NP-MRD: Showing NP-Card for 10-[(3-carboxy-2-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-4,6,9-trimethyl-10-oxoanthracen-9-yl)peroxy]-3,8-dihydroxy-1,7,10-trimethyl-9-oxoanthracene-2-carboxylic acid (NP0245297)

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Record Information

Version

1.0

Created at

2022-09-07 06:19:46 UTC

Updated at

2022-09-07 06:19:46 UTC

NP-MRD ID

NP0245297

Secondary Accession Numbers

None

Natural Product Identification

Common Name

10-[(3-carboxy-2-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-4,6,9-trimethyl-10-oxoanthracen-9-yl)peroxy]-3,8-dihydroxy-1,7,10-trimethyl-9-oxoanthracene-2-carboxylic acid

Description

10-[(3-Carboxy-2-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-4,6,9-trimethyl-10-oxo-9,10-dihydroanthracen-9-yl)peroxy]-3,8-dihydroxy-1,7,10-trimethyl-9-oxo-9,10-dihydroanthracene-2-carboxylic acid 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. 10-[(3-Carboxy-2-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-4,6,9-trimethyl-10-oxo-9,10-dihydroanthracen-9-yl)peroxy]-3,8-dihydroxy-1,7,10-trimethyl-9-oxo-9,10-dihydroanthracene-2-carboxylic acid is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004231523032D          

 70 77  0  0  0  0            999 V2000
    0.4695    5.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0826    4.9328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9110    4.1258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5241    3.5738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3088    3.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4803    4.6357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2649    4.8907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4364    5.6976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8780    4.3386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6626    4.5936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8341    5.4005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2757    4.0415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0603    4.2965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2319    5.1034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6734    3.7444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1042    3.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7173    2.6825    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3196    2.9796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7065    3.5317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9218    3.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1492    2.4837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3915    2.6447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6737    1.8695    0.0000 O   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
    1.6131    1.8695    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
    3.5724    1.2375    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
    4.2868   -0.0000    0.0000 C   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
    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
    2.8579    0.0000    0.0000 C   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
    0.7145   -1.2375    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
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0000    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.3000    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
    0.7145    4.5375    0.0000 O   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
   -0.7145    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.1434    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  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    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
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   -2.1434    7.0125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 C   0  0  0  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
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    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
    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
    1.8672    5.1878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0387    5.9947    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  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 12 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
  9 19  1  0  0  0  0
 19 20  1  0  0  0  0
  5 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
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 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 26 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  2  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 39 43  2  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 48 49  1  0  0  0  0
 47 50  1  0  0  0  0
 50 51  1  0  0  0  0
 51 52  1  0  0  0  0
 52 53  1  0  0  0  0
 53 54  1  0  0  0  0
 54 55  1  0  0  0  0
 55 56  1  0  0  0  0
 54 57  1  0  0  0  0
 57 58  1  0  0  0  0
 57 59  1  0  0  0  0
 59 60  1  0  0  0  0
 59 61  1  0  0  0  0
 52 61  1  0  0  0  0
 61 62  1  0  0  0  0
 50 63  1  0  0  0  0
 63 64  1  0  0  0  0
 63 65  1  0  0  0  0
 45 65  1  0  0  0  0
 65 66  1  0  0  0  0
 43 67  1  0  0  0  0
 67 68  2  0  0  0  0
 24 68  1  0  0  0  0
 36 68  1  0  0  0  0
  6 69  2  0  0  0  0
  2 69  1  0  0  0  0
 69 70  1  0  0  0  0
M  END

     RDKit          3D

120127  0  0  0  0  0  0  0  0999 V2000
   -6.7798    4.8911    3.3035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6268    4.0050    3.0156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3612    2.8909    3.7598 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4158    2.3913    2.3877 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6736    3.5027    1.6404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7738    4.3193    1.9397 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.9610    4.8617   -0.1775 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1533004231523032D          

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M  END
> <DATABASE_ID>
NP0245297

