NP-MRD: Showing NP-Card for Diospyrin (NP0051607)

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Record Information

Version

2.0

Created at

2022-04-27 22:54:33 UTC

Updated at

2022-04-27 22:54:33 UTC

NP-MRD ID

NP0051607

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Diospyrin

Description

Diospyrin belongs to the class of organic compounds known as naphthoquinones. Naphthoquinones are compounds containing a naphthohydroquinone moiety, which consists of a benzene ring linearly fused to a bezene-1,4-dione (quinone). Diospyrin is found in Diospyros abyssinica , Diospyros batocana, Diospyros chamaethamnus, Diospyros chloroxylon , Diospyros cinnabarina, Diospyros ebenum, Diospyros fragrans, Diospyros gracilescens, Diospyros kaki , Diospyros kamerunensis, Diospyros longiflora, Diospyros mannii, Diospyros mespiliformis, Diospyros montana , Diospyros obliquifolia, Diospyros piscatoria, Diospyros spinescens, Diospyros spp., Diospyros sylvatica, Diospyros virginiana , Dioxspyros assimilis, Euclea natalensis, Euclea pseudebenus and Euclea spp.. Diospyrin is an extremely weak basic (essentially neutral) compound (based on its pKa).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1533004161503102D          

 28 31  0  0  0  0            999 V2000
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    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 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
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    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
    0.0000    0.0000    0.0000 C   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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   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
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  2  0  0  0  0
  2 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 19 26  1  0  0  0  0
 26 27  2  0  0  0  0
 15 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END

     RDKit          3D

 42 45  0  0  0  0  0  0  0  0999 V2000
   -5.6822    1.8962   -1.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7579    0.9157   -0.6030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2546   -0.1396    0.0954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3653   -1.0535    0.7091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8899   -2.1039    1.4041 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0041   -0.8970    0.6141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5350    0.2025   -0.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3971    1.0971   -0.7145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0760    0.3611   -0.2108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7343    1.3867   -0.9015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1107   -0.5420    0.3983 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3181   -0.4002    0.1596 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0974   -1.5094   -0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6387   -2.9012   -0.1791 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4776   -1.3165   -0.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0637   -0.0747   -0.0214 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2671    1.0373    0.1451 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8835    0.8776    0.2378 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1035    1.9670    0.4097 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9366    2.3164    0.2137 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2359    3.3767    0.3677 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3974    2.4504    0.1131 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1390    1.3745   -0.0457 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5089    0.0698   -0.1198 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1937   -0.9704   -0.2708 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5767   -1.5677    1.0792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0129   -1.7685    1.2015 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4063   -2.7679    1.8632 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4377    2.9425   -0.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6656    1.7563   -2.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7120    1.7113   -0.8941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3121   -0.3275    0.2133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4771   -2.8213    1.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9727    1.9369   -1.2701 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2552   -3.4206   -0.9793 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8397   -3.4738    0.7345 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6076   -3.0347   -0.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1307   -2.1708   -0.2238 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1319    2.9039    0.4992 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8255    3.4481    0.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2129    1.4819   -0.1188 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1155   -2.2487    1.5918 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  4  6  2  0
  6 27  1  0
 27 28  2  0
 27 26  1  0
 26 11  2  0
 11  9  1  0
  9 10  2  0
  9  7  1  0
  7  8  2  0
 11 12  1  0
 12 13  2  0
 13 14  1  0
 13 15  1  0
 15 16  2  0
 16 24  1  0
 24 25  2  0
 24 23  1  0
 23 22  2  0
 22 20  1  0
 20 21  2  0
 20 17  1  0
 17 18  2  0
 18 19  1  0
  8  2  1  0
 18 12  1  0
  7  6  1  0
 17 16  1  0
  1 29  1  0
  1 30  1  0
  1 31  1  0
  3 32  1  0
  5 33  1  0
 26 42  1  0
  8 34  1  0
 14 35  1  0
 14 36  1  0
 14 37  1  0
 15 38  1  0
 23 41  1  0
 22 40  1  0
 19 39  1  0
M  END


  Mrv1533004161503102D          

 28 31  0  0  0  0            999 V2000
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    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 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
    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    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
    0.0000    0.0000    0.0000 C   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
    2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   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
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 O   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
  6 13  1  0  0  0  0
 13 14  2  0  0  0  0
  2 14  1  0  0  0  0
 10 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 19 26  1  0  0  0  0
 26 27  2  0  0  0  0
 15 27  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0051607

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=CC(O)=C2C(=O)C=C(C(=O)C2=C1)C1=C(C)C=C2C(=O)C=CC(=O)C2=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C22H14O6/c1-9-5-12-19(16(25)6-9)17(26)8-13(21(12)27)18-10(2)7-11-14(23)3-4-15(24)20(11)22(18)28/h3-8,25,28H,1-2H3

> <INCHI_KEY>
WRFTYMHHWSAKSK-UHFFFAOYSA-N

> <FORMULA>
C22H14O6

> <MOLECULAR_WEIGHT>
374.348

> <EXACT_MASS>
374.079038171

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
37.83566130697328

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-hydroxy-2-(1-hydroxy-3-methyl-5,8-dioxo-5,8-dihydronaphthalen-2-yl)-7-methyl-1,4-dihydronaphthalene-1,4-dione

> <ALOGPS_LOGP>
3.62

> <JCHEM_LOGP>
4.403190016

> <ALOGPS_LOGS>
-4.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
8.052880887170666

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.223909774688348

> <JCHEM_PKA_STRONGEST_BASIC>
-6.041418531554522

> <JCHEM_POLAR_SURFACE_AREA>
108.74

> <JCHEM_REFRACTIVITY>
104.80469999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
euclein

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 16-APR-15   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   16-APR-15         0                                  
HETATM    1  C   UNK     0      -2.667  -9.240   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -2.667  -7.700   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -4.001  -6.930   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -5.335  -4.620   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -4.001  -2.310   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       0.000   0.000   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   21  O   UNK     0       5.335   1.540   0.000  0.00  0.00           O+0
HETATM   22  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       6.668  -2.310   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM   25  O   UNK     0       5.335  -4.620   0.000  0.00  0.00           O+0
HETATM   26  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       2.667  -4.620   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3   14                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7   13                                                  
CONECT    7    6    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12   13                                                  
CONECT   12   11                                                            
CONECT   13   11    6   14                                                  
CONECT   14   13    2                                                       
CONECT   15   10   16   27                                                  
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19                                                       
CONECT   19   18   20   26                                                  
CONECT   20   19   21   22                                                  
CONECT   21   20                                                            
CONECT   22   20   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   19   27                                                  
CONECT   27   26   15   28                                                  
CONECT   28   27                                                            
MASTER        0    0    0    0    0    0    0    0   28    0   62    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₁₄O₆

Average Mass

374.3480 Da

Monoisotopic Mass

374.07904 Da

IUPAC Name

5-hydroxy-2-(1-hydroxy-3-methyl-5,8-dioxo-5,8-dihydronaphthalen-2-yl)-7-methyl-1,4-dihydronaphthalene-1,4-dione

Traditional Name

euclein

CAS Registry Number

Not Available

SMILES

CC1=CC(O)=C2C(=O)C=C(C(=O)C2=C1)C1=C(C)C=C2C(=O)C=CC(=O)C2=C1O

InChI Identifier

InChI=1S/C22H14O6/c1-9-5-12-19(16(25)6-9)17(26)8-13(21(12)27)18-10(2)7-11-14(23)3-4-15(24)20(11)22(18)28/h3-8,25,28H,1-2H3

InChI Key

WRFTYMHHWSAKSK-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
Diospyros abyssinica	Plant	KNApSAcK
Diospyros batocana	LOTUS Database	35616633
Diospyros chamaethamnus	Plant	KNApSAcK
Diospyros chloroxylon	Plant	KNApSAcK
Diospyros cinnabarina	Plant	KNApSAcK
Diospyros ebenum	LOTUS Database	35616633
Diospyros fragrans	Plant	KNApSAcK
Diospyros gracilescens	Plant	KNApSAcK
Diospyros kaki	Plant	KNApSAcK
Diospyros kamerunensis	Plant	KNApSAcK
Diospyros longiflora	Plant	KNApSAcK
Diospyros mannii	Plant	KNApSAcK
Diospyros mespiliformis	LOTUS Database	35616633
Diospyros montana	Plant	KNApSAcK
Diospyros obliquifolia	Plant	KNApSAcK
Diospyros piscatoria	LOTUS Database	35616633
Diospyros spinescens	Plant	KNApSAcK
Diospyros spp.	Plant	KNApSAcK
Diospyros sylvatica	Plant	KNApSAcK
Diospyros virginiana	Plant	KNApSAcK
Dioxspyros assimilis	-	KNApSAcK
Euclea natalensis	LOTUS Database	35616633
Euclea pseudebenus	LOTUS Database	35616633
Euclea spp.	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as naphthoquinones. Naphthoquinones are compounds containing a naphthohydroquinone moiety, which consists of a benzene ring linearly fused to a bezene-1,4-dione (quinone).

Kingdom

Super Class

Class

Sub Class

Direct Parent

Alternative Parents

Substituents

Naphthoquinone
Aryl ketone
Quinone
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Vinylogous acid
Ketone
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

naphthoquinone (CHEBI:4633 )
Flavans, Flavanols and Leucoanthocyanidins (C10332 )

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	3.62	ALOGPS
logP	4.4	ChemAxon
logS	-4.5	ALOGPS
pKa (Strongest Acidic)	7.22	ChemAxon
pKa (Strongