NP-MRD: Showing NP-Card for 8-[(3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1h-tetracen-1-yl)oxy]-2-(2-hydroxypropyl)-4,10-dimethyl-octahydro-2h-pyrano[3,4-d][1,3,6]dioxazocine-5-carbonitrile (NP0233840)

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Record Information

Version

2.0

Created at

2022-09-06 15:35:32 UTC

Updated at

2022-09-06 15:35:32 UTC

NP-MRD ID

NP0233840

Secondary Accession Numbers

None

Natural Product Identification

Common Name

8-[(3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1h-tetracen-1-yl)oxy]-2-(2-hydroxypropyl)-4,10-dimethyl-octahydro-2h-pyrano[3,4-d][1,3,6]dioxazocine-5-carbonitrile

Description

8-[(3-Acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl)oxy]-2-(2-hydroxypropyl)-4,10-dimethyl-octahydro-2H-pyrano[3,4-d][1,3,6]dioxazocine-5-carbonitrile belongs to the class of organic compounds known as anthracyclines. These are polyketides containing a tetracenequinone ring structure with a sugar attached by glycosidic linkage. Based on a literature review very few articles have been published on 8-[(3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl)oxy]-2-(2-hydroxypropyl)-4,10-dimethyl-octahydro-2H-pyrano[3,4-d][1,3,6]dioxazocine-5-carbonitrile.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309062217352D          

 49 54  0  0  0  0            999 V2000
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M  END

     RDKit          3D

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M  END


  Mrv1652309062217352D          

 49 54  0  0  0  0            999 V2000
   -2.8579    0.8250    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
   -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 C   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
   -2.1434    3.7125    0.0000 C   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
   -1.4289    2.4750    0.0000 C   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 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    2.4750    0.0000 C   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 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 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
    0.0000    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
    2.1434    3.7125    0.0000 C   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
    3.6704    3.1567    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1401    4.0752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9525    4.2185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6098    4.7072    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    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
    2.1434    1.2375    0.0000 O   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
    4.8702    1.4084    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6952    1.4084    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0109    2.1706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3266    2.9328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2786    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0408    1.1407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2786    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6952   -0.5834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0109   -1.3456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5087   -2.0001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8244   -2.7623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6907   -1.8924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8702   -0.5834    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
    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 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    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
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 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
 16 18  2  0  0  0  0
 11 18  1  0  0  0  0
 18 19  1  0  0  0  0
  7 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 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
 24 26  2  0  0  0  0
 22 27  1  0  0  0  0
 27 28  1  0  0  0  0
 14 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  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  3  0  0  0  0
 34 37  1  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  1  0  0  0  0
 41 42  1  0  0  0  0
 42 43  1  0  0  0  0
 42 44  1  0  0  0  0
 40 45  1  0  0  0  0
 45 46  1  0  0  0  0
 32 46  1  0  0  0  0
 46 47  1  0  0  0  0
 47 48  1  0  0  0  0
 47 49  1  0  0  0  0
 30 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0233840

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O)(CC3OC3CC4NC(C#N)C(C)OC(CC(C)O)OC4C(C)O3)C(C)=O)C(O)=C1C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C35H40N2O12/c1-14(38)9-24-46-15(2)21(13-36)37-20-10-25(47-16(3)34(20)49-24)48-23-12-35(44,17(4)39)11-19-27(23)33(43)29-28(31(19)41)30(40)18-7-6-8-22(45-5)26(18)32(29)42/h6-8,14-16,20-21,23-25,34,37-38,41,43-44H,9-12H2,1-5H3

> <INCHI_KEY>
XMDNHTUCEGYMFQ-UHFFFAOYSA-N

> <FORMULA>
C35H40N2O12

> <MOLECULAR_WEIGHT>
680.707

> <EXACT_MASS>
680.258124736

> <JCHEM_ACCEPTOR_COUNT>
14

> <JCHEM_ATOM_COUNT>
89

> <JCHEM_AVERAGE_POLARIZABILITY>
71.71231267746785

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
8-[(3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl)oxy]-2-(2-hydroxypropyl)-4,10-dimethyl-octahydro-2H-pyrano[3,4-d][1,3,6]dioxazocine-5-carbonitrile

> <JCHEM_LOGP>
3.6657454759999997

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.822892605545626

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.020954552068034

> <JCHEM_PKA_STRONGEST_BASIC>
4.5382439475675085

> <JCHEM_POLAR_SURFACE_AREA>
214.09999999999997

> <JCHEM_REFRACTIVITY>
170.62030000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
8-[(3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl)oxy]-2-(2-hydroxypropyl)-4,10-dimethyl-octahydro-2H-pyrano[3,4-d][1,3,6]dioxazocine-5-carbonitrile

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 06-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   06-SEP-22         0                                  
HETATM    1  C   UNK     0      -5.335   1.540   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0      -4.001   2.310   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0      -4.001   3.850   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -5.335   4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.335   6.160   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -4.001   6.930   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667   6.160   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667   4.620   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334   3.850   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0      -1.334   2.310   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0      -0.000   4.620   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       1.334   3.850   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       1.334   2.310   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.667   4.620   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       2.667   6.160   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334   6.930   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       1.334   8.470   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       0.000   6.160   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -1.334   6.930   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -1.334   8.470   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       4.001   6.930   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335   6.160   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       6.851   5.893   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0       5.861   7.607   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       7.378   7.875   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0       4.872   8.787   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       5.335   4.620   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.001   3.850   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   30  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   33  N   UNK     0       9.091   2.629   0.000  0.00  0.00           N+0
HETATM   34  C   UNK     0      10.631   2.629   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      11.220   4.052   0.000  0.00  0.00           C+0
HETATM   36  N   UNK     0      11.810   5.474   0.000  0.00  0.00           N+0
HETATM   37  C   UNK     0      11.720   1.540   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0      13.143   2.129   0.000  0.00  0.00           C+0
HETATM   39  O   UNK     0      11.720   0.000   0.000  0.00  0.00           O+0
HETATM   40  C   UNK     0      10.631  -1.089   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0      11.220  -2.512   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0      10.283  -3.733   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0      10.872  -5.156   0.000  0.00  0.00           C+0
HETATM   44  O   UNK     0       8.756  -3.532   0.000  0.00  0.00           O+0
HETATM   45  O   UNK     0       9.091  -1.089   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   49  O   UNK     0       5.335   0.000   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    8                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8   19                                                  
CONECT    8    7    3    9                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12   18                                                  
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   28                                                  
CONECT   15   14   16   21                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   11   19                                                  
CONECT   19   18    7   20                                                  
CONECT   20   19                                                            
CONECT   21   15   22                                                       
CONECT   22   21   23   24   27                                             
CONECT   23   22                                                            
CONECT   24   22   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24                                                            
CONECT   27   22   28                                                       
CONECT   28   27   14   29                                                  
CONECT   29   28   30                                                       
CONECT   30   29   31   49                                                  
CONECT   31   30   32                                                       
CONECT   32   31   33   46                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   37                                                  
CONECT   35   34   36                                                       
CONECT   36   35                                                            
CONECT   37   34   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   40                                                       
CONECT   40   39   41   45                                                  
CONECT   41   40   42                                                       
CONECT   42   41   43   44                                                  
CONECT   43   42                                                            
CONECT   44   42                                                            
CONECT   45   40   46                                                       
CONECT   46   45   32   47                                                  
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   30                                                       
MASTER        0    0    0    0    0    0    0    0   49    0  108    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₅H₄₀N₂O₁₂

Average Mass

680.7070 Da

Monoisotopic Mass

680.25812 Da

IUPAC Name

8-[(3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-1,2,3,4,6,11-hexahydrotetracen-1-yl)oxy]-2-(2-hydroxypropyl)-4,10-dimethyl-octahydro-2H-pyrano[3,4-d][1,3,6]dioxazocine-5-carbonitrile

Traditional Name

8-[(3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl)oxy]-2-(2-hydroxypropyl)-4,10-dimethyl-octahydro-2H-pyrano[3,4-d][1,3,6]dioxazocine-5-carbonitrile

CAS Registry Number

Not Available

SMILES

COC1=CC=CC2=C1C(=O)C1=C(O)C3=C(CC(O)(CC3OC3CC4NC(C#N)C(C)OC(CC(C)O)OC4C(C)O3)C(C)=O)C(O)=C1C2=O

InChI Identifier

InChI=1S/C35H40N2O12/c1-14(38)9-24-46-15(2)21(13-36)37-20-10-25(47-16(3)34(20)49-24)48-23-12-35(44,17(4)39)11-19-27(23)33(43)29-28(31(19)41)30(40)18-7-6-8-22(45-5)26(18)32(29)42/h6-8,14-16,20-21,23-25,34,37-38,41,43-44H,9-12H2,1-5H3