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=CC=C2C(=C1O)C(=O)C1=C(C)C(C(O)=O)=C(O)C=C1C2(C)OOC1(C)C2=CC=C(C)C(O)=C2C(=O)C2=C(C)C(C(O)=O)=C(OC3OC(CO)C(OC4OC(CO)C(O)C(O)C4O)C(O)C3O)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C48H50O22/c1-15-7-9-19-31(33(15)52)36(55)27-17(3)29(43(61)62)23(51)11-21(27)47(19,5)69-70-48(6)20-10-8-16(2)34(53)32(20)37(56)28-18(4)30(44(63)64)24(12-22(28)48)65-45-41(60)39(58)42(26(14-50)67-45)68-46-40(59)38(57)35(54)25(13-49)66-46/h7-12,25-26,35,38-42,45-46,49-54,57-60H,13-14H2,1-6H3,(H,61,62)(H,63,64)

> <INCHI_KEY>
MVIOXXHCLPZAAQ-UHFFFAOYSA-N

> <FORMULA>
C48H50O22

> <MOLECULAR_WEIGHT>
978.906

> <EXACT_MASS>
978.27937325

> <JCHEM_ACCEPTOR_COUNT>
22

> <JCHEM_ATOM_COUNT>
120

> <JCHEM_AVERAGE_POLARIZABILITY>
93.93602583702462

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
12

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
10-[(3-carboxy-2-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-4,6,9-trimethyl-10-oxo-9,10-dihydroanthracen-9-yl)peroxy]-3,8-dihydroxy-1,7,10-trimethyl-9-oxo-9,10-dihydroanthracene-2-carboxylic acid

