NP-MRD: Showing NP-Card for 1,11-dihydroxy-8-{[4-hydroxy-5-({5-hydroxy-4-[(5-hydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-3-methyltetraphene-7,12-dione (NP0223904)

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Record Information

Version

2.0

Created at

2022-09-06 02:07:41 UTC

Updated at

2022-09-06 02:07:41 UTC

NP-MRD ID

NP0223904

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1,11-dihydroxy-8-{[4-hydroxy-5-({5-hydroxy-4-[(5-hydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-3-methyltetraphene-7,12-dione

Description

1,11-Dihydroxy-8-{[4-hydroxy-5-({5-hydroxy-4-[(5-hydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-3-methyl-7,12-dihydrotetraphene-7,12-dione belongs to the class of organic compounds known as angucyclines. These are polyketides with a structure based on then benz[a]anthracene skeleton, with the particularity that the central ring of the anthracene moiety is a para-quinone. 1,11-dihydroxy-8-{[4-hydroxy-5-({5-hydroxy-4-[(5-hydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-3-methyltetraphene-7,12-dione is found in Streptomyces cyanogenus. 1,11-Dihydroxy-8-{[4-hydroxy-5-({5-hydroxy-4-[(5-hydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-3-methyl-7,12-dihydrotetraphene-7,12-dione is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004171507012D          

 50 56  0  0  0  0            999 V2000
   -4.8947   -0.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0846   -0.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5445   -0.0454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7343   -0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4643   -0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0044   -1.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8145   -1.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3546   -2.0723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1942    0.4223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3841    0.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.0339    0.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3163    1.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3039   -0.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1141   -0.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6542   -1.1368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
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 12 46  1  0  0  0  0
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 47 49  1  0  0  0  0
 10 49  1  0  0  0  0
 49 50  1  0  0  0  0
M  END

     RDKit          3D

 92 98  0  0  0  0  0  0  0  0999 V2000
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 24 65  1  1
 22 64  1  1
 41 86  1  6
 42 87  1  0
 42 88  1  0
 42 89  1  0
 18 59  1  1
 19 60  1  0
 19 61  1  0
 20 62  1  1
 21 63  1  0
 44 90  1  0
 45 91  1  0
 47 92  1  0
  9 56  1  0
 10 57  1  0
 12 58  1  0
  1 51  1  0
  1 52  1  0
  1 53  1  0
  3 54  1  0
  5 55  1  0
 38 82  1  1
 39 83  1  0
 39 84  1  0
 39 85  1  0
 36 80  1  6
 37 81  1  0
M  END


  Mrv1533004171507012D          

 50 56  0  0  0  0            999 V2000
   -4.8947   -0.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0846   -0.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5445   -0.0454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7343   -0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4643   -0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0044   -1.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8145   -1.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3546   -2.0723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1942    0.4223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3841    0.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8440    0.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0339    0.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5062    1.3577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3163    1.2018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8564    1.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5864    2.6050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6666    1.6696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9366    0.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7467    0.7341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0168   -0.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4767   -0.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7467   -1.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5569   -1.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269   -2.3841    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0970   -0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9071   -1.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1771   -1.9164    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4472   -0.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1771    0.2664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7172    0.8900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5274    0.7341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7974   -0.0454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6075   -0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8776   -0.9809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6877   -1.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3375   -1.6046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5274   -1.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9873   -2.0723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2573   -0.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3670    0.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0970    1.2018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269   -0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3965    0.2664    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5864    0.4223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0463   -0.2014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2362   -0.0454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3039   -0.6691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0339   -1.4486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1141   -0.5132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6542   -1.1368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  4  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 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  2  0  0  0  0
 23 24  1  0  0  0  0
 23 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 34 36  1  0  0  0  0
 36 37  2  0  0  0  0
 37 38  1  0  0  0  0
 37 39  1  0  0  0  0
 28 39  2  0  0  0  0
 32 39  1  0  0  0  0
 29 40  1  0  0  0  0
 40 41  2  0  0  0  0
 40 42  1  0  0  0  0
 20 42  1  0  0  0  0
 25 42  2  0  0  0  0
 18 43  1  0  0  0  0
 43 44  1  0  0  0  0
 14 44  1  0  0  0  0
 44 45  1  0  0  0  0
 12 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
 10 49  1  0  0  0  0
 49 50  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0223904

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1OC(CCC1O)OC1CC(OC2C(C)OC(CC2O)OC2=CC=C(O)C3=C2C(=O)C2=CC=C4C=C(C)C=C(O)C4=C2C3=O)OC(C)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C37H42O13/c1-15-11-19-5-6-20-31(30(19)23(40)12-15)36(44)32-22(39)7-9-25(33(32)35(20)43)48-28-13-24(41)37(18(4)47-28)50-29-14-26(34(42)17(3)46-29)49-27-10-8-21(38)16(2)45-27/h5-7,9,11-12,16-18,21,24,26-29,34,37-42H,8,10,13-14H2,1-4H3

