NP-MRD: Showing NP-Card for 1-hydroxy-7-(hydroxymethyl)-2,5-dimethoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}anthracene-9,10-dione (NP0244930)

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Record Information

Version

2.0

Created at

2022-09-07 05:49:55 UTC

Updated at

2022-09-07 05:49:55 UTC

NP-MRD ID

NP0244930

Secondary Accession Numbers

None

Natural Product Identification

Common Name

1-hydroxy-7-(hydroxymethyl)-2,5-dimethoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}anthracene-9,10-dione

Description

1-Hydroxy-7-(hydroxymethyl)-2,5-dimethoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dihydroanthracene-9,10-dione 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. 1-Hydroxy-7-(hydroxymethyl)-2,5-dimethoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dihydroanthracene-9,10-dione is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004251504202D          

 35 38  0  0  0  0            999 V2000
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    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   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    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
    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    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   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  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  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
  7 16  1  0  0  0  0
 16 17  1  0  0  0  0
  5 18  2  0  0  0  0
 18 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
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 25 26  2  0  0  0  0
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 33 34  2  0  0  0  0
  3 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  END

     RDKit          3D

 59 62  0  0  0  0  0  0  0  0999 V2000
   -1.2749    5.8236   -0.2263 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0318    5.3289   -0.1900 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4519    0.6947   -0.0686 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8427    0.8622   -0.0960 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.4300    0.3272   -1.2247 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6504   -1.0082   -1.2457 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0844   -1.2630   -1.7285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0073   -0.6676   -0.8892 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3311   -1.7764   -0.0180 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.1039   -2.9615   -0.0540 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6326   -1.1003    1.2707 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.7876   -1.6617    2.2558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4759    0.3754    1.1869 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6699    1.0702    1.3584 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8563    1.2495   -0.0491 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8960    2.1508   -0.0608 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6332    3.5160   -0.1077 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5942    4.4880   -0.1228 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2718    1.6702   -0.0238 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2587    2.4254   -0.0317 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5869    0.2308    0.0263 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8845   -0.2304    0.0614 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1421   -1.5968    0.1083 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5320   -2.1021    0.1462 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9707   -2.2953   -1.1668 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1072   -2.4989    0.1200 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8245   -2.0276    0.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7163   -2.8636    0.0933 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9545   -4.2578    0.1407 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5364   -0.6583    0.0374 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1684   -0.1720    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2397   -1.0045    0.0116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7392    5.5451   -1.1834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8625    5.3867    0.6163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2253    6.9266   -0.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6984    3.4000   -0.1572 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0590    1.9486   -0.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0107   -1.4390   -2.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3082   -2.3517   -1.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1583   -0.9087   -2.7846 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4086   -1.3315   -0.2431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2725   -2.1130   -0.0532 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5713   -3.7507    0.1976 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6709   -1.3483    1.6244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9503   -1.2485    3.1380 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8053    0.6994    2.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5243    1.9797    0.9768 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5514    4.4314   -0.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6805    0.4829    0.0518 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5950   -3.0477    0.7256 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1608   -1.3385    0.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3051   -3.2069   -1.3025 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2553   -3.5710    0.1559 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6570   -4.5390   -0.6790 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4359   -4.4752    1.1210 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0202   -4.8464    0.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  2  0
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 16  7  1  0
 19 18  1  0
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  1 38  1  0
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 11 44  1  0
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 32 59  1  0
 29 56  1  0
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 28 55  1  0
 25 52  1  0
 21 51  1  0
M  END


  Mrv1533004251504202D          

 35 38  0  0  0  0            999 V2000
    0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    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   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    3.5724   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.0013   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 34 35  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0244930

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=CC(OC2OC(CO)C(O)C(O)C2O)=C2C(=O)C3=C(OC)C=C(CO)C=C3C(=O)C2=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C23H24O12/c1-32-10-4-8(6-24)3-9-14(10)20(29)15-11(5-12(33-2)18(27)16(15)17(9)26)34-23-22(31)21(30)19(28)13(7-25)35-23/h3-5,13,19,21-25,27-28,30-31H,6-7H2,1-2H3

> <INCHI_KEY>
WAQWVBSSPJYVCL-UHFFFAOYSA-N

> <FORMULA>
C23H24O12

> <MOLECULAR_WEIGHT>
492.433

> <EXACT_MASS>
492.126776213

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
47.81934907811118

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-hydroxy-7-(hydroxymethyl)-2,5-dimethoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dihydroanthracene-9,10-dione

> <ALOGPS_LOGP>
-0.08

> <JCHEM_LOGP>
-0.3891849606666662

> <ALOGPS_LOGS>
-2.46

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.1989658159591

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.168982964359593

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9505063692391893

> <JCHEM_POLAR_SURFACE_AREA>
192.43999999999997

> <JCHEM_REFRACTIVITY>
116.99949999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.72e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1-hydroxy-7-(hydroxymethyl)-2,5-dimethoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}anthracene-9,10-dione

