NP-MRD: Showing NP-Card for methyl 11,15,18-trihydroxy-20-methyl-9,14,16,23-tetraoxo-7-(5-oxooxolan-2-yl)-6-oxahexacyclo[11.10.2.0¹,¹⁵.0³,¹².0⁵,¹⁰.0¹⁷,²²]pentacosa-3,5(10),11,17,19,21,24-heptaene-7-carboxylate (NP0186112)

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Record Information

Version

2.0

Created at

2022-09-04 01:48:55 UTC

Updated at

2022-09-04 01:48:55 UTC

NP-MRD ID

NP0186112

Secondary Accession Numbers

None

Natural Product Identification

Common Name

methyl 11,15,18-trihydroxy-20-methyl-9,14,16,23-tetraoxo-7-(5-oxooxolan-2-yl)-6-oxahexacyclo[11.10.2.0¹,¹⁵.0³,¹².0⁵,¹⁰.0¹⁷,²²]pentacosa-3,5(10),11,17,19,21,24-heptaene-7-carboxylate

Description

Methyl 11,15,18-trihydroxy-20-methyl-9,14,16,23-tetraoxo-7-(5-oxooxolan-2-yl)-6-oxahexacyclo[11.10.2.0¹,¹⁵.0³,¹².0⁵,¹⁰.0¹⁷,²²]Pentacosa-3,5(10),11,17(22),18,20,24-heptaene-7-carboxylate 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. Methyl 11,15,18-trihydroxy-20-methyl-9,14,16,23-tetraoxo-7-(5-oxooxolan-2-yl)-6-oxahexacyclo[11.10.2.0¹,¹⁵.0³,¹².0⁵,¹⁰.0¹⁷,²²]Pentacosa-3,5(10),11,17(22),18,20,24-heptaene-7-carboxylate is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171512502D          

 43 49  0  0  0  0            999 V2000
   10.0028    3.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9033    3.0277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5629    2.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3218    2.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4634    1.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6501    0.9095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0475    0.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2342   -0.4576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2582    0.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6556    0.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8423   -0.7809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8664    0.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3809   -0.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9134    0.1282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8597    0.8976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1049    1.1541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9012    1.5999    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6797    1.0665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2823    1.6299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0716    1.3898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6742    1.9533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3868    1.6228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5196    2.4370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5671    1.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9506    1.9576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1676    1.6980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5512    2.2463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0009    0.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6174    0.3417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.4004    0.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9016   -0.7054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9280    0.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7317    0.4418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1029   -1.2022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2872    1.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7356    2.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5328    2.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5771    1.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2696    0.9653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8073    1.1170    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  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
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 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 36 37  2  0  0  0  0
  5 38  1  0  0  0  0
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 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 38 43  1  0  0  0  0
M  END

     RDKit          3D

 67 73  0  0  0  0  0  0  0  0999 V2000
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   -4.6248   -0.1464    0.1547 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.8325   -0.5804    0.9167 C   0  0  2  0  0  0  0  0  0  0  0  0
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    4.1178   -0.2920   -1.6363 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2800   -0.3240   -2.8931 O   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0514    0.8210   -2.0250 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2072    0.7285   -3.2273 O   0  0  0  0  0  0  0  0  0  0  0  0
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  8 50  1  0
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M  END


  Mrv1533004171512502D          

 43 49  0  0  0  0            999 V2000
   10.0028    3.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9033    3.0277    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5629    2.5321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3218    2.8555    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4634    1.7131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6501    0.9095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0475    0.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2342   -0.4576    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.2582    0.5862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6556    0.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8423   -0.7809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8664    0.2629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3809   -0.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4507   -0.4663    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4004    0.6013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0852    0.0989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9016   -0.7054    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9280    0.2557    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7317    0.4418    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4767   -0.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1029   -1.2022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2872    1.7574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7356    2.4499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5328    2.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5771    1.4137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2696    0.9653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8073    1.1170    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  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  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 12 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
  9 20  1  0  0  0  0
 20 21  1  0  0  0  0
  5 21  1  0  0  0  0
 16 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
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 24 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 16 34  1  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 13 36  1  0  0  0  0
 36 37  2  0  0  0  0
  5 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  1  0  0  0  0
 40 41  1  0  0  0  0
 41 42  2  0  0  0  0
 41 43  1  0  0  0  0
 38 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0186112

