NP-MRD: Showing NP-Card for Blanchaquinone (NP0005552)

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Record Information

Version

1.0

Created at

2020-12-09 02:46:16 UTC

Updated at

2021-07-15 16:52:20 UTC

NP-MRD ID

NP0005552

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Blanchaquinone

Provided By

NPAtlas

Description

Methyl 2-(4,5-dihydroxy-9,10-dioxo-3-pentanoyl-9,10-dihydroanthracen-2-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. Blanchaquinone is found in Streptomyces sp. It was first documented in 2004 (PMID: 15497950). Based on a literature review very few articles have been published on methyl 2-(4,5-dihydroxy-9,10-dioxo-3-pentanoyl-9,10-dihydroanthracen-2-yl)acetate.

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306242118213D          

 49 51  0  0  0  0            999 V2000
    4.8710    1.2822   -3.9566 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1802    0.1590   -3.2190 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7172    0.4323   -2.9721 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1684   -0.7854   -2.2246 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7708   -0.6977   -1.8783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0488   -1.0576   -2.8183 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1226   -0.2663   -0.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7318    0.2106    0.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1959    0.1432    0.6682 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6348   -1.1370    1.3163 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4057   -1.2439    2.5766 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2347   -2.1461    0.6796 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6693   -3.3480    1.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5211    0.1792    0.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0865   -0.2704   -0.6862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3278    0.6626    1.4566 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.7698    1.6050    3.5903 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.6370    1.1350    2.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1764    1.1654    2.6466 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0057   -1.0887   -2.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
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 23 46  1  0  0  0  0
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M  END

     RDKit          3D

 49 51  0  0  0  0  0  0  0  0999 V2000
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    4.1802    0.1590   -3.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END


  Mrv1652306242118213D          

 49 51  0  0  0  0            999 V2000
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    4.1802    0.1590   -3.2190 C   0  0  1  0  0  0  0  0  0  0  0  0
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 12 13  1  0  0  0  0
  8 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 17  7  1  0  0  0  0
 27 21  1  0  0  0  0
 28 15  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
  2 33  1  0  0  0  0
  2 34  1  0  0  0  0
  3 35  1  0  0  0  0
  3 36  1  0  0  0  0
  4 37  1  0  0  0  0
  4 38  1  0  0  0  0
  9 39  1  0  0  0  0
  9 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 44  1  0  0  0  0
 18 45  1  0  0  0  0
 23 46  1  0  0  0  0
 24 47  1  0  0  0  0
 25 48  1  0  0  0  0
 26 49  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0005552

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC1=C2C(=O)C3=C(O[H])C(C(=O)C([H])([H])C([H])([H])C([H])([H])C([H])([H])[H])=C(C([H])=C3C(=O)C2=C([H])C([H])=C1[H])C([H])([H])C(=O)OC([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C22H20O7/c1-3-4-7-14(23)17-11(10-16(25)29-2)9-13-19(21(17)27)22(28)18-12(20(13)26)6-5-8-15(18)24/h5-6,8-9,24,27H,3-4,7,10H2,1-2H3

> <INCHI_KEY>
AEDYCMURUGEFML-UHFFFAOYSA-N

> <FORMULA>
C22H20O7

> <MOLECULAR_WEIGHT>
396.395

> <EXACT_MASS>
396.120902984

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
41.39296896644084

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 2-(4,5-dihydroxy-9,10-dioxo-3-pentanoyl-9,10-dihydroanthracen-2-yl)acetate

> <ALOGPS_LOGP>
3.65

> <JCHEM_LOGP>
5.192538472333333

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.155236451221837

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.506560497475538

> <JCHEM_PKA_STRONGEST_BASIC>
-4.89748429182258

> <JCHEM_POLAR_SURFACE_AREA>
117.97000000000003

> <JCHEM_REFRACTIVITY>
105.42119999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
methyl (4,5-dihydroxy-9,10-dioxo-3-pentanoylanthracen-2-yl)acetate

