NP-MRD: Showing NP-Card for 4-hydroxy-5-methoxy-2-methyl-6-{[(3,10,12-trihydroxy-2-methoxy-3-methyl-4,6,11-trioxo-1,2-dihydrotetracen-1-yl)oxy]methyl}oxan-3-yl 3-(4-methyl-2,5-dioxofuran-3-yl)propanoate (NP0189301)

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Record Information

Version

2.0

Created at

2022-09-04 05:46:07 UTC

Updated at

2022-09-04 05:46:07 UTC

NP-MRD ID

NP0189301

Secondary Accession Numbers

None

Natural Product Identification

Common Name

4-hydroxy-5-methoxy-2-methyl-6-{[(3,10,12-trihydroxy-2-methoxy-3-methyl-4,6,11-trioxo-1,2-dihydrotetracen-1-yl)oxy]methyl}oxan-3-yl 3-(4-methyl-2,5-dioxofuran-3-yl)propanoate

Description

4-Hydroxy-5-methoxy-2-methyl-6-{[(3,10,12-trihydroxy-2-methoxy-3-methyl-4,6,11-trioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl)oxy]methyl}oxan-3-yl 3-(4-methyl-2,5-dioxo-2,5-dihydrofuran-3-yl)propanoate belongs to the class of organic compounds known as tetracenequinones. These are polyaromatic hydrocarbon derivatives containing a tetracyclic cycle made up of four linearly fused benzene rings, one of which bears two ketone groups at position 1 and 4. Based on a literature review very few articles have been published on 4-hydroxy-5-methoxy-2-methyl-6-{[(3,10,12-trihydroxy-2-methoxy-3-methyl-4,6,11-trioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl)oxy]methyl}oxan-3-yl 3-(4-methyl-2,5-dioxo-2,5-dihydrofuran-3-yl)propanoate.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309042207462D          

 52 57  0  0  0  0            999 V2000
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -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
    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
    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
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    4.2868   -4.1250    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
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  4  5  1  0  0  0  0
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  9 26  1  0  0  0  0
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  7 31  1  0  0  0  0
 31 32  1  0  0  0  0
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  4 34  1  0  0  0  0
 34 35  1  0  0  0  0
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 37 51  1  0  0  0  0
  3 51  1  0  0  0  0
 51 52  1  0  0  0  0
M  END

     RDKit          3D

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 29 67  1  0
 29 68  1  0
 29 69  1  0
 30 70  1  0
 14 62  1  0
 19 63  1  0
 20 64  1  0
 21 65  1  0
 22 66  1  0
 10 61  1  0
M  END


  Mrv1652309042207462D          

 52 57  0  0  0  0            999 V2000
    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 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -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
    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
    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
    0.7145   -1.2375    0.0000 O   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
    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9979    1.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5282    0.6817    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    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
    5.7158   -4.9500    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
    7.1447   -4.9500    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
    7.1447   -6.6000    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
    7.8121   -7.9099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5968   -7.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5572   -8.6945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0421   -9.3620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7322   -8.6945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4773   -7.9099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6926   -7.6550    0.0000 O   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 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  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
 13 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 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
 17 23  1  0  0  0  0
 23 24  1  0  0  0  0
 11 24  1  0  0  0  0
 24 25  2  0  0  0  0
  9 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
  7 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
  4 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  2  0  0  0  0
 39 41  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 43 44  2  0  0  0  0
 44 45  1  0  0  0  0
 44 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 48 49  1  0  0  0  0
 43 49  1  0  0  0  0
 49 50  2  0  0  0  0
 37 51  1  0  0  0  0
  3 51  1  0  0  0  0
 51 52  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0189301

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1C(O)C(OC(=O)CCC2=C(C)C(=O)OC2=O)C(C)OC1COC1C(OC)C(C)(O)C(=O)C2=C1C(O)=C1C(=O)C3=C(O)C=CC=C3C(=O)C1=C2

> <INCHI_IDENTIFIER>
InChI=1S/C36H36O16/c1-13-15(35(45)52-34(13)44)9-10-21(38)51-29-14(2)50-20(30(47-4)28(29)42)12-49-31-24-18(32(43)36(3,46)33(31)48-5)11-17-23(27(24)41)26(40)22-16(25(17)39)7-6-8-19(22)37/h6-8,11,14,20,28-31,33,37,41-42,46H,9-10,12H2,1-5H3

> <INCHI_KEY>
QQINRESABYUJSC-UHFFFAOYSA-N

> <FORMULA>
C36H36O16

> <MOLECULAR_WEIGHT>
724.668

> <EXACT_MASS>
724.200335079

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
88

> <JCHEM_AVERAGE_POLARIZABILITY>
71.82174074968555

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-hydroxy-5-methoxy-2-methyl-6-{[(3,10,12-trihydroxy-2-methoxy-3-methyl-4,6,11-trioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl)oxy]methyl}oxan-3-yl 3-(4-methyl-2,5-dioxo-2,5-dihydrofuran-3-yl)propanoate