InChI Key

XMDNHTUCEGYMFQ-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 anthracyclines. These are polyketides containing a tetracenequinone ring structure with a sugar attached by glycosidic linkage.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Anthracyclines

Sub Class

Not Available

Direct Parent

Anthracyclines

Alternative Parents

Substituents

Anthracyclinone-skeleton
Tetracenequinone
Aminoglycoside core
1,4-anthraquinone
9,10-anthraquinone
Anthracene
Tetralin
Aryl ketone
Anisole
Alkyl aryl ether
Benzenoid
Oxane
Monosaccharide
Vinylogous acid
Tertiary alcohol
Alpha-hydroxy ketone
Alpha-aminonitrile
Secondary alcohol
Ketone
Oxacycle
Azacycle
Organoheterocyclic compound
Secondary amine
Polyol
Nitrile
Carbonitrile
Ether
Secondary aliphatic amine
Acetal
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
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	3.67	ChemAxon
pKa (Strongest Acidic)	8.02	ChemAxon
pKa (Strongest Basic)	4.54	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	14	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	214.1 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	170.62 m³·mol⁻¹	ChemAxon
Polarizability	71.71 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

162816305

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 8-[(3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1h-tetracen-1-yl)oxy]-2-(2-hydroxypropyl)-4,10-dimethyl-octahydro-2h-pyrano[3,4-d][1,3,6]dioxazocine-5-carbonitrile (NP0233840)

MOL for NP0233840 (8-[(3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1h-tetracen-1-yl)oxy]-2-(2-hydroxypropyl)-4,10-dimethyl-octahydro-2h-pyrano[3,4-d][1,3,6]dioxazocine-5-carbonitrile)

3D MOL for NP0233840 (8-[(3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1h-tetracen-1-yl)oxy]-2-(2-hydroxypropyl)-4,10-dimethyl-octahydro-2h-pyrano[3,4-d][1,3,6]dioxazocine-5-carbonitrile)

3D SDF for NP0233840 (8-[(3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1h-tetracen-1-yl)oxy]-2-(2-hydroxypropyl)-4,10-dimethyl-octahydro-2h-pyrano[3,4-d][1,3,6]dioxazocine-5-carbonitrile)

3D-SDF for NP0233840 (8-[(3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1h-tetracen-1-yl)oxy]-2-(2-hydroxypropyl)-4,10-dimethyl-octahydro-2h-pyrano[3,4-d][1,3,6]dioxazocine-5-carbonitrile)

PDB for NP0233840 (8-[(3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1h-tetracen-1-yl)oxy]-2-(2-hydroxypropyl)-4,10-dimethyl-octahydro-2h-pyrano[3,4-d][1,3,6]dioxazocine-5-carbonitrile)

3D PDB for NP0233840 (8-[(3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1h-tetracen-1-yl)oxy]-2-(2-hydroxypropyl)-4,10-dimethyl-octahydro-2h-pyrano[3,4-d][1,3,6]dioxazocine-5-carbonitrile)

SMILES for NP0233840 (8-[(3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1h-tetracen-1-yl)oxy]-2-(2-hydroxypropyl)-4,10-dimethyl-octahydro-2h-pyrano[3,4-d][1,3,6]dioxazocine-5-carbonitrile)

INCHI for NP0233840 (8-[(3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1h-tetracen-1-yl)oxy]-2-(2-hydroxypropyl)-4,10-dimethyl-octahydro-2h-pyrano[3,4-d][1,3,6]dioxazocine-5-carbonitrile)

Structure for NP0233840 (8-[(3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1h-tetracen-1-yl)oxy]-2-(2-hydroxypropyl)-4,10-dimethyl-octahydro-2h-pyrano[3,4-d][1,3,6]dioxazocine-5-carbonitrile)

3D Structure for NP0233840 (8-[(3-acetyl-3,5,12-trihydroxy-10-methoxy-6,11-dioxo-2,4-dihydro-1h-tetracen-1-yl)oxy]-2-(2-hydroxypropyl)-4,10-dimethyl-octahydro-2h-pyrano[3,4-d][1,3,6]dioxazocine-5-carbonitrile)