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 25-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   25-APR-15         0                                  
HETATM    1  C   UNK     0       1.334  -6.930   0.000  0.00  0.00           C+0
HETATM    2  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM    3  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    6  O   UNK     0       4.001  -0.770   0.000  0.00  0.00           O+0
HETATM    7  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       1.334  -0.770   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   11  O   UNK     0      -2.667  -0.000   0.000  0.00  0.00           O+0
HETATM   12  C   UNK     0       0.000   1.540   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       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0       1.334   3.850   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       4.001   2.310   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       6.668  -0.770   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       8.002  -3.080   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.336  -2.310   0.000  0.00  0.00           C+0
HETATM   23  O   UNK     0       9.336  -0.770   0.000  0.00  0.00           O+0
HETATM   24  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      13.337  -4.620   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0       6.668  -5.390   0.000  0.00  0.00           C+0
HETATM   32  O   UNK     0       6.668  -6.930   0.000  0.00  0.00           O+0
HETATM   33  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   35  O   UNK     0       4.001  -6.930   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   34                                                  
CONECT    4    3    5                                                       
CONECT    5    4    6   18                                                  
CONECT    6    5    7                                                       
CONECT    7    6    8   16                                                  
CONECT    8    7    9                                                       
CONECT    9    8   10   12                                                  
CONECT   10    9   11                                                       
CONECT   11   10                                                            
CONECT   12    9   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15   16                                                  
CONECT   15   14                                                            
CONECT   16   14    7   17                                                  
CONECT   17   16                                                            
CONECT   18    5   19   33                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   30                                                  
CONECT   22   21   23   25                                                  
CONECT   23   22   24                                                       
CONECT   24   23                                                            
CONECT   25   22   26                                                       
CONECT   26   25   27   29                                                  
CONECT   27   26   28                                                       
CONECT   28   27                                                            
CONECT   29   26   30                                                       
CONECT   30   29   21   31                                                  
CONECT   31   30   32   33                                                  
CONECT   32   31                                                            
CONECT   33   31   18   34                                                  
CONECT   34   33    3   35                                                  
CONECT   35   34                                                            
MASTER        0    0    0    0    0    0    0    0   35    0   76    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₂₄O₁₂

Average Mass

492.4330 Da

Monoisotopic Mass

492.12678 Da

IUPAC Name

1-hydroxy-7-(hydroxymethyl)-2,5-dimethoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-9,10-dihydroanthracene-9,10-dione

Traditional Name

1-hydroxy-7-(hydroxymethyl)-2,5-dimethoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}anthracene-9,10-dione

CAS Registry Number

Not Available

SMILES

COC1=CC(OC2OC(CO)C(O)C(O)C2O)=C2C(=O)C3=C(OC)C=C(CO)C=C3C(=O)C2=C1O

InChI Identifier

InChI=1S/C23H24O12/c1-32-10-4-8(6-24)3-9-14(10)20(29)15-11(5-12(33-2)18(27)16(15)17(9)26)34-23-22(31)21(30)19(28)13(7-25)35-23/h3-5,13,19,21-25,27-28,30-31H,6-7H2,1-2H3

InChI Key

WAQWVBSSPJYVCL-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 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
Phenolic glycoside
Hexose monosaccharide
Glycosyl compound
O-glycosyl compound
Anisole
Aryl ketone
Alkyl aryl ether
Monosaccharide
Oxane
Vinylogous acid
Ketone
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Acetal
Ether
Polyol
Organic oxygen compound
Organooxygen compound
Primary alcohol
Aromatic alcohol
Hydrocarbon derivative
Organic oxide
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	-0.08	ALOGPS
logP	-0.39	ChemAxon
logS	-2.5	ALOGPS
pKa (Strongest Acidic)	9.17	ChemAxon
pKa (Strongest Basic)	-3	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	12	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	192.44 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	117 m³·mol⁻¹	ChemAxon
Polarizability	47.82 Å³	ChemAxon
Number of Rings	4	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

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 1-hydroxy-7-(hydroxymethyl)-2,5-dimethoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}anthracene-9,10-dione (NP0244930)

MOL for NP0244930 (1-hydroxy-7-(hydroxymethyl)-2,5-dimethoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}anthracene-9,10-dione)

3D MOL for NP0244930 (1-hydroxy-7-(hydroxymethyl)-2,5-dimethoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}anthracene-9,10-dione)

3D SDF for NP0244930 (1-hydroxy-7-(hydroxymethyl)-2,5-dimethoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}anthracene-9,10-dione)

3D-SDF for NP0244930 (1-hydroxy-7-(hydroxymethyl)-2,5-dimethoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}anthracene-9,10-dione)

PDB for NP0244930 (1-hydroxy-7-(hydroxymethyl)-2,5-dimethoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}anthracene-9,10-dione)

3D PDB for NP0244930 (1-hydroxy-7-(hydroxymethyl)-2,5-dimethoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}anthracene-9,10-dione)

SMILES for NP0244930 (1-hydroxy-7-(hydroxymethyl)-2,5-dimethoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}anthracene-9,10-dione)

INCHI for NP0244930 (1-hydroxy-7-(hydroxymethyl)-2,5-dimethoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}anthracene-9,10-dione)

Structure for NP0244930 (1-hydroxy-7-(hydroxymethyl)-2,5-dimethoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}anthracene-9,10-dione)

3D Structure for NP0244930 (1-hydroxy-7-(hydroxymethyl)-2,5-dimethoxy-4-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}anthracene-9,10-dione)