NP-MRD: Showing NP-Card for 1,6,10-trihydroxy-2-[3-hydroxy-5-methyl-4-({6-methyl-5-[(6-methyl-5-oxo-2,6-dihydropyran-2-yl)oxy]oxan-2-yl}oxy)cyclohexyl]-8-methyltetracene-5,12-dione (NP0218000)

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Record Information

Version

2.0

Created at

2022-09-05 18:31:11 UTC

Updated at

2022-09-05 18:31:11 UTC

NP-MRD ID

NP0218000

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1,6,10-trihydroxy-2-[3-hydroxy-5-methyl-4-({6-methyl-5-[(6-methyl-5-oxo-2,6-dihydropyran-2-yl)oxy]oxan-2-yl}oxy)cyclohexyl]-8-methyltetracene-5,12-dione

Description

1,6,10-Trihydroxy-2-[3-hydroxy-5-methyl-4-({6-methyl-5-[(6-methyl-5-oxo-5,6-dihydro-2H-pyran-2-yl)oxy]oxan-2-yl}oxy)cyclohexyl]-8-methyl-5,12-dihydrotetracene-5,12-dione 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. 1,6,10-trihydroxy-2-[3-hydroxy-5-methyl-4-({6-methyl-5-[(6-methyl-5-oxo-2,6-dihydropyran-2-yl)oxy]oxan-2-yl}oxy)cyclohexyl]-8-methyltetracene-5,12-dione is found in Streptomyces lusitanus. Based on a literature review very few articles have been published on 1,6,10-trihydroxy-2-[3-hydroxy-5-methyl-4-({6-methyl-5-[(6-methyl-5-oxo-5,6-dihydro-2H-pyran-2-yl)oxy]oxan-2-yl}oxy)cyclohexyl]-8-methyl-5,12-dihydrotetracene-5,12-dione.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309052220312D          

 49 55  0  0  0  0            999 V2000
    6.4302   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0013    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
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 16 47  1  0  0  0  0
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  8 48  1  0  0  0  0
 48 49  2  0  0  0  0
M  END

     RDKit          3D

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 46 89  1  0
M  END


  Mrv1652309052220312D          

 49 55  0  0  0  0            999 V2000
    6.4302   -0.4125    0.0000 C   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
    5.7158    0.8250    0.0000 C   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
    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
    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
    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
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    7.4250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    5.7750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -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
   -1.4289    3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    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
    0.7145    2.0625    0.0000 O   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  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  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
  6 12  1  0  0  0  0
 12 13  2  0  0  0  0
  2 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  2  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  1  0  0  0  0
 36 38  1  0  0  0  0
 31 38  1  0  0  0  0
 29 39  1  0  0  0  0
 39 40  1  0  0  0  0
 39 41  1  0  0  0  0
 26 41  1  0  0  0  0
 24 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 20 44  1  0  0  0  0
 19 45  1  0  0  0  0
 45 46  1  0  0  0  0
 45 47  2  0  0  0  0
 16 47  1  0  0  0  0
 47 48  1  0  0  0  0
  8 48  1  0  0  0  0
 48 49  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0218000

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1CC(CC(O)C1OC1CCC(OC2OC(C)C(=O)C=C2)C(C)O1)C1=CC=C2C(=O)C3=C(O)C4=CC(C)=CC(O)=C4C=C3C(=O)C2=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C38H40O11/c1-16-11-24-23(27(40)12-16)15-25-33(36(24)44)35(43)22-6-5-21(34(42)32(22)37(25)45)20-13-17(2)38(28(41)14-20)49-31-10-8-29(19(4)47-31)48-30-9-7-26(39)18(3)46-30/h5-7,9,11-12,15,17-20,28-31,38,40-42,44H,8,10,13-14H2,1-4H3

> <INCHI_KEY>
LMLAVEQYPZJBBH-UHFFFAOYSA-N

> <FORMULA>
C38H40O11

> <MOLECULAR_WEIGHT>
672.727

> <EXACT_MASS>
672.257062108

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
73.36592250787113

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,6,10-trihydroxy-2-[3-hydroxy-5-methyl-4-({6-methyl-5-[(6-methyl-5-oxo-5,6-dihydro-2H-pyran-2-yl)oxy]oxan-2-yl}oxy)cyclohexyl]-8-methyl-5,12-dihydrotetracene-5,12-dione

