NP-MRD: Showing NP-Card for methyl 1-hydroxy-9,10-dioxo-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}anthracene-2-carboxylate (NP0151833)

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Record Information

Version

2.0

Created at

2022-09-02 08:12:32 UTC

Updated at

2022-09-02 08:12:32 UTC

NP-MRD ID

NP0151833

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 1-hydroxy-9,10-dioxo-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}anthracene-2-carboxylate

Description

1-Hydroxy-3-(6-O-beta-D-xylopyranosyl-beta-D-glucopyranosyloxy)-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid methyl ester belongs to the class of organic compounds known as anthracenecarboxylic acids. These are organic compounds containing a carboxylic acid group attached to an anthracene ring system. Based on a literature review very few articles have been published on 1-Hydroxy-3-(6-O-beta-D-xylopyranosyl-beta-D-glucopyranosyloxy)-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid methyl ester.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309022210122D          

 42 46  0  0  1  0            999 V2000
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  2  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    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 O   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    5.7750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7145    6.1875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.1875    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    5.7750    0.0000 C   0  0  1  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
    5.0013    3.7125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.4302    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    2.4750    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4302    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 13 12  1  6  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  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  1  0  0  0
 10 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
  8 26  1  0  0  0  0
 26 27  1  1  0  0  0
  6 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
  5 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 35 40  1  0  0  0  0
 40 41  1  0  0  0  0
 29 41  1  0  0  0  0
 41 42  2  0  0  0  0
M  END

     RDKit          3D

 70 74  0  0  0  0  0  0  0  0999 V2000
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   -2.1972   -0.0846   -0.0790 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9346   -0.0330    0.4664 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4114    0.8910    1.3709 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5809    1.5732    0.7522 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8628    1.4538    1.1058 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5879    0.6100    0.0480 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9082    0.5019    0.4376 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6650   -0.2484   -0.4584 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -0.4116    0.9276    3.7602 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.6864   -0.2583   -1.2082 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7098   -1.2172   -1.5328 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -6.2654   -1.2660   -2.5952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0806    0.6381   -1.4993 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3353    0.5565   -2.0649 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3046    1.4852   -1.7609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9915    2.4995   -0.8768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7551    2.6285   -0.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8049    1.6666   -0.6198 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4711    1.7446   -0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1895    2.6738    0.7815 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -3.8019   -2.0552 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8641   -5.0444   -1.9428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5404   -4.3106   -3.5374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2038    1.6232    1.6185 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3449    2.4735    0.9907 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5895    1.2021   -0.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.5710   -0.5092    3.8178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1807   -2.0623    2.2080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6777   -0.7724    2.7191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3466    0.2833    4.5299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0181    1.6633    0.8975 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -8.5489   -0.2540   -2.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0
  2  3  1  0
  3  4  2  0
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  8  9  1  0
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 26  8  1  0
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 39 70  1  0
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 37 68  1  0
 36 67  1  0
 32 66  1  0
M  END


  Mrv1652309022210122D          

 42 46  0  0  1  0            999 V2000
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    3.3000    0.0000 C   0  0  2  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    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    4.9500    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1434    4.5375    0.0000 O   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
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    5.7158    3.3000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    2.0625    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  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  8  7  1  6  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  6  0  0  0
 11 12  1  0  0  0  0
 13 12  1  6  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  1  1  0  0  0
 16 18  1  0  0  0  0
 18 19  1  6  0  0  0
 18 20  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  1  0  0  0
 10 22  1  0  0  0  0
 22 23  1  1  0  0  0
 22 24  1  0  0  0  0
 24 25  1  6  0  0  0
 24 26  1  0  0  0  0
  8 26  1  0  0  0  0
 26 27  1  1  0  0  0
  6 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
  5 31  1  0  0  0  0
 31 32  1  0  0  0  0
 30 33  1  0  0  0  0
 33 34  2  0  0  0  0
 33 35  1  0  0  0  0
 35 36  2  0  0  0  0
 36 37  1  0  0  0  0
 37 38  2  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 35 40  1  0  0  0  0
 40 41  1  0  0  0  0
 29 41  1  0  0  0  0
 41 42  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0151833

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1=C(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C=C2C(=O)C3=CC=CC=C3C(=O)C2=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C27H28O15/c1-38-25(37)16-13(6-11-15(21(16)33)18(30)10-5-3-2-4-9(10)17(11)29)41-27-24(36)22(34)20(32)14(42-27)8-40-26-23(35)19(31)12(28)7-39-26/h2-6,12,14,19-20,22-24,26-28,31-36H,7-8H2,1H3/t12-,14-,19+,20-,22+,23-,24-,26+,27-/m1/s1

> <INCHI_KEY>
KOGRPONKHIUKLH-OETLEKFPSA-N

> <FORMULA>
C27H28O15

> <MOLECULAR_WEIGHT>
592.506

> <EXACT_MASS>
592.142820202

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
70

> <JCHEM_AVERAGE_POLARIZABILITY>
56.41941459635013

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
7

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 1-hydroxy-9,10-dioxo-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}-9,10-dihydroanthracene-2-carboxylate

> <ALOGPS_LOGP>
-0.15

> <JCHEM_LOGP>
0.20648359833333393

> <ALOGPS_LOGS>
-2.25

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.922729977111286

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.549328167971792

> <JCHEM_PKA_STRONGEST_BASIC>
-3.526580404084756

> <JCHEM_POLAR_SURFACE_AREA>
238.96999999999997

> <JCHEM_REFRACTIVITY>
135.73329999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.35e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 1-hydroxy-9,10-dioxo-3-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-({[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}anthracene-2-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 02-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   02-SEP-22         0                                  
HETATM    1  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      10.669  -0.000   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       9.336   2.310   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       9.336   3.850   0.000  0.00  0.00           C+0
HETATM    9  O   UNK     0       8.002   4.620   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0       8.002   6.160   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       6.668   6.930   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       6.668   8.470   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       5.335   9.240   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       4.001   8.470   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       2.667   9.240   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       2.667  10.780   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.334  11.550   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       4.001  11.550   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       4.001  13.090   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       5.335  10.780   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       6.668  11.550   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       9.336   6.930   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       9.336   8.470   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      10.669   6.160   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      12.003   6.930   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      10.669   4.620   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      12.003   3.850   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    5                                                  
CONECT    4    3                                                            
CONECT    5    3    6   31                                                  
CONECT    6    5    7   28                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   26                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   22                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   20                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   13   21                                                  
CONECT   21   20                                                            
CONECT   22   10   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24    8   27                                                  
CONECT   27   26                                                            
CONECT   28    6   29                                                       
CONECT   29   28   30   41                                                  
CONECT   30   29   31   33                                                  
CONECT   31   30    5   32                                                  
CONECT   32   31                                                            
CONECT   33   30   34   35                                                  
CONECT   34   33                                                            
CONECT   35   33   36   40                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39                                                       
CONECT   39   38   40                                                       
CONECT   40   39   35   41                                                  
CONECT   41   40   29   42                                                  
CONECT   42   41                                                            
MASTER        0    0    0    0    0    0    0    0   42    0   92    0
END

View in JSmol

Synonyms

Value	Source
1-Hydroxy-3-(6-O-b-D-xylopyranosyl-b-D-glucopyranosyloxy)-9,10-dioxo-9,10-dihydroanthracene-2-carboxylate methyl ester	Generator
1-Hydroxy-3-(6-O-b-D-xylopyranosyl-b-D-glucopyranosyloxy)-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid methyl ester	Generator
1-Hydroxy-3-(6-O-beta-D-xylopyranosyl-beta-D-glucopyranosyloxy)-9,10-dioxo-9,10-dihydroanthracene-2-carboxylate methyl ester	Generator
1-Hydroxy-3-(6-O-β-D-xylopyranosyl-β-D-glucopyranosyloxy)-9,10-dioxo-9,10-dihydroanthracene-2-carboxylate methyl ester	Generator
1-Hydroxy-3-(6-O-β-D-xylopyranosyl-β-D-glucopyranosyloxy)-9,10-dioxo-9,10-dihydroanthracene-2-carboxylic acid methyl ester	Generator