> <JCHEM_LOGP>
3.3678628369999997

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
8.266026149419023

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.080951964333423

> <JCHEM_PKA_STRONGEST_BASIC>
-3.587292791524231

> <JCHEM_POLAR_SURFACE_AREA>
238.7199999999999

> <JCHEM_REFRACTIVITY>
174.95160000000007

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4-hydroxy-5-methoxy-2-methyl-6-{[(3,10,12-trihydroxy-2-methoxy-3-methyl-4,6,11-trioxo-1,2-dihydrotetracen-1-yl)oxy]methyl}oxan-3-yl 3-(4-methyl-2,5-dioxofuran-3-yl)propanoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 04-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   04-SEP-22         0                                  
HETATM    1  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       8.002  -4.620   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       8.002  -0.000   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   15  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0       9.336   3.850   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.196   2.987   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      12.186   1.273   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0      12.003  -0.770   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0      12.003  -2.310   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0      12.003  -5.390   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      13.337  -7.700   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      10.669  -9.240   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      12.003 -10.010   0.000  0.00  0.00           C+0
HETATM   40  O   UNK     0      13.337  -9.240   0.000  0.00  0.00           O+0
HETATM   41  C   UNK     0      12.003 -11.550   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      13.337 -12.320   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      13.337 -13.860   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0      14.583 -14.765   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0      16.047 -14.289   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      14.107 -16.230   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      15.012 -17.476   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0      12.567 -16.230   0.000  0.00  0.00           O+0
HETATM   49  C   UNK     0      12.091 -14.765   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      10.626 -14.289   0.000  0.00  0.00           O+0
HETATM   51  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   52  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   51                                                  
CONECT    4    3    5   34                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   31                                                  
CONECT    8    7    9   13                                                  
CONECT    9    8   10   26                                                  
CONECT   10    9   11                                                       
CONECT   11   10   12   24                                                  
CONECT   12   11   13   15                                                  
CONECT   13   12    8   14                                                  
CONECT   14   13                                                            
CONECT   15   12   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18   23                                                  
CONECT   18   17   19   20                                                  
CONECT   19   18                                                            
CONECT   20   18   21                                                       
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   17   24                                                  
CONECT   24   23   11   25                                                  
CONECT   25   24                                                            
CONECT   26    9   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   30   31                                             
CONECT   29   28                                                            
CONECT   30   28                                                            
CONECT   31   28    7   32                                                  
CONECT   32   31   33                                                       
CONECT   33   32                                                            
CONECT   34    4   35                                                       
CONECT   35   34   36   37                                                  
CONECT   36   35                                                            
CONECT   37   35   38   51                                                  
CONECT   38   37   39                                                       
CONECT   39   38   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   42                                                       
CONECT   42   41   43                                                       
CONECT   43   42   44   49                                                  
CONECT   44   43   45   46                                                  
CONECT   45   44                                                            
CONECT   46   44   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   49                                                       
CONECT   49   48   43   50                                                  
CONECT   50   49                                                            
CONECT   51   37    3   52                                                  
CONECT   52   51                                                            
MASTER        0    0    0    0    0    0    0    0   52    0  114    0
END

View in JSmol

Synonyms

Value	Source
4-Hydroxy-5-methoxy-2-methyl-6-{[(3,10,12-trihydroxy-2-methoxy-3-methyl-4,6,11-trioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl)oxy]methyl}oxan-3-yl 3-(4-methyl-2,5-dioxo-2,5-dihydrofuran-3-yl)propanoic acid	Generator

Chemical Formula

C₃₆H₃₆O₁₆

Average Mass

724.6680 Da

Monoisotopic Mass

724.20034 Da

IUPAC Name

4-hydroxy-5-methoxy-2-methyl-6-{[(3,10,12-trihydroxy-2-methoxy-3-methyl-4,6,11-trioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl)oxy]methyl}oxan-3-yl 3-(4-methyl-2,5-dioxo-2,5-dihydrofuran-3-yl)propanoate

Traditional Name

4-hydroxy-5-methoxy-2-methyl-6-{[(3,10,12-trihydroxy-2-methoxy-3-methyl-4,6,11-trioxo-1,2-dihydrotetracen-1-yl)oxy]methyl}oxan-3-yl 3-(4-methyl-2,5-dioxofuran-3-yl)propanoate

CAS Registry Number

Not Available

SMILES

COC1C(O)C(OC(=O)CCC2=C(C)C(=O)OC2=O)C(C)OC1COC1C(OC)C(C)(O)C(=O)C2=C1C(O)=C1C(=O)C3=C(O)C=CC=C3C(=O)C1=C2

InChI Identifier

InChI=1S/C36H36O16/c1-13-15(35(45)52-34(13)44)9-10-21(38)51-29-14(2)50-20(30(47-4)28(29)42)12-49-31-24-18(32(43)36(3,46)33(31)48-5)11-17-23(27(24)41)26(40)22-16(25(17)39)7-6-8-19(22)37/h6-8,11,14,20,28-31,33,37,41-42,46H,9-10,12H2,1-5H3

InChI Key

QQINRESABYUJSC-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 tetracenequinones. These are polyaromatic hydrocarbon derivatives containing a tetracyclic cycle made up of four linearly fused benzene rings, one of which bears two ketone groups at position 1 and 4.

