7282   -0.3737 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652309102212202D          

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M  END
> <DATABASE_ID>
NP0298839

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(CCC1OC1CCC(=O)C(C)O1)OC(C)(CC(O)=O)CC1=CC=C2C(=O)C3=C(O)C(=CC=C3C(=O)C2=C1O)C1CC2OC3CC(=O)C(C)OC3OC2C(C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C43H50O16/c1-18-26(44)10-12-33(53-18)57-28-11-13-34(54-20(28)3)59-43(5,17-32(46)47)16-22-6-7-24-35(37(22)48)39(50)25-9-8-23(38(49)36(25)40(24)51)29-15-30-41(21(4)52-29)58-42-31(56-30)14-27(45)19(2)55-42/h6-9,18-21,28-31,33-34,41-42,48-49H,10-17H2,1-5H3,(H,46,47)

> <INCHI_KEY>
RTZAMMXBZUIQSH-UHFFFAOYSA-N

> <FORMULA>
C43H50O16

> <MOLECULAR_WEIGHT>
822.857

> <EXACT_MASS>
822.30988553

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
109

> <JCHEM_AVERAGE_POLARIZABILITY>
87.01878643698186

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-(6-{5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.0^{3,8}]tetradecan-12-yl}-1,5-dihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)-3-methyl-3-({6-methyl-5-[(6-methyl-5-oxooxan-2-yl)oxy]oxan-2-yl}oxy)butanoic acid

> <JCHEM_LOGP>
6.118291708999999

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
7.594019792539589

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4928850615943707

> <JCHEM_PKA_STRONGEST_BASIC>
-3.919342575354466

> <JCHEM_POLAR_SURFACE_AREA>
219.87999999999997

> <JCHEM_REFRACTIVITY>
203.74080000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4-(6-{5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.0^{3,8}]tetradecan-12-yl}-1,5-dihydroxy-9,10-dioxoanthracen-2-yl)-3-methyl-3-({6-methyl-5-[(6-methyl-5-oxooxan-2-yl)oxy]oxan-2-yl}oxy)butanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0      22.673 -16.170   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      21.339 -15.400   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      20.005 -16.170   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      18.672 -15.400   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      17.338 -16.170   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      16.004 -15.400   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.670 -16.170   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      13.337 -15.400   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      13.337 -13.860   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      12.003 -13.090   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      10.463 -11.550   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.543 -11.550   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      14.313 -10.216   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      15.853 -10.216   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      13.543  -8.883   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      10.669  -9.240   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.002  -7.700   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       8.002  -9.240   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.336 -10.010   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       9.336 -11.550   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       6.668 -10.010   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       6.668 -11.550   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       5.335  -9.240   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.001 -10.010   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.667  -9.240   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       2.667  -7.700   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      -2.667  -7.700   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -2.667  -4.620   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   48  C   UNK     0       4.001  -6.930   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       4.001  -5.390   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0       5.335  -7.700   0.000  0.00  0.00           C+0
HETATM   51  C   UNK     0       6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM   53  O   UNK     0      14.670 -13.090   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      16.004 -13.860   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      17.338 -13.090   0.000  0.00  0.00           C+0
HETATM   56  C   UNK     0      18.672 -13.860   0.000  0.00  0.00           C+0
HETATM   57  C   UNK     0      20.005 -13.090   0.000  0.00  0.00           C+0
HETATM   58  C   UNK     0      21.339 -13.860   0.000  0.00  0.00           C+0
HETATM   59  O   UNK     0      22.673 -13.090   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   58                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   56                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7   54                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   53                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   13   17                                             
CONECT   12   11                                                            
CONECT   13   11   14                                                       
CONECT   14   13   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14                                                            
CONECT   17   11   18                                                       
CONECT   18   17   19   23                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21                                                       
CONECT   21   20   22   51                                                  
CONECT   22   21   23   25                                                  
CONECT   23   22   18   24                                                  
CONECT   24   23                                                            
CONECT   25   22   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28   50                                                  
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31   48                                                  
CONECT   31   30   32   47                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34   44                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36   42                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   35   43                                                  
CONECT   43   42   44                                                       
CONECT   44   43   33   45                                                  
CONECT   45   44   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   31                                                       
CONECT   48   30   49   50                                                  
CONECT   49   48                                                            
CONECT   50   48   27   51                                                  
CONECT   51   50   21   52                                                  
CONECT   52   51                                                            
CONECT   53    9   54                                                       
CONECT   54   53    6   55                                                  
CONECT   55   54                                                            
CONECT   56    4   57                                                       
CONECT   57   56   58                                                       
CONECT   58   57    2   59                                                  
CONECT   59   58                                                            
MASTER        0    0    0    0    0    0    0    0   59    0  132    0
END

View in JSmol

Synonyms

Value	Source
4-(6-{5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.0,]tetradecan-12-yl}-1,5-dihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)-3-methyl-3-({6-methyl-5-[(6-methyl-5-oxooxan-2-yl)oxy]oxan-2-yl}oxy)butanoate	Generator

Chemical Formula

C₄₃H₅₀O₁₆

Average Mass

822.8570 Da

Monoisotopic Mass

822.30989 Da

IUPAC Name

4-(6-{5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.0^{3,8}]tetradecan-12-yl}-1,5-dihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)-3-methyl-3-({6-methyl-5-[(6-methyl-5-oxooxan-2-yl)oxy]oxan-2-yl}oxy)butanoic acid

Traditional Name

4-(6-{5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.0^{3,8}]tetradecan-12-yl}-1,5-dihydroxy-9,10-dioxoanthracen-2-yl)-3-methyl-3-({6-methyl-5-[(6-methyl-5-oxooxan-2-yl)oxy]oxan-2-yl}oxy)butanoic acid

CAS Registry Number

Not Available

SMILES

CC1OC(CCC1OC1CCC(=O)C(C)O1)OC(C)(CC(O)=O)CC1=CC=C2C(=O)C3=C(O)C(=CC=C3C(=O)C2=C1O)C1CC2OC3CC(=O)C(C)OC3OC2C(C)O1

InChI Identifier

InChI=1S/C43H50O16/c1-18-26(44)10-12-33(53-18)57-28-11-13-34(54-20(28)3)59-43(5,17-32(46)47)16-22-6-7-24-35(37(22)48)39(50)25-9-8-23(38(49)36(25)40(24)51)29-15-30-41(21(4)52-29)58-42-31(56-30)14-27(45)19(2)55-42/h6-9,18-21,28-31,33-34,41-42,48-49H,10-17H2,1-5H3,(H,46,47)

InChI Key

RTZAMMXBZUIQSH-UHFFFAOYSA-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 lusitanus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

9,10-anthraquinone
Anthraquinone
Pyranodioxin
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
Para-dioxane
Oxane
Vinylogous acid
Ketone
Cyclic ketone
Acetal
Carboxylic acid derivative
Carboxylic acid
Dialkyl ether
Ether
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Hydrocarbon derivative
Carbonyl group
Organic oxygen compound
Organooxygen compound
Organic oxide
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	6.12	ChemAxon
pKa (Strongest Acidic)	3.49	ChemAxon
pKa (Strongest Basic)	-3.9	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	16	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	219.88 Å²	ChemAxon
Rotatable Bond Count	9	ChemAxon
Refractivity	203.74 m³·mol⁻¹	ChemAxon
Polarizability	87.02 Å³	ChemAxon
Number of Rings	8	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

Not Available

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

76513740

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-(6-{5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.0³,⁸]tetradecan-12-yl}-1,5-dihydroxy-9,10-dioxoanthracen-2-yl)-3-methyl-3-({6-methyl-5-[(6-methyl-5-oxooxan-2-yl)oxy]oxan-2-yl}oxy)butanoic acid (NP0298839)

MOL for NP0298839 (4-(6-{5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.0³,⁸]tetradecan-12-yl}-1,5-dihydroxy-9,10-dioxoanthracen-2-yl)-3-methyl-3-({6-methyl-5-[(6-methyl-5-oxooxan-2-yl)oxy]oxan-2-yl}oxy)butanoic acid)

3D MOL for NP0298839 (4-(6-{5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.0³,⁸]tetradecan-12-yl}-1,5-dihydroxy-9,10-dioxoanthracen-2-yl)-3-methyl-3-({6-methyl-5-[(6-methyl-5-oxooxan-2-yl)oxy]oxan-2-yl}oxy)butanoic acid)

3D SDF for NP0298839 (4-(6-{5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.0³,⁸]tetradecan-12-yl}-1,5-dihydroxy-9,10-dioxoanthracen-2-yl)-3-methyl-3-({6-methyl-5-[(6-methyl-5-oxooxan-2-yl)oxy]oxan-2-yl}oxy)butanoic acid)

3D-SDF for NP0298839 (4-(6-{5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.0³,⁸]tetradecan-12-yl}-1,5-dihydroxy-9,10-dioxoanthracen-2-yl)-3-methyl-3-({6-methyl-5-[(6-methyl-5-oxooxan-2-yl)oxy]oxan-2-yl}oxy)butanoic acid)

PDB for NP0298839 (4-(6-{5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.0³,⁸]tetradecan-12-yl}-1,5-dihydroxy-9,10-dioxoanthracen-2-yl)-3-methyl-3-({6-methyl-5-[(6-methyl-5-oxooxan-2-yl)oxy]oxan-2-yl}oxy)butanoic acid)

3D PDB for NP0298839 (4-(6-{5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.0³,⁸]tetradecan-12-yl}-1,5-dihydroxy-9,10-dioxoanthracen-2-yl)-3-methyl-3-({6-methyl-5-[(6-methyl-5-oxooxan-2-yl)oxy]oxan-2-yl}oxy)butanoic acid)

SMILES for NP0298839 (4-(6-{5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.0³,⁸]tetradecan-12-yl}-1,5-dihydroxy-9,10-dioxoanthracen-2-yl)-3-methyl-3-({6-methyl-5-[(6-methyl-5-oxooxan-2-yl)oxy]oxan-2-yl}oxy)butanoic acid)

INCHI for NP0298839 (4-(6-{5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.0³,⁸]tetradecan-12-yl}-1,5-dihydroxy-9,10-dioxoanthracen-2-yl)-3-methyl-3-({6-methyl-5-[(6-methyl-5-oxooxan-2-yl)oxy]oxan-2-yl}oxy)butanoic acid)

Structure for NP0298839 (4-(6-{5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.0³,⁸]tetradecan-12-yl}-1,5-dihydroxy-9,10-dioxoanthracen-2-yl)-3-methyl-3-({6-methyl-5-[(6-methyl-5-oxooxan-2-yl)oxy]oxan-2-yl}oxy)butanoic acid)

3D Structure for NP0298839 (4-(6-{5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.0³,⁸]tetradecan-12-yl}-1,5-dihydroxy-9,10-dioxoanthracen-2-yl)-3-methyl-3-({6-methyl-5-[(6-methyl-5-oxooxan-2-yl)oxy]oxan-2-yl}oxy)butanoic acid)