NP-MRD: Showing NP-Card for (2s,3r,4r,6s)-4-(dimethylamino)-6-{2-[(2s,3r)-2,3-dimethyloxiran-2-yl]-11-hydroxy-5-methyl-4,7,12-trioxo-1-oxatetraphen-10-yl}-2,4-dimethyloxan-3-yl acetate (NP0250268)

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Record Information

Version

2.0

Created at

2022-09-07 13:03:10 UTC

Updated at

2022-09-07 13:03:10 UTC

NP-MRD ID

NP0250268

Secondary Accession Numbers

None

Natural Product Identification

Common Name

(2s,3r,4r,6s)-4-(dimethylamino)-6-{2-[(2s,3r)-2,3-dimethyloxiran-2-yl]-11-hydroxy-5-methyl-4,7,12-trioxo-1-oxatetraphen-10-yl}-2,4-dimethyloxan-3-yl acetate

Description

(2S,3R,4R,6S)-4-(dimethylamino)-6-{2-[(2S,3R)-2,3-dimethyloxiran-2-yl]-11-hydroxy-5-methyl-4,7,12-trioxo-7,12-dihydro-4H-1-oxatetraphen-10-yl}-2,4-dimethyloxan-3-yl acetate 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. Based on a literature review very few articles have been published on (2S,3R,4R,6S)-4-(dimethylamino)-6-{2-[(2S,3R)-2,3-dimethyloxiran-2-yl]-11-hydroxy-5-methyl-4,7,12-trioxo-7,12-dihydro-4H-1-oxatetraphen-10-yl}-2,4-dimethyloxan-3-yl acetate.

Structure

MOL SDF PDB SMILES InChI


  Mrv1652309072215032D          

 43 48  0  0  1  0            999 V2000
    8.2757    2.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0057    3.3748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5458    3.9984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1955    3.5307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6555    2.9071    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9255    2.1275    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7356    1.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3854    1.5039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5753    1.6598    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0352    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3052    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7651   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2251    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550    1.9716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8748    0.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048    1.5039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3347    0.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048   -0.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0647   -1.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546   -1.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3657   -0.8348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744    1.9716    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8952    2.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6402    1.8410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3460    2.6118    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4766    3.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546    1.0361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4149   -0.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850   -1.6143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3052    2.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8453    3.0630    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2409    3.6245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9729    3.8781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7425    4.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3308    4.3961    0.0000 C   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
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 29 28  1  1  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  6  0  0  0
 28 34  1  0  0  0  0
 34 35  1  0  0  0  0
 19 35  2  0  0  0  0
 24 35  1  0  0  0  0
 20 36  1  0  0  0  0
 13 36  1  0  0  0  0
 36 37  2  0  0  0  0
  9 38  1  0  0  0  0
 38 39  1  0  0  0  0
  5 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  1  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
M  END


  Mrv1652309072215032D          

 43 48  0  0  1  0            999 V2000
    8.2757    2.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0057    3.3748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5458    3.9984    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1955    3.5307    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6555    2.9071    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9255    2.1275    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.7356    1.9716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3854    1.5039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5753    1.6598    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0352    1.0361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3052    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7651   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2251    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9550    1.9716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8748    0.7243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048    1.5039    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3347    0.1007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6048   -0.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0647   -1.3025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546   -1.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.7702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9845   -0.3671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744   -0.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3657   -0.8348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0957    0.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4444    1.1921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1744    1.9716    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8952    2.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6402    1.8410    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3460    2.6118    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4766    3.4264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2546    1.0361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5246    0.2566    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4149   -0.8348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6850   -1.6143    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3052    2.4393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8453    3.0630    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.2409    3.6245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9729    3.8781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7425    4.1751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3308    4.3961    0.0000 C   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
  2  4  1  0  0  0  0
  5  4  1  1  0  0  0
  5  6  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 15 16  1  0  0  0  0
 14 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 27 28  2  0  0  0  0
 29 28  1  1  0  0  0
 29 30  1  6  0  0  0
 29 31  1  0  0  0  0
 31 32  1  0  0  0  0
 29 32  1  0  0  0  0
 32 33  1  6  0  0  0
 28 34  1  0  0  0  0
 34 35  1  0  0  0  0
 19 35  2  0  0  0  0
 24 35  1  0  0  0  0
 20 36  1  0  0  0  0
 13 36  1  0  0  0  0
 36 37  2  0  0  0  0
  9 38  1  0  0  0  0
 38 39  1  0  0  0  0
  5 39  1  0  0  0  0
 39 40  1  6  0  0  0
 39 41  1  1  0  0  0
 41 42  1  0  0  0  0
 41 43  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0250268