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC(=O)C1(CC(=O)C2=C(O)C3=C(CC45C=CC3C(=O)C4(O)C(=O)C3=C(O)C=C(C)C=C3C5=O)C=C2O1)C1CCC(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C31H24O12/c1-12-7-15-22(16(32)8-12)27(38)31(40)26(37)14-5-6-29(31,25(15)36)10-13-9-18-23(24(35)21(13)14)17(33)11-30(43-18,28(39)41-2)19-3-4-20(34)42-19/h5-9,14,19,32,35,40H,3-4,10-11H2,1-2H3

> <INCHI_KEY>
SXOFSFPEYSEIJC-UHFFFAOYSA-N

> <FORMULA>
C31H24O12

> <MOLECULAR_WEIGHT>
588.521

> <EXACT_MASS>
588.126776213

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
57.657115154088196

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
methyl 11,15,18-trihydroxy-20-methyl-9,14,16,23-tetraoxo-7-(5-oxooxolan-2-yl)-6-oxahexacyclo[11.10.2.0¹,¹⁵.0³,¹².0⁵,¹⁰.0¹⁷,²²]pentacosa-3(12),4,10,17,19,21,24-heptaene-7-carboxylate

> <ALOGPS_LOGP>
2.76

> <JCHEM_LOGP>
3.359535766000001

> <ALOGPS_LOGS>
-3.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.499034030044488

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.90523323725203

> <JCHEM_PKA_STRONGEST_BASIC>
-4.709203217521375

> <JCHEM_POLAR_SURFACE_AREA>
190.79999999999998

> <JCHEM_REFRACTIVITY>
145.10859999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl 11,15,18-trihydroxy-20-methyl-9,14,16,23-tetraoxo-7-(5-oxooxolan-2-yl)-6-oxahexacyclo[11.10.2.0¹,¹⁵.0³,¹².0⁵,¹⁰.0¹⁷,²²]pentacosa-3(12),4,10,17,19,21,24-heptaene-7-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      18.672   7.181   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      18.486   5.652   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      19.717   4.727   0.000  0.00  0.00           C+0
HETATM    4  O   UNK     0      21.134   5.330   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      19.532   3.198   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      19.880   1.698   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      18.755   0.646   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      19.104  -0.854   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      17.282   1.094   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      16.157   0.042   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      16.506  -1.458   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0      14.684   0.491   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.778  -0.904   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      12.905   0.239   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      12.805   1.675   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      11.396   2.154   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      12.882   2.986   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      14.335   1.991   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      15.460   3.043   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      16.934   2.594   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0      18.058   3.646   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0      10.055   3.029   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0      10.303   4.549   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       8.525   2.631   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.375   3.654   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.913   3.170   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       4.762   4.193   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       5.602   1.661   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       6.752   0.638   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0       6.441  -0.870   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0       8.214   1.122   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       9.492   0.185   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0       9.150  -1.317   0.000  0.00  0.00           O+0
HETATM   34  C   UNK     0      11.066   0.477   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0      12.566   0.825   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      12.090  -0.871   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0      11.392  -2.244   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0      21.070   3.281   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      21.907   4.573   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      23.395   4.177   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      23.477   2.639   0.000  0.00  0.00           C+0
HETATM   42  O   UNK     0      24.770   1.802   0.000  0.00  0.00           O+0
HETATM   43  O   UNK     0      22.040   2.085   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   21   38                                             
CONECT    6    5    7                                                       
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   20                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13   18                                                  
CONECT   13   12   14   36                                                  
CONECT   14   13   15                                                       
CONECT   15   14   16                                                       
CONECT   16   15   17   22   34                                             
CONECT   17   16   18                                                       
CONECT   18   17   12   19                                                  
CONECT   19   18   20                                                       
CONECT   20   19    9   21                                                  
CONECT   21   20    5                                                       
CONECT   22   16   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   31                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   31                                                  
CONECT   30   29                                                            
CONECT   31   29   24   32                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   16   35   36                                             
CONECT   35   34                                                            
CONECT   36   34   13   37                                                  
CONECT   37   36                                                            
CONECT   38    5   39   43                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41   38                                                       
MASTER        0    0    0    0    0    0    0    0   43    0   98    0
END