> <INCHI_KEY>
RUJFLJSRGGUINW-UHFFFAOYSA-N

> <FORMULA>
C37H42O13

> <MOLECULAR_WEIGHT>
694.73

> <EXACT_MASS>
694.262541412

> <JCHEM_ACCEPTOR_COUNT>
13

> <JCHEM_ATOM_COUNT>
92

> <JCHEM_AVERAGE_POLARIZABILITY>
72.27507829476599

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,11-dihydroxy-8-{[4-hydroxy-5-({5-hydroxy-4-[(5-hydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-3-methyl-7,12-dihydrotetraphene-7,12-dione

> <ALOGPS_LOGP>
2.65

> <JCHEM_LOGP>
4.902465725

> <ALOGPS_LOGS>
-3.76

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.040160167124997

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.409646098743133

> <JCHEM_PKA_STRONGEST_BASIC>
-3.1508467822767194

> <JCHEM_POLAR_SURFACE_AREA>
190.66999999999996

> <JCHEM_REFRACTIVITY>
175.59900000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.21e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,11-dihydroxy-8-{[4-hydroxy-5-({5-hydroxy-4-[(5-hydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-3-methyltetraphene-7,12-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 17-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   17-APR-15         0                                  
HETATM    1  C   UNK     0      -9.137  -0.958   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -7.625  -1.249   0.000  0.00  0.00           C+0
HETATM    3  O   UNK     0      -6.616  -0.085   0.000  0.00  0.00           O+0
HETATM    4  C   UNK     0      -5.104  -0.376   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -4.600  -1.831   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      -5.608  -2.995   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -7.120  -2.704   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -8.129  -3.868   0.000  0.00  0.00           O+0
HETATM    9  O   UNK     0      -4.096   0.788   0.000  0.00  0.00           O+0
HETATM   10  C   UNK     0      -2.584   0.497   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.576   1.661   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -0.063   1.370   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0       0.945   2.534   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0       2.457   2.243   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       3.465   3.408   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       2.961   4.863   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.978   3.117   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.482   1.661   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       6.994   1.370   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       7.498  -0.085   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       6.490  -1.249   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       6.994  -2.704   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       8.506  -2.995   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       9.010  -4.450   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       9.514  -1.831   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      11.027  -2.122   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      11.531  -3.577   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0      12.035  -0.958   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      11.531   0.497   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      12.539   1.661   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      14.051   1.370   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      14.555  -0.085   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      16.067  -0.376   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0      16.571  -1.831   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0      18.084  -2.122   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      15.563  -2.995   0.000  0.00  0.00           C+0
HETATM   37  C   UNK     0      14.051  -2.704   0.000  0.00  0.00           C+0
HETATM   38  O   UNK     0      13.043  -3.868   0.000  0.00  0.00           O+0
HETATM   39  C   UNK     0      13.547  -1.249   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.018   0.788   0.000  0.00  0.00           C+0
HETATM   41  O   UNK     0       9.514   2.243   0.000  0.00  0.00           O+0
HETATM   42  C   UNK     0       9.010  -0.376   0.000  0.00  0.00           C+0
HETATM   43  O   UNK     0       4.473   0.497   0.000  0.00  0.00           O+0
HETATM   44  C   UNK     0       2.961   0.788   0.000  0.00  0.00           C+0
HETATM   45  C   UNK     0       1.953  -0.376   0.000  0.00  0.00           C+0
HETATM   46  O   UNK     0       0.441  -0.085   0.000  0.00  0.00           O+0
HETATM   47  C   UNK     0      -0.567  -1.249   0.000  0.00  0.00           C+0
HETATM   48  C   UNK     0      -0.063  -2.704   0.000  0.00  0.00           C+0
HETATM   49  C   UNK     0      -2.080  -0.958   0.000  0.00  0.00           C+0
HETATM   50  O   UNK     0      -3.088  -2.122   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    7                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    9                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    2    8                                                  
CONECT    8    7                                                            
CONECT    9    4   10                                                       
CONECT   10    9   11   49                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13   46                                                  
CONECT   13   12   14                                                       
CONECT   14   13   15   44                                                  
CONECT   15   14   16   17                                                  
CONECT   16   15                                                            
CONECT   17   15   18                                                       
CONECT   18   17   19   43                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   42                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   25                                                  
CONECT   24   23                                                            
CONECT   25   23   26   42                                                  
CONECT   26   25   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29   39                                                  
CONECT   29   28   30   40                                                  
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33   39                                                  
CONECT   33   32   34                                                       
CONECT   34   33   35   36                                                  
CONECT   35   34                                                            
CONECT   36   34   37                                                       
CONECT   37   36   38   39                                                  
CONECT   38   37                                                            
CONECT   39   37   28   32                                                  
CONECT   40   29   41   42                                                  
CONECT   41   40                                                            
CONECT   42   40   20   25                                                  
CONECT   43   18   44                                                       
CONECT   44   43   14   45                                                  
CONECT   45   44                                                            
CONECT   46   12   47                                                       
CONECT   47   46   48   49                                                  
CONECT   48   47                                                            
CONECT   49   47   10   50                                                  
CONECT   50   49                                                            
MASTER        0    0    0    0    0    0    0    0   50    0  112    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₃₇H₄₂O₁₃