> <DATABASE_NAME>
NP-MRD

> <SMILES>
C[C@H]1O[C@]1(C)C1=CC(=O)C2=C(C)C=C3C(=O)C4=CC=C([C@@H]5C[C@](C)([C@@H](OC(C)=O)[C@H](C)O5)N(C)C)C(O)=C4C(=O)C3=C2O1

> <INCHI_IDENTIFIER>
InChI=1S/C33H35NO9/c1-14-11-20-26(30-24(14)21(36)12-23(42-30)33(6)16(3)43-33)29(39)25-19(27(20)37)10-9-18(28(25)38)22-13-32(5,34(7)8)31(15(2)40-22)41-17(4)35/h9-12,15-16,22,31,38H,13H2,1-8H3/t15-,16+,22-,31-,32+,33-/m0/s1

> <INCHI_KEY>
DLWNUUQBCVPEHS-DCJFBDDGSA-N

> <FORMULA>
C33H35NO9

> <MOLECULAR_WEIGHT>
589.641

> <EXACT_MASS>
589.231181711

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
63.43109178116166

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R,4R,6S)-4-(dimethylamino)-6-{2-[(2S,3R)-2,3-dimethyloxiran-2-yl]-11-hydroxy-5-methyl-4,7,12-trioxo-7,12-dihydro-4H-1-oxatetraphen-10-yl}-2,4-dimethyloxan-3-yl acetate

> <JCHEM_LOGP>
3.5612242948198793

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.966186142348938

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.038022755995414

> <JCHEM_PKA_STRONGEST_BASIC>
7.749496259229296

> <JCHEM_POLAR_SURFACE_AREA>
131.97000000000003

> <JCHEM_REFRACTIVITY>
158.26939999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3R,4R,6S)-4-(dimethylamino)-6-{2-[(2S,3R)-2,3-dimethyloxiran-2-yl]-11-hydroxy-5-methyl-4,7,12-trioxo-1-oxatetraphen-10-yl}-2,4-dimethyloxan-3-yl acetate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 07-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   07-SEP-22         0                                  
HETATM    1  C   UNK     0      15.448   4.844   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      14.944   6.300   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      15.952   7.464   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0      13.432   6.591   0.000  0.00  0.00           O+0
HETATM    5  C   UNK     0      12.424   5.427   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.928   3.971   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      14.440   3.680   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      11.919   2.807   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      10.407   3.098   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.399   1.934   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.903   0.479   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       8.895  -0.685   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       7.383  -0.394   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       6.879   1.061   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       7.887   2.225   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       7.383   3.680   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       5.366   1.352   0.000  0.00  0.00           C+0
HETATM   18  O   UNK     0       4.862   2.807   0.000  0.00  0.00           O+0
HETATM   19  C   UNK     0       4.358   0.188   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       4.862  -1.267   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       3.854  -2.431   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.342  -2.140   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       1.334  -3.304   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       1.838  -0.685   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.326  -0.394   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -0.683  -1.558   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0      -0.179   1.061   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       0.830   2.225   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       0.326   3.680   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       1.671   4.429   0.000  0.00  0.00           C+0
HETATM   31  O   UNK     0      -1.195   3.437   0.000  0.00  0.00           O+0
HETATM   32  C   UNK     0      -0.646   4.875   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -0.890   6.396   0.000  0.00  0.00           C+0
HETATM   34  O   UNK     0       2.342   1.934   0.000  0.00  0.00           O+0
HETATM   35  C   UNK     0       2.846   0.479   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.375  -1.558   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       6.879  -3.013   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       9.903   4.553   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0      10.911   5.718   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       9.783   6.766   0.000  0.00  0.00           C+0
HETATM   41  N   UNK     0      11.149   7.239   0.000  0.00  0.00           N+0
HETATM   42  C   UNK     0      12.586   7.794   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       9.951   8.206   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3    4                                                  
CONECT    3    2                                                            
CONECT    4    2    5                                                       
CONECT    5    4    6   39                                                  
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9                                                       
CONECT    9    8   10   38                                                  
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   36                                                  
CONECT   14   13   15   17                                                  
CONECT   15   14   10   16                                                  
CONECT   16   15                                                            
CONECT   17   14   18   19                                                  
CONECT   18   17                                                            
CONECT   19   17   20   35                                                  
CONECT   20   19   21   36                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25   35                                                  
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   28                                                       
CONECT   28   27   29   34                                                  
CONECT   29   28   30   31   32                                             
CONECT   30   29                                                            
CONECT   31   29   32                                                       
CONECT   32   31   29   33                                                  
CONECT   33   32                                                            
CONECT   34   28   35                                                       
CONECT   35   34   19   24                                                  
CONECT   36   20   13   37                                                  
CONECT   37   36                                                            
CONECT   38    9   39                                                       
CONECT   39   38    5   40   41                                             
CONECT   40   39                                                            
CONECT   41   39   42   43                                                  
CONECT   42   41                                                            
CONECT   43   41                                                            
MASTER        0    0    0    0    0    0    0    0   43    0   96    0
END