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 49 51  0  0  0  0  0  0  0  0999 V2000
    4.8710    1.2822   -3.9566 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1802    0.1590   -3.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7172    0.4323   -2.9721 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1684   -0.7854   -2.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7708   -0.6977   -1.8783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0488   -1.0576   -2.8183 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1226   -0.2663   -0.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7318    0.2106    0.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1959    0.1432    0.6682 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6348   -1.1370    1.3163 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4057   -1.2439    2.5766 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2347   -2.1461    0.6796 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6693   -3.3480    1.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0014    0.6882    1.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3734    0.6644    1.5036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0458    0.1989    0.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3033   -0.2743   -0.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0723   -0.7202   -1.6860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5211    0.1792    0.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0865   -0.2704   -0.6862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3278    0.6626    1.4566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7110    0.6299    1.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4275    0.1722    0.2810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4090    1.1272    2.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7698    1.6050    3.5903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4022    1.6073    3.6261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6370    1.1350    2.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1764    1.1654    2.6466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5747    1.5957    3.6447 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2863    2.2149   -3.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8743    1.4274   -3.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0624    0.9717   -5.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2641   -0.7681   -3.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7240   -0.0215   -2.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6030    1.3191   -2.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1863    0.5902   -3.9312 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2115   -1.6042   -3.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8677   -1.1463   -1.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7350    0.4851   -0.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4528    0.9333    1.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1503   -3.0940    2.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3429   -3.8543    0.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7783   -4.0094    1.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5027    1.0663    2.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0057   -1.0887   -2.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1522   -0.1901   -0.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5060    1.1004    2.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3404    1.9851    4.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8547    1.9713    4.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
  8 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 16 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 17  7  1  0
 27 21  1  0
 28 15  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  9 39  1  0
  9 40  1  0
 13 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 18 45  1  0
 23 46  1  0
 24 47  1  0
 25 48  1  0
 26 49  1  0
M  END