Average Mass

694.7300 Da

Monoisotopic Mass

694.26254 Da

IUPAC Name

1,11-dihydroxy-8-{[4-hydroxy-5-({5-hydroxy-4-[(5-hydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-3-methyl-7,12-dihydrotetraphene-7,12-dione

Traditional Name

1,11-dihydroxy-8-{[4-hydroxy-5-({5-hydroxy-4-[(5-hydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-3-methyltetraphene-7,12-dione

CAS Registry Number

Not Available

SMILES

CC1OC(CCC1O)OC1CC(OC2C(C)OC(CC2O)OC2=CC=C(O)C3=C2C(=O)C2=CC=C4C=C(C)C=C(O)C4=C2C3=O)OC(C)C1O

InChI Identifier

InChI=1S/C37H42O13/c1-15-11-19-5-6-20-31(30(19)23(40)12-15)36(44)32-22(39)7-9-25(33(32)35(20)43)48-28-13-24(41)37(18(4)47-28)50-29-14-26(34(42)17(3)46-29)49-27-10-8-21(38)16(2)45-27/h5-7,9,11-12,16-18,21,24,26-29,34,37-42H,8,10,13-14H2,1-4H3

InChI Key

RUJFLJSRGGUINW-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 cyanogenus	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as angucyclines. These are polyketides with a structure based on then benz[a]anthracene skeleton, with the particularity that the central ring of the anthracene moiety is a para-quinone.

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Angucyclines

Sub Class

Not Available

Direct Parent

Angucyclines

Alternative Parents

Substituents

Angucycline core
9,10-anthraquinone
Anthraquinone
Phenanthrol
Anthracene
Phenanthrene
Disaccharide
Glycosyl compound
1-naphthol
O-glycosyl compound
Aryl ketone
1-hydroxy-2-unsubstituted benzenoid
1-hydroxy-4-unsubstituted benzenoid
Benzenoid
Oxane
Vinylogous acid
Ketone
Secondary alcohol
Acetal
Organoheterocyclic compound
Oxacycle
Organooxygen compound
Hydrocarbon derivative
Aldehyde
Alcohol
Organic oxygen compound
Organic oxide
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	2.65	ALOGPS
logP	4.9	ChemAxon
logS	-3.8	ALOGPS
pKa (Strongest Acidic)	8.41	ChemAxon
pKa (Strongest Basic)	-3.2	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	13	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	190.67 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	175.6 m³·mol⁻¹	ChemAxon
Polarizability	72.28 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	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

75597903

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1,11-dihydroxy-8-{[4-hydroxy-5-({5-hydroxy-4-[(5-hydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-3-methyltetraphene-7,12-dione (NP0223904)

MOL for NP0223904 (1,11-dihydroxy-8-{[4-hydroxy-5-({5-hydroxy-4-[(5-hydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-3-methyltetraphene-7,12-dione)

3D MOL for NP0223904 (1,11-dihydroxy-8-{[4-hydroxy-5-({5-hydroxy-4-[(5-hydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-3-methyltetraphene-7,12-dione)

3D SDF for NP0223904 (1,11-dihydroxy-8-{[4-hydroxy-5-({5-hydroxy-4-[(5-hydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-3-methyltetraphene-7,12-dione)

3D-SDF for NP0223904 (1,11-dihydroxy-8-{[4-hydroxy-5-({5-hydroxy-4-[(5-hydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-3-methyltetraphene-7,12-dione)

PDB for NP0223904 (1,11-dihydroxy-8-{[4-hydroxy-5-({5-hydroxy-4-[(5-hydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-3-methyltetraphene-7,12-dione)

3D PDB for NP0223904 (1,11-dihydroxy-8-{[4-hydroxy-5-({5-hydroxy-4-[(5-hydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-3-methyltetraphene-7,12-dione)

SMILES for NP0223904 (1,11-dihydroxy-8-{[4-hydroxy-5-({5-hydroxy-4-[(5-hydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-3-methyltetraphene-7,12-dione)

INCHI for NP0223904 (1,11-dihydroxy-8-{[4-hydroxy-5-({5-hydroxy-4-[(5-hydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-3-methyltetraphene-7,12-dione)

Structure for NP0223904 (1,11-dihydroxy-8-{[4-hydroxy-5-({5-hydroxy-4-[(5-hydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-3-methyltetraphene-7,12-dione)

3D Structure for NP0223904 (1,11-dihydroxy-8-{[4-hydroxy-5-({5-hydroxy-4-[(5-hydroxy-6-methyloxan-2-yl)oxy]-6-methyloxan-2-yl}oxy)-6-methyloxan-2-yl]oxy}-3-methyltetraphene-7,12-dione)