View in JSmol

Synonyms

Value	Source
(2S,3R,4R,6S)-4-(Dimethylamino)-6-{2-[(2S,3R)-2,3-dimethyloxiran-2-yl]-11-hydroxy-5-methyl-4,7,12-trioxo-7,12-dihydro-4H-1-oxatetraphen-10-yl}-2,4-dimethyloxan-3-yl acetic acid	Generator

Chemical Formula

C₃₃H₃₅NO₉

Average Mass

589.6410 Da

Monoisotopic Mass

589.23118 Da

IUPAC Name

(2S,3R,4R,6S)-4-(dimethylamino)-6-{2-[(2S,3R)-2,3-dimethyloxiran-2-yl]-11-hydroxy-5-methyl-4,7,12-trioxo-7,12-dihydro-4H-1-oxatetraphen-10-yl}-2,4-dimethyloxan-3-yl acetate

Traditional Name

(2S,3R,4R,6S)-4-(dimethylamino)-6-{2-[(2S,3R)-2,3-dimethyloxiran-2-yl]-11-hydroxy-5-methyl-4,7,12-trioxo-1-oxatetraphen-10-yl}-2,4-dimethyloxan-3-yl acetate

CAS Registry Number

Not Available

SMILES

C[C@H]1O[C@]1(C)C1=CC(=O)C2=C(C)C=C3C(=O)C4=CC=C([C@@H]5C[C@](C)([C@@H](OC(C)=O)[C@H](C)O5)N(C)C)C(O)=C4C(=O)C3=C2O1

InChI Identifier

InChI=1S/C33H35NO9/c1-14-11-20-26(30-24(14)21(36)12-23(42-30)33(6)16(3)43-33)29(39)25-19(27(20)37)10-9-18(28(25)38)22-13-32(5,34(7)8)31(15(2)40-22)41-17(4)35/h9-12,15-16,22,31,38H,13H2,1-8H3/t15-,16+,22-,31-,32+,33-/m0/s1

InChI Key

DLWNUUQBCVPEHS-DCJFBDDGSA-N

Experimental Spectra

Not Available

Predicted Spectra

Not Available

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
Naphthopyranone
Naphthopyran
Chromone
1-benzopyran
Benzopyran
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
Aralkylamine
Pyranone
Pyran
Oxane
Heteroaromatic compound
Vinylogous acid
Tertiary aliphatic amine
Tertiary amine
Ketone
Carboxylic acid ester
Amino acid or derivatives
Oxacycle
Organoheterocyclic compound
Monocarboxylic acid or derivatives
Ether
Oxirane
Dialkyl ether
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Carbonyl group
Amine
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	3.56	ChemAxon
pKa (Strongest Acidic)	7.04	ChemAxon
pKa (Strongest Basic)	7.75	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	9	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	131.97 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	158.27 m³·mol⁻¹	ChemAxon
Polarizability	63.43 Å³	ChemAxon
Number of Rings	6	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