> <ALOGPS_LOGP>
1.97

> <JCHEM_LOGP>
4.647760557000001

> <ALOGPS_LOGS>
-3.39

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
8

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.4224776098341305

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.4468056057911305

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6858129757629605

> <JCHEM_POLAR_SURFACE_AREA>
366.42

> <JCHEM_REFRACTIVITY>
237.7565000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
10-[(3-carboxy-2-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-4,6,9-trimethyl-10-oxoanthracen-9-yl)peroxy]-3,8-dihydroxy-1,7,10-trimethyl-9-oxoanthracene-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-APR-15         0                                  
HETATM    1  C   UNK     0       0.876  10.238   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       2.021   9.208   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       1.701   7.702   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.845   6.671   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.310   7.147   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       4.630   8.653   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.094   9.129   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       6.415  10.636   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       7.239   8.099   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.704   8.575   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.024  10.081   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       9.848   7.544   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      11.313   8.020   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      11.633   9.526   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      12.457   6.990   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       9.528   6.038   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      10.672   5.007   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       8.063   5.562   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.919   6.592   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.454   6.117   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       5.879   4.636   0.000  0.00  0.00           C+0
HETATM   22  O   UNK     0       4.464   4.937   0.000  0.00  0.00           O+0
HETATM   23  O   UNK     0       4.991   3.490   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       3.011   3.490   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       9.336  -0.770   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       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -2.667   0.000   0.000  0.00  0.00           O+0
HETATM   42  O   UNK     0      -1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   43  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   45  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       0.000   4.620   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       1.334   8.470   0.000  0.00  0.00           O+0
HETATM   50  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   51  O   UNK     0      -1.334   8.470   0.000  0.00  0.00           O+0
HETATM   52  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM   53  O   UNK     0      -4.001   8.470   0.000  0.00  0.00           O+0
HETATM   54  C   UNK     0      -5.335   9.240   0.000  0.00  0.00           C+0
HETATM   55  C   UNK     0      -6.668   8.470   0.000  0.00  0.00           C+0
HETATM   56  O   UNK     0      -6.668   6.930   0.000  0.00  0.00           O+0
HETATM   57  C   UNK     0      -5.335  10.780   0.000  0.00  0.00           C+0
HETATM   58  O   UNK     0      -6.668  11.550   0.000  0.00  0.00           O+0
HETATM   59  C   UNK     0      -4.001  11.550   0.000  0.00  0.00           C+0
HETATM   60  O   UNK     0      -4.001  13.090   0.000  0.00  0.00           O+0
HETATM   61  C   UNK     0      -2.667  10.780   0.000  0.00  0.00           C+0
HETATM   62  O   UNK     0      -1.334  11.550   0.000  0.00  0.00           O+0
HETATM   63  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM   64  O   UNK     0      -4.001   6.930   0.000  0.00  0.00           O+0
HETATM   65  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   66  O   UNK     0      -4.001   3.850   0.000  0.00  0.00           O+0
HETATM   67  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   68  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   69  C   UNK     0       3.485   9.684   0.000  0.00  0.00           C+0
HETATM   70  O   UNK     0       3.806  11.190   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   69                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6   20                                                  
CONECT    6    5    7   69                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   19                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   16                                                  
CONECT   13   12   14   15                                                  
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   12   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18    9   20                                                  
CONECT   20   19    5   21   22                                             
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26   68                                             
CONECT   25   24                                                            
CONECT   26   24   27   33                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   26   34                                                  
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   68                                                  
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40   43                                                  
CONECT   40   39   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40                                                            
CONECT   43   39   44   67                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46   65                                                  
CONECT   46   45   47                                                       
CONECT   47   46   48   50                                                  
CONECT   48   47   49                                                       
CONECT   49   48                                                            
CONECT   50   47   51   63                                                  
CONECT   51   50   52                                                       
CONECT   52   51   53   61                                                  
CONECT   53   52   54                                                       
CONECT   54   53   55   57                                                  
CONECT   55   54   56                                                       
CONECT   56   55                                                            
CONECT   57   54   58   59                                                  
CONECT   58   57                                                            
CONECT   59   57   60   61                                                  
CONECT   60   59                                                            
CONECT   61   59   52   62                                                  
CONECT   62   61                                                            
CONECT   63   50   64   65                                                  
CONECT   64   63                                                            
CONECT   65   63   45   66                                                  
CONECT   66   65                                                            
CONECT   67   43   68                                                       
CONECT   68   67   24   36                                                  
CONECT   69    6    2   70                                                  
CONECT   70   69                                                            
MASTER        0    0    0    0    0    0    0    0   70    0  154    0
END

View in JSmol

Synonyms

Value	Source
10-[(3-Carboxy-2-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-4,6,9-trimethyl-10-oxo-9,10-dihydroanthracen-9-yl)peroxy]-3,8-dihydroxy-1,7,10-trimethyl-9-oxo-9,10-dihydroanthracene-2-carboxylate	Generator

Chemical Formula

C₄₈H₅₀O₂₂

Average Mass

978.9060 Da

Monoisotopic Mass

978.27937 Da

IUPAC Name

10-[(3-carboxy-2-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-4,6,9-trimethyl-10-oxo-9,10-dihydroanthracen-9-yl)peroxy]-3,8-dihydroxy-1,7,10-trimethyl-9-oxo-9,10-dihydroanthracene-2-carboxylic acid

Traditional Name

CAS Registry Number

Not Available

SMILES

CC1=CC=C2C(=C1O)C(=O)C1=C(C)C(C(O)=O)=C(O)C=C1C2(C)OOC1(C)C2=CC=C(C)C(O)=C2C(=O)C2=C(C)C(C(O)=O)=C(OC3OC(CO)C(OC4OC(CO)C(O)C(O)C4O)C(O)C3O)C=C12

InChI Identifier

InChI=1S/C48H50O22/c1-15-7-9-19-31(33(15)52)36(55)27-17(3)29(43(61)62)23(51)11-21(27)47(19,5)69-70-48(6)20-10-8-16(2)34(53)32(20)37(56)28-18(4)30(44(63)64)24(12-22(28)48)65-45-41(60)39(58)42(26(14-50)67-45)68-46-40(59)38(57)35(54)25(13-49)66-46/h7-12,25-26,35,38-42,45-46,49-54,57-60H,13-14H2,1-6H3,(H,61,62)(H,63,64)