HEADER    PROTEIN                                 24-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-JUN-21         0                                  
HETATM    1  C   UNK     0       4.871   1.282  -3.957  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.180   0.159  -3.219  0.00  0.00           C+0
HETATM    3  C   UNK     0       2.717   0.432  -2.972  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.168  -0.785  -2.225  0.00  0.00           C+0
HETATM    5  C   UNK     0       0.771  -0.698  -1.878  0.00  0.00           C+0
HETATM    6  O   UNK     0      -0.049  -1.058  -2.818  0.00  0.00           O+0
HETATM    7  C   UNK     0       0.123  -0.266  -0.654  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.732   0.211   0.462  0.00  0.00           C+0
HETATM    9  C   UNK     0       2.196   0.143   0.668  0.00  0.00           C+0
HETATM   10  C   UNK     0       2.635  -1.137   1.316  0.00  0.00           C+0
HETATM   11  O   UNK     0       2.406  -1.244   2.577  0.00  0.00           O+0
HETATM   12  O   UNK     0       3.235  -2.146   0.680  0.00  0.00           O+0
HETATM   13  C   UNK     0       3.669  -3.348   1.330  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.001   0.688   1.563  0.00  0.00           C+0
HETATM   15  C   UNK     0      -1.373   0.664   1.504  0.00  0.00           C+0
HETATM   16  C   UNK     0      -2.046   0.199   0.425  0.00  0.00           C+0
HETATM   17  C   UNK     0      -1.303  -0.274  -0.669  0.00  0.00           C+0
HETATM   18  O   UNK     0      -2.072  -0.720  -1.686  0.00  0.00           O+0
HETATM   19  C   UNK     0      -3.521   0.179   0.357  0.00  0.00           C+0
HETATM   20  O   UNK     0      -4.087  -0.270  -0.686  0.00  0.00           O+0
HETATM   21  C   UNK     0      -4.328   0.663   1.457  0.00  0.00           C+0
HETATM   22  C   UNK     0      -5.711   0.630   1.351  0.00  0.00           C+0
HETATM   23  O   UNK     0      -6.428   0.172   0.281  0.00  0.00           O+0
HETATM   24  C   UNK     0      -6.409   1.127   2.479  0.00  0.00           C+0
HETATM   25  C   UNK     0      -5.770   1.605   3.590  0.00  0.00           C+0
HETATM   26  C   UNK     0      -4.402   1.607   3.626  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.637   1.135   2.556  0.00  0.00           C+0
HETATM   28  C   UNK     0      -2.176   1.165   2.647  0.00  0.00           C+0
HETATM   29  O   UNK     0      -1.575   1.596   3.645  0.00  0.00           O+0
HETATM   30  H   UNK     0       4.286   2.215  -3.895  0.00  0.00           H+0
HETATM   31  H   UNK     0       5.874   1.427  -3.492  0.00  0.00           H+0
HETATM   32  H   UNK     0       5.062   0.972  -5.020  0.00  0.00           H+0
HETATM   33  H   UNK     0       4.264  -0.768  -3.853  0.00  0.00           H+0
HETATM   34  H   UNK     0       4.724  -0.022  -2.246  0.00  0.00           H+0
HETATM   35  H   UNK     0       2.603   1.319  -2.361  0.00  0.00           H+0
HETATM   36  H   UNK     0       2.186   0.590  -3.931  0.00  0.00           H+0
HETATM   37  H   UNK     0       2.212  -1.604  -3.071  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.868  -1.146  -1.516  0.00  0.00           H+0
HETATM   39  H   UNK     0       2.735   0.485  -0.178  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.453   0.933   1.473  0.00  0.00           H+0
HETATM   41  H   UNK     0       4.150  -3.094   2.286  0.00  0.00           H+0
HETATM   42  H   UNK     0       4.343  -3.854   0.611  0.00  0.00           H+0
HETATM   43  H   UNK     0       2.778  -4.009   1.477  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.503   1.066   2.435  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.006  -1.089  -2.520  0.00  0.00           H+0
HETATM   46  H   UNK     0      -6.152  -0.190  -0.563  0.00  0.00           H+0
HETATM   47  H   UNK     0      -7.506   1.100   2.402  0.00  0.00           H+0
HETATM   48  H   UNK     0      -6.340   1.985   4.451  0.00  0.00           H+0
HETATM   49  H   UNK     0      -3.855   1.971   4.483  0.00  0.00           H+0
CONECT    1    2   30   31   32                                             
CONECT    2    1    3   33   34                                             
CONECT    3    2    4   35   36                                             
CONECT    4    3    5   37   38                                             
CONECT    5    4    6    7                                                  
CONECT    6    5                                                            
CONECT    7    5    8   17                                                  
CONECT    8    7    9   14                                                  
CONECT    9    8   10   39   40                                             
CONECT   10    9   11   12                                                  
CONECT   11   10                                                            
CONECT   12   10   13                                                       
CONECT   13   12   41   42   43                                             
CONECT   14    8   15   44                                                  
CONECT   15   14   16   28                                                  
CONECT   16   15   17   19                                                  
CONECT   17   16   18    7                                                  
CONECT   18   17   45                                                       
CONECT   19   16   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   27                                                  
CONECT   22   21   23   24                                                  
CONECT   23   22   46                                                       
CONECT   24   22   25   47                                                  
CONECT   25   24   26   48                                                  
CONECT   26   25   27   49                                                  
CONECT   27   26   28   21                                                  
CONECT   28   27   29   15                                                  
CONECT   29   28                                                            
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    2                                                            
CONECT   34    2                                                            
CONECT   35    3                                                            
CONECT   36    3                                                            
CONECT   37    4                                                            
CONECT   38    4                                                            
CONECT   39    9                                                            
CONECT   40    9                                                            
CONECT   41   13                                                            
CONECT   42   13                                                            
CONECT   43   13                                                            
CONECT   44   14                                                            
CONECT   45   18                                                            
CONECT   46   23                                                            
CONECT   47   24                                                            
CONECT   48   25                                                            
CONECT   49   26                                                            
MASTER        0    0    0    0    0    0    0    0   49    0  102    0
END