162949029

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for (2s,3r,4r,6s)-4-(dimethylamino)-6-{2-[(2s,3r)-2,3-dimethyloxiran-2-yl]-11-hydroxy-5-methyl-4,7,12-trioxo-1-oxatetraphen-10-yl}-2,4-dimethyloxan-3-yl acetate (NP0250268)

MOL for NP0250268 ((2s,3r,4r,6s)-4-(dimethylamino)-6-{2-[(2s,3r)-2,3-dimethyloxiran-2-yl]-11-hydroxy-5-methyl-4,7,12-trioxo-1-oxatetraphen-10-yl}-2,4-dimethyloxan-3-yl acetate)

3D MOL for NP0250268 ((2s,3r,4r,6s)-4-(dimethylamino)-6-{2-[(2s,3r)-2,3-dimethyloxiran-2-yl]-11-hydroxy-5-methyl-4,7,12-trioxo-1-oxatetraphen-10-yl}-2,4-dimethyloxan-3-yl acetate)

3D SDF for NP0250268 ((2s,3r,4r,6s)-4-(dimethylamino)-6-{2-[(2s,3r)-2,3-dimethyloxiran-2-yl]-11-hydroxy-5-methyl-4,7,12-trioxo-1-oxatetraphen-10-yl}-2,4-dimethyloxan-3-yl acetate)

3D-SDF for NP0250268 ((2s,3r,4r,6s)-4-(dimethylamino)-6-{2-[(2s,3r)-2,3-dimethyloxiran-2-yl]-11-hydroxy-5-methyl-4,7,12-trioxo-1-oxatetraphen-10-yl}-2,4-dimethyloxan-3-yl acetate)

PDB for NP0250268 ((2s,3r,4r,6s)-4-(dimethylamino)-6-{2-[(2s,3r)-2,3-dimethyloxiran-2-yl]-11-hydroxy-5-methyl-4,7,12-trioxo-1-oxatetraphen-10-yl}-2,4-dimethyloxan-3-yl acetate)

3D PDB for NP0250268 ((2s,3r,4r,6s)-4-(dimethylamino)-6-{2-[(2s,3r)-2,3-dimethyloxiran-2-yl]-11-hydroxy-5-methyl-4,7,12-trioxo-1-oxatetraphen-10-yl}-2,4-dimethyloxan-3-yl acetate)

SMILES for NP0250268 ((2s,3r,4r,6s)-4-(dimethylamino)-6-{2-[(2s,3r)-2,3-dimethyloxiran-2-yl]-11-hydroxy-5-methyl-4,7,12-trioxo-1-oxatetraphen-10-yl}-2,4-dimethyloxan-3-yl acetate)

INCHI for NP0250268 ((2s,3r,4r,6s)-4-(dimethylamino)-6-{2-[(2s,3r)-2,3-dimethyloxiran-2-yl]-11-hydroxy-5-methyl-4,7,12-trioxo-1-oxatetraphen-10-yl}-2,4-dimethyloxan-3-yl acetate)

Structure for NP0250268 ((2s,3r,4r,6s)-4-(dimethylamino)-6-{2-[(2s,3r)-2,3-dimethyloxiran-2-yl]-11-hydroxy-5-methyl-4,7,12-trioxo-1-oxatetraphen-10-yl}-2,4-dimethyloxan-3-yl acetate)

3D Structure for NP0250268 ((2s,3r,4r,6s)-4-(dimethylamino)-6-{2-[(2s,3r)-2,3-dimethyloxiran-2-yl]-11-hydroxy-5-methyl-4,7,12-trioxo-1-oxatetraphen-10-yl}-2,4-dimethyloxan-3-yl acetate)