View in JSmol

Synonyms

Value	Source
Methyl 11,15,18-trihydroxy-20-methyl-9,14,16,23-tetraoxo-7-(5-oxooxolan-2-yl)-6-oxahexacyclo[11.10.2.0,.0,.0,.0,]pentacosa-3,5(10),11,17(22),18,20,24-heptaene-7-carboxylic acid	Generator
Methyl 11,15,18-trihydroxy-20-methyl-9,14,16,23-tetraoxo-7-(5-oxooxolan-2-yl)-6-oxahexacyclo[11.10.2.0¹,¹⁵.0³,¹².0⁵,¹⁰.0¹⁷,²²]pentacosa-3,5(10),11,17(22),18,20,24-heptaene-7-carboxylic acid	Generator

Chemical Formula

C₃₁H₂₄O₁₂

Average Mass

588.5210 Da

Monoisotopic Mass

588.12678 Da

IUPAC Name

methyl 11,15,18-trihydroxy-20-methyl-9,14,16,23-tetraoxo-7-(5-oxooxolan-2-yl)-6-oxahexacyclo[11.10.2.0¹,¹⁵.0³,¹².0⁵,¹⁰.0¹⁷,²²]pentacosa-3(12),4,10,17,19,21,24-heptaene-7-carboxylate

Traditional Name

methyl 11,15,18-trihydroxy-20-methyl-9,14,16,23-tetraoxo-7-(5-oxooxolan-2-yl)-6-oxahexacyclo[11.10.2.0¹,¹⁵.0³,¹².0⁵,¹⁰.0¹⁷,²²]pentacosa-3(12),4,10,17,19,21,24-heptaene-7-carboxylate

CAS Registry Number

Not Available

SMILES

COC(=O)C1(CC(=O)C2=C(O)C3=C(CC45C=CC3C(=O)C4(O)C(=O)C3=C(O)C=C(C)C=C3C5=O)C=C2O1)C1CCC(=O)O1

InChI Identifier

InChI=1S/C31H24O12/c1-12-7-15-22(16(32)8-12)27(38)31(40)26(37)14-5-6-29(31,25(15)36)10-13-9-18-23(24(35)21(13)14)17(33)11-30(43-18,28(39)41-2)19-3-4-20(34)42-19/h5-9,14,19,32,35,40H,3-4,10-11H2,1-2H3

InChI Key

SXOFSFPEYSEIJC-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 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

Anthraquinone
9,10-anthraquinone
Chromone
Naphthalene
Tetralin
1-benzopyran
Benzopyran
Chromane
Aryl alkyl ketone
Aryl ketone
Quinone
1-hydroxy-4-unsubstituted benzenoid
Phenol
1-hydroxy-2-unsubstituted benzenoid
Cyclohexenone
Alkyl aryl ether
Dicarboxylic acid or derivatives
Gamma butyrolactone
Vinylogous acid
Methyl ester
Tertiary alcohol
Oxolane
Ketone
Carboxylic acid ester
Lactone
Ether
Carboxylic acid derivative
Organoheterocyclic compound
Oxacycle
Polyol
Organic oxide
Organic oxygen compound
Alcohol
Carbonyl group
Organooxygen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	2.76	ALOGPS
logP	3.36	ChemAxon
logS	-3.9	ALOGPS
pKa (Strongest Acidic)	7.91	ChemAxon
pKa (Strongest Basic)	-4.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	10	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	190.8 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	145.11 m³·mol⁻¹	ChemAxon
Polarizability	57.66 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	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

78297416

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for methyl 11,15,18-trihydroxy-20-methyl-9,14,16,23-tetraoxo-7-(5-oxooxolan-2-yl)-6-oxahexacyclo[11.10.2.0¹,¹⁵.0³,¹².0⁵,¹⁰.0¹⁷,²²]pentacosa-3,5(10),11,17,19,21,24-heptaene-7-carboxylate (NP0186112)