RDKit          3D

49 51  0  0  0  0  0  0  0  0999 V2000
    4.8710    1.2822   -3.9566 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1802    0.1590   -3.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7172    0.4323   -2.9721 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1684   -0.7854   -2.2246 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7708   -0.6977   -1.8783 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0488   -1.0576   -2.8183 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1226   -0.2663   -0.6537 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7318    0.2106    0.4618 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1959    0.1432    0.6682 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6348   -1.1370    1.3163 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4057   -1.2439    2.5766 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2347   -2.1461    0.6796 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6693   -3.3480    1.3304 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0014    0.6882    1.5628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3734    0.6644    1.5036 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0458    0.1989    0.4246 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3033   -0.2743   -0.6686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0723   -0.7202   -1.6860 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5211    0.1792    0.3565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0865   -0.2704   -0.6862 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3278    0.6626    1.4566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7110    0.6299    1.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4275    0.1722    0.2810 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4090    1.1272    2.4793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7698    1.6050    3.5903 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4022    1.6073    3.6261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6370    1.1350    2.5562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1764    1.1654    2.6466 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5747    1.5957    3.6447 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2863    2.2149   -3.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8743    1.4274   -3.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0624    0.9717   -5.0202 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2641   -0.7681   -3.8532 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7240   -0.0215   -2.2460 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6030    1.3191   -2.3605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1863    0.5902   -3.9312 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2115   -1.6042   -3.0714 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8677   -1.1463   -1.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7350    0.4851   -0.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4528    0.9333    1.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1503   -3.0940    2.2861 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3429   -3.8543    0.6109 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7783   -4.0094    1.4774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5027    1.0663    2.4353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0057   -1.0887   -2.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1522   -0.1901   -0.5625 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5060    1.1004    2.4016 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3404    1.9851    4.4508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8547    1.9713    4.4833 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
 10 12  1  0
 12 13  1  0
  8 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 16 19  1  0
 19 20  2  0
 19 21  1  0
 21 22  2  0
 22 23  1  0
 22 24  1  0
 24 25  2  0
 25 26  1  0
 26 27  2  0
 27 28  1  0
 28 29  2  0
 17  7  1  0
 27 21  1  0
 28 15  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  2 33  1  0
  2 34  1  0
  3 35  1  0
  3 36  1  0
  4 37  1  0
  4 38  1  0
  9 39  1  0
  9 40  1  0
 13 41  1  0
 13 42  1  0
 13 43  1  0
 14 44  1  0
 18 45  1  0
 23 46  1  0
 24 47  1  0
 25 48  1  0
 26 49  1  0
M  END

View in JSmol View NMR Assignments

Synonyms

Value	Source
Methyl 2-(4,5-dihydroxy-9,10-dioxo-3-pentanoyl-9,10-dihydroanthracen-2-yl)acetic acid	Generator

Chemical Formula

C₂₂H₂₀O₇

Average Mass

396.3950 Da

Monoisotopic Mass

396.12090 Da

IUPAC Name

methyl 2-(4,5-dihydroxy-9,10-dioxo-3-pentanoyl-9,10-dihydroanthracen-2-yl)acetate

Traditional Name

methyl (4,5-dihydroxy-9,10-dioxo-3-pentanoylanthracen-2-yl)acetate

CAS Registry Number

Not Available

SMILES

CCCCC(=O)C1=C(CC(=O)OC)C=C2C(=O)C3=C(C(O)=CC=C3)C(=O)C2=C1O

InChI Identifier

InChI=1S/C22H20O7/c1-3-4-7-14(23)17-11(10-16(25)29-2)9-13-19(21(17)27)22(28)18-12(20(13)26)6-5-8-15(18)24/h5-6,8-9,24,27H,3-4,7,10H2,1-2H3

InChI Key

AEDYCMURUGEFML-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, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, D₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, 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 sp.	NPAtlas	15497950

Species Where Detected

Species Name	Source	Reference
Streptomyces sp. MST77755	KNApSAcK Database	22123792

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

9,10-anthraquinone
Anthraquinone
Butyrophenone
Aryl alkyl ketone
Aryl ketone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Phenol
Vinylogous acid
Methyl ester
Carboxylic acid ester
Ketone
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Organic oxygen compound
Carbonyl group
Hydrocarbon derivative
Organooxygen compound
Organic oxide
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	3.65	ALOGPS
logP	5.19	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	7.51	ChemAxon
pKa (Strongest Basic)	-4.9	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	117.97 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	105.42 m³·mol⁻¹	ChemAxon
Polarizability	41.39 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

NPAtlas ID

NPA010632

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

C00043317

Chemspider ID

9340474

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

11165377

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Clark B, Capon RJ, Stewart M, Lacey E, Tennant S, Gill JH: Blanchaquinone: a new anthraquinone from an Australian Streptomyces sp. J Nat Prod. 2004 Oct;67(10):1729-31. doi: 10.1021/np049826v. [PubMed:15497950 ]

Showing NP-Card for Blanchaquinone (NP0005552)

MOL for NP0005552 (Blanchaquinone)

3D MOL for NP0005552 (Blanchaquinone)

3D SDF for NP0005552 (Blanchaquinone)

3D-SDF for NP0005552 (Blanchaquinone)

PDB for NP0005552 (Blanchaquinone)

3D PDB for NP0005552 (Blanchaquinone)

SMILES for NP0005552 (Blanchaquinone)

INCHI for NP0005552 (Blanchaquinone)

Structure for NP0005552 (Blanchaquinone)

3D Structure for NP0005552 (Blanchaquinone)