Chemical Formula

C₂₇H₂₈O₁₅

Average Mass

592.5060 Da

Monoisotopic Mass

592.14282 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

COC(=O)C1=C(O[C@@H]2O[C@H](CO[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)C=C2C(=O)C3=CC=CC=C3C(=O)C2=C1O

InChI Identifier

InChI=1S/C27H28O15/c1-38-25(37)16-13(6-11-15(21(16)33)18(30)10-5-3-2-4-9(10)17(11)29)41-27-24(36)22(34)20(32)14(42-27)8-40-26-23(35)19(31)12(28)7-39-26/h2-6,12,14,19-20,22-24,26-28,31-36H,7-8H2,1H3/t12-,14-,19+,20-,22+,23-,24-,26+,27-/m1/s1

InChI Key

KOGRPONKHIUKLH-OETLEKFPSA-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 anthracenecarboxylic acids. These are organic compounds containing a carboxylic acid group attached to an anthracene ring system.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Anthracenes

Sub Class

Anthracenecarboxylic acids and derivatives

Direct Parent

Anthracenecarboxylic acids

Alternative Parents

Substituents

Anthracene carboxylic acid
9,10-anthraquinone
Anthraquinone
Phenolic glycoside
Fatty acyl glycoside
Fatty acyl glycoside of mono- or disaccharide
2-naphthalenecarboxylic acid
2-naphthalenecarboxylic acid or derivatives
Alkyl glycoside
Disaccharide
Glycosyl compound
O-glycosyl compound
Salicylic acid or derivatives
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
Oxane
Fatty acyl
Methyl ester
Vinylogous acid
Secondary alcohol
Carboxylic acid ester
Ketone
Polyol
Carboxylic acid derivative
Acetal
Oxacycle
Monocarboxylic acid or derivatives
Organoheterocyclic compound
Hydrocarbon derivative
Alcohol
Aldehyde
Organooxygen compound
Organic oxygen 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

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

9236159

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11061003

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 1-hydroxy-9,10-dioxo-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}anthracene-2-carboxylate (NP0151833)

MOL for NP0151833 (methyl 1-hydroxy-9,10-dioxo-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}anthracene-2-carboxylate)

3D MOL for NP0151833 (methyl 1-hydroxy-9,10-dioxo-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}anthracene-2-carboxylate)

3D SDF for NP0151833 (methyl 1-hydroxy-9,10-dioxo-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}anthracene-2-carboxylate)

3D-SDF for NP0151833 (methyl 1-hydroxy-9,10-dioxo-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}anthracene-2-carboxylate)

PDB for NP0151833 (methyl 1-hydroxy-9,10-dioxo-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}anthracene-2-carboxylate)

3D PDB for NP0151833 (methyl 1-hydroxy-9,10-dioxo-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}anthracene-2-carboxylate)

SMILES for NP0151833 (methyl 1-hydroxy-9,10-dioxo-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}anthracene-2-carboxylate)

INCHI for NP0151833 (methyl 1-hydroxy-9,10-dioxo-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}anthracene-2-carboxylate)

Structure for NP0151833 (methyl 1-hydroxy-9,10-dioxo-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}anthracene-2-carboxylate)

3D Structure for NP0151833 (methyl 1-hydroxy-9,10-dioxo-3-{[(2s,3r,4s,5s,6r)-3,4,5-trihydroxy-6-({[(2s,3r,4s,5r)-3,4,5-trihydroxyoxan-2-yl]oxy}methyl)oxan-2-yl]oxy}anthracene-2-carboxylate)