MOL for NP0186112 (methyl 11,15,18-trihydroxy-20-methyl-9,14,16,23-tetraoxo-7-(5-oxooxolan-2-yl)-6-oxahexacyclo[11.10.2.0¹,¹⁵.0³,¹².0⁵,¹⁰.0¹⁷,²²]pentacosa-3,5(10),11,17,19,21,24-heptaene-7-carboxylate)

3D MOL for NP0186112 (methyl 11,15,18-trihydroxy-20-methyl-9,14,16,23-tetraoxo-7-(5-oxooxolan-2-yl)-6-oxahexacyclo[11.10.2.0¹,¹⁵.0³,¹².0⁵,¹⁰.0¹⁷,²²]pentacosa-3,5(10),11,17,19,21,24-heptaene-7-carboxylate)

3D SDF for NP0186112 (methyl 11,15,18-trihydroxy-20-methyl-9,14,16,23-tetraoxo-7-(5-oxooxolan-2-yl)-6-oxahexacyclo[11.10.2.0¹,¹⁵.0³,¹².0⁵,¹⁰.0¹⁷,²²]pentacosa-3,5(10),11,17,19,21,24-heptaene-7-carboxylate)

3D-SDF for NP0186112 (methyl 11,15,18-trihydroxy-20-methyl-9,14,16,23-tetraoxo-7-(5-oxooxolan-2-yl)-6-oxahexacyclo[11.10.2.0¹,¹⁵.0³,¹².0⁵,¹⁰.0¹⁷,²²]pentacosa-3,5(10),11,17,19,21,24-heptaene-7-carboxylate)

PDB for NP0186112 (methyl 11,15,18-trihydroxy-20-methyl-9,14,16,23-tetraoxo-7-(5-oxooxolan-2-yl)-6-oxahexacyclo[11.10.2.0¹,¹⁵.0³,¹².0⁵,¹⁰.0¹⁷,²²]pentacosa-3,5(10),11,17,19,21,24-heptaene-7-carboxylate)

3D PDB for NP0186112 (methyl 11,15,18-trihydroxy-20-methyl-9,14,16,23-tetraoxo-7-(5-oxooxolan-2-yl)-6-oxahexacyclo[11.10.2.0¹,¹⁵.0³,¹².0⁵,¹⁰.0¹⁷,²²]pentacosa-3,5(10),11,17,19,21,24-heptaene-7-carboxylate)

SMILES for NP0186112 (methyl 11,15,18-trihydroxy-20-methyl-9,14,16,23-tetraoxo-7-(5-oxooxolan-2-yl)-6-oxahexacyclo[11.10.2.0¹,¹⁵.0³,¹².0⁵,¹⁰.0¹⁷,²²]pentacosa-3,5(10),11,17,19,21,24-heptaene-7-carboxylate)

INCHI for NP0186112 (methyl 11,15,18-trihydroxy-20-methyl-9,14,16,23-tetraoxo-7-(5-oxooxolan-2-yl)-6-oxahexacyclo[11.10.2.0¹,¹⁵.0³,¹².0⁵,¹⁰.0¹⁷,²²]pentacosa-3,5(10),11,17,19,21,24-heptaene-7-carboxylate)

Structure for NP0186112 (methyl 11,15,18-trihydroxy-20-methyl-9,14,16,23-tetraoxo-7-(5-oxooxolan-2-yl)-6-oxahexacyclo[11.10.2.0¹,¹⁵.0³,¹².0⁵,¹⁰.0¹⁷,²²]pentacosa-3,5(10),11,17,19,21,24-heptaene-7-carboxylate)

3D Structure for NP0186112 (methyl 11,15,18-trihydroxy-20-methyl-9,14,16,23-tetraoxo-7-(5-oxooxolan-2-yl)-6-oxahexacyclo[11.10.2.0¹,¹⁵.0³,¹².0⁵,¹⁰.0¹⁷,²²]pentacosa-3,5(10),11,17,19,21,24-heptaene-7-carboxylate)