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Tetracenequinone
1,4-anthraquinone
9,10-anthraquinone
Anthracene
Disaccharide
Tetralin
Tricarboxylic acid or derivatives
Aryl alkyl ketone
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Fatty acid ester
Fatty acyl
Oxane
2-furanone
Acyloin
Vinylogous acid
Tertiary alcohol
Dihydrofuran
Carboxylic acid anhydride
Secondary alcohol
Ketone
Carboxylic acid ester
Oxacycle
Organoheterocyclic compound
Polyol
Ether
Dialkyl ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Alcohol
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	3.37	ChemAxon
pKa (Strongest Acidic)	7.08	ChemAxon
pKa (Strongest Basic)	-3.6	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	238.72 Å²	ChemAxon
Rotatable Bond Count	10	ChemAxon
Refractivity	174.95 m³·mol⁻¹	ChemAxon
Polarizability	71.82 Å³	ChemAxon
Number of Rings	6	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

162995853

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 4-hydroxy-5-methoxy-2-methyl-6-{[(3,10,12-trihydroxy-2-methoxy-3-methyl-4,6,11-trioxo-1,2-dihydrotetracen-1-yl)oxy]methyl}oxan-3-yl 3-(4-methyl-2,5-dioxofuran-3-yl)propanoate (NP0189301)

MOL for NP0189301 (4-hydroxy-5-methoxy-2-methyl-6-{[(3,10,12-trihydroxy-2-methoxy-3-methyl-4,6,11-trioxo-1,2-dihydrotetracen-1-yl)oxy]methyl}oxan-3-yl 3-(4-methyl-2,5-dioxofuran-3-yl)propanoate)

3D MOL for NP0189301 (4-hydroxy-5-methoxy-2-methyl-6-{[(3,10,12-trihydroxy-2-methoxy-3-methyl-4,6,11-trioxo-1,2-dihydrotetracen-1-yl)oxy]methyl}oxan-3-yl 3-(4-methyl-2,5-dioxofuran-3-yl)propanoate)

3D SDF for NP0189301 (4-hydroxy-5-methoxy-2-methyl-6-{[(3,10,12-trihydroxy-2-methoxy-3-methyl-4,6,11-trioxo-1,2-dihydrotetracen-1-yl)oxy]methyl}oxan-3-yl 3-(4-methyl-2,5-dioxofuran-3-yl)propanoate)

3D-SDF for NP0189301 (4-hydroxy-5-methoxy-2-methyl-6-{[(3,10,12-trihydroxy-2-methoxy-3-methyl-4,6,11-trioxo-1,2-dihydrotetracen-1-yl)oxy]methyl}oxan-3-yl 3-(4-methyl-2,5-dioxofuran-3-yl)propanoate)

PDB for NP0189301 (4-hydroxy-5-methoxy-2-methyl-6-{[(3,10,12-trihydroxy-2-methoxy-3-methyl-4,6,11-trioxo-1,2-dihydrotetracen-1-yl)oxy]methyl}oxan-3-yl 3-(4-methyl-2,5-dioxofuran-3-yl)propanoate)

3D PDB for NP0189301 (4-hydroxy-5-methoxy-2-methyl-6-{[(3,10,12-trihydroxy-2-methoxy-3-methyl-4,6,11-trioxo-1,2-dihydrotetracen-1-yl)oxy]methyl}oxan-3-yl 3-(4-methyl-2,5-dioxofuran-3-yl)propanoate)

SMILES for NP0189301 (4-hydroxy-5-methoxy-2-methyl-6-{[(3,10,12-trihydroxy-2-methoxy-3-methyl-4,6,11-trioxo-1,2-dihydrotetracen-1-yl)oxy]methyl}oxan-3-yl 3-(4-methyl-2,5-dioxofuran-3-yl)propanoate)

INCHI for NP0189301 (4-hydroxy-5-methoxy-2-methyl-6-{[(3,10,12-trihydroxy-2-methoxy-3-methyl-4,6,11-trioxo-1,2-dihydrotetracen-1-yl)oxy]methyl}oxan-3-yl 3-(4-methyl-2,5-dioxofuran-3-yl)propanoate)

Structure for NP0189301 (4-hydroxy-5-methoxy-2-methyl-6-{[(3,10,12-trihydroxy-2-methoxy-3-methyl-4,6,11-trioxo-1,2-dihydrotetracen-1-yl)oxy]methyl}oxan-3-yl 3-(4-methyl-2,5-dioxofuran-3-yl)propanoate)

3D Structure for NP0189301 (4-hydroxy-5-methoxy-2-methyl-6-{[(3,10,12-trihydroxy-2-methoxy-3-methyl-4,6,11-trioxo-1,2-dihydrotetracen-1-yl)oxy]methyl}oxan-3-yl 3-(4-methyl-2,5-dioxofuran-3-yl)propanoate)