InChI Key

MVIOXXHCLPZAAQ-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

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
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
Hydroxybenzoic acid
Salicylic acid or derivatives
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Dicarboxylic acid or derivatives
Fatty acyl
Oxane
Vinylogous acid
Secondary alcohol
Ketone
Dialkyl peroxide
Polyol
Organoheterocyclic compound
Carboxylic acid derivative
Oxacycle
Carboxylic acid
Acetal
Primary alcohol
Hydrocarbon derivative
Alcohol
Organic oxide
Organic oxygen compound
Organooxygen compound
Aldehyde
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	1.97	ALOGPS
logP	4.65	ChemAxon
logS	-3.4	ALOGPS
pKa (Strongest Acidic)	2.45	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	22	ChemAxon
Hydrogen Donor Count	12	ChemAxon
Polar Surface Area	366.42 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	237.76 m³·mol⁻¹	ChemAxon
Polarizability	93.94 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

77908577

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 10-[(3-carboxy-2-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-4,6,9-trimethyl-10-oxoanthracen-9-yl)peroxy]-3,8-dihydroxy-1,7,10-trimethyl-9-oxoanthracene-2-carboxylic acid (NP0245297)

MOL for NP0245297 (10-[(3-carboxy-2-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-4,6,9-trimethyl-10-oxoanthracen-9-yl)peroxy]-3,8-dihydroxy-1,7,10-trimethyl-9-oxoanthracene-2-carboxylic acid)

3D MOL for NP0245297 (10-[(3-carboxy-2-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-4,6,9-trimethyl-10-oxoanthracen-9-yl)peroxy]-3,8-dihydroxy-1,7,10-trimethyl-9-oxoanthracene-2-carboxylic acid)

3D SDF for NP0245297 (10-[(3-carboxy-2-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-4,6,9-trimethyl-10-oxoanthracen-9-yl)peroxy]-3,8-dihydroxy-1,7,10-trimethyl-9-oxoanthracene-2-carboxylic acid)

3D-SDF for NP0245297 (10-[(3-carboxy-2-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-4,6,9-trimethyl-10-oxoanthracen-9-yl)peroxy]-3,8-dihydroxy-1,7,10-trimethyl-9-oxoanthracene-2-carboxylic acid)

PDB for NP0245297 (10-[(3-carboxy-2-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-4,6,9-trimethyl-10-oxoanthracen-9-yl)peroxy]-3,8-dihydroxy-1,7,10-trimethyl-9-oxoanthracene-2-carboxylic acid)

3D PDB for NP0245297 (10-[(3-carboxy-2-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-4,6,9-trimethyl-10-oxoanthracen-9-yl)peroxy]-3,8-dihydroxy-1,7,10-trimethyl-9-oxoanthracene-2-carboxylic acid)

SMILES for NP0245297 (10-[(3-carboxy-2-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-4,6,9-trimethyl-10-oxoanthracen-9-yl)peroxy]-3,8-dihydroxy-1,7,10-trimethyl-9-oxoanthracene-2-carboxylic acid)

INCHI for NP0245297 (10-[(3-carboxy-2-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-4,6,9-trimethyl-10-oxoanthracen-9-yl)peroxy]-3,8-dihydroxy-1,7,10-trimethyl-9-oxoanthracene-2-carboxylic acid)

Structure for NP0245297 (10-[(3-carboxy-2-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-4,6,9-trimethyl-10-oxoanthracen-9-yl)peroxy]-3,8-dihydroxy-1,7,10-trimethyl-9-oxoanthracene-2-carboxylic acid)

3D Structure for NP0245297 (10-[(3-carboxy-2-{[3,4-dihydroxy-6-(hydroxymethyl)-5-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-5-hydroxy-4,6,9-trimethyl-10-oxoanthracen-9-yl)peroxy]-3,8-dihydroxy-1,7,10-trimethyl-9-oxoanthracene-2-carboxylic acid)