> <JCHEM_LOGP>
7.393749392666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.622985502838848

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.690924845269861

> <JCHEM_PKA_STRONGEST_BASIC>
-3.163544534149188

> <JCHEM_POLAR_SURFACE_AREA>
169.04999999999998

> <JCHEM_REFRACTIVITY>
179.34080000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
1,6,10-trihydroxy-2-[3-hydroxy-5-methyl-4-({6-methyl-5-[(6-methyl-5-oxo-2,6-dihydropyran-2-yl)oxy]oxan-2-yl}oxy)cyclohexyl]-8-methyltetracene-5,12-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 05-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   05-SEP-22         0                                  
HETATM    1  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      10.669  -0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       9.336   3.850   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.667  -0.000   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      -0.000   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.334   2.310   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -4.001   2.310   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0      -5.335   4.620   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -6.668   6.930   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      -6.668   8.470   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.335   9.240   0.000  0.00  0.00           C+0
HETATM   30  O   UNK     0      -5.335  10.780   0.000  0.00  0.00           O+0
HETATM   31  C   UNK     0      -4.001  11.550   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -4.001  13.090   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -2.667  13.860   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      -1.334  13.090   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       0.000  13.860   0.000  0.00  0.00           O+0
HETATM   36  C   UNK     0      -1.334  11.550   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0       0.000  10.780   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      -2.667  10.780   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      -4.001   8.470   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      -2.667   9.240   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0      -4.001   6.930   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0      -2.667   6.160   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   13                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   12                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9   48                                                  
CONECT    9    8   10   14                                                  
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10    6   13                                                  
CONECT   13   12    2                                                       
CONECT   14    9   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14   17   47                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   45                                                  
CONECT   20   19   21   44                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   42                                                  
CONECT   25   24   26                                                       
CONECT   26   25   27   41                                                  
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30   39                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32   38                                                  
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37   38                                                  
CONECT   37   36                                                            
CONECT   38   36   31                                                       
CONECT   39   29   40   41                                                  
CONECT   40   39                                                            
CONECT   41   39   26                                                       
CONECT   42   24   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42   20                                                       
CONECT   45   19   46   47                                                  
CONECT   46   45                                                            
CONECT   47   45   16   48                                                  
CONECT   48   47    8   49                                                  
CONECT   49   48                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  110    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₈H₄₀O₁₁

Average Mass

672.7270 Da

Monoisotopic Mass

672.25706 Da

IUPAC Name

1,6,10-trihydroxy-2-[3-hydroxy-5-methyl-4-({6-methyl-5-[(6-methyl-5-oxo-5,6-dihydro-2H-pyran-2-yl)oxy]oxan-2-yl}oxy)cyclohexyl]-8-methyl-5,12-dihydrotetracene-5,12-dione

Traditional Name

1,6,10-trihydroxy-2-[3-hydroxy-5-methyl-4-({6-methyl-5-[(6-methyl-5-oxo-2,6-dihydropyran-2-yl)oxy]oxan-2-yl}oxy)cyclohexyl]-8-methyltetracene-5,12-dione

CAS Registry Number

Not Available

SMILES

CC1CC(CC(O)C1OC1CCC(OC2OC(C)C(=O)C=C2)C(C)O1)C1=CC=C2C(=O)C3=C(O)C4=CC(C)=CC(O)=C4C=C3C(=O)C2=C1O

InChI Identifier

InChI=1S/C38H40O11/c1-16-11-24-23(27(40)12-16)15-25-33(36(24)44)35(43)22-6-5-21(34(42)32(22)37(25)45)20-13-17(2)38(28(41)14-20)49-31-10-8-29(19(4)47-31)48-30-9-7-26(39)18(3)46-30/h5-7,9,11-12,15,17-20,28-31,38,40-42,44H,8,10,13-14H2,1-4H3

InChI Key

LMLAVEQYPZJBBH-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Streptomyces lusitanus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as 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
Cyclohexylphenol
1-naphthol
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Dihydropyranone
Cyclohexanol
Pyran
Oxane
Vinylogous acid
Cyclic alcohol
Cyclic ketone
Secondary alcohol
Ketone
Oxacycle
Organoheterocyclic compound
Polyol
Acetal
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	7.39	ChemAxon
pKa (Strongest Acidic)	7.69	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	169.05 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	179.34 m³·mol⁻¹	ChemAxon
Polarizability	73.37 Å³	ChemAxon
Number of Rings	7	ChemAxon
Bioavailability	No	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

162816272

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1,6,10-trihydroxy-2-[3-hydroxy-5-methyl-4-({6-methyl-5-[(6-methyl-5-oxo-2,6-dihydropyran-2-yl)oxy]oxan-2-yl}oxy)cyclohexyl]-8-methyltetracene-5,12-dione (NP0218000)

MOL for NP0218000 (1,6,10-trihydroxy-2-[3-hydroxy-5-methyl-4-({6-methyl-5-[(6-methyl-5-oxo-2,6-dihydropyran-2-yl)oxy]oxan-2-yl}oxy)cyclohexyl]-8-methyltetracene-5,12-dione)

3D MOL for NP0218000 (1,6,10-trihydroxy-2-[3-hydroxy-5-methyl-4-({6-methyl-5-[(6-methyl-5-oxo-2,6-dihydropyran-2-yl)oxy]oxan-2-yl}oxy)cyclohexyl]-8-methyltetracene-5,12-dione)

3D SDF for NP0218000 (1,6,10-trihydroxy-2-[3-hydroxy-5-methyl-4-({6-methyl-5-[(6-methyl-5-oxo-2,6-dihydropyran-2-yl)oxy]oxan-2-yl}oxy)cyclohexyl]-8-methyltetracene-5,12-dione)

3D-SDF for NP0218000 (1,6,10-trihydroxy-2-[3-hydroxy-5-methyl-4-({6-methyl-5-[(6-methyl-5-oxo-2,6-dihydropyran-2-yl)oxy]oxan-2-yl}oxy)cyclohexyl]-8-methyltetracene-5,12-dione)

PDB for NP0218000 (1,6,10-trihydroxy-2-[3-hydroxy-5-methyl-4-({6-methyl-5-[(6-methyl-5-oxo-2,6-dihydropyran-2-yl)oxy]oxan-2-yl}oxy)cyclohexyl]-8-methyltetracene-5,12-dione)

3D PDB for NP0218000 (1,6,10-trihydroxy-2-[3-hydroxy-5-methyl-4-({6-methyl-5-[(6-methyl-5-oxo-2,6-dihydropyran-2-yl)oxy]oxan-2-yl}oxy)cyclohexyl]-8-methyltetracene-5,12-dione)

SMILES for NP0218000 (1,6,10-trihydroxy-2-[3-hydroxy-5-methyl-4-({6-methyl-5-[(6-methyl-5-oxo-2,6-dihydropyran-2-yl)oxy]oxan-2-yl}oxy)cyclohexyl]-8-methyltetracene-5,12-dione)

INCHI for NP0218000 (1,6,10-trihydroxy-2-[3-hydroxy-5-methyl-4-({6-methyl-5-[(6-methyl-5-oxo-2,6-dihydropyran-2-yl)oxy]oxan-2-yl}oxy)cyclohexyl]-8-methyltetracene-5,12-dione)

Structure for NP0218000 (1,6,10-trihydroxy-2-[3-hydroxy-5-methyl-4-({6-methyl-5-[(6-methyl-5-oxo-2,6-dihydropyran-2-yl)oxy]oxan-2-yl}oxy)cyclohexyl]-8-methyltetracene-5,12-dione)

3D Structure for NP0218000 (1,6,10-trihydroxy-2-[3-hydroxy-5-methyl-4-({6-methyl-5-[(6-methyl-5-oxo-2,6-dihydropyran-2-yl)oxy]oxan-2-yl}oxy)cyclohexyl]-8-methyltetracene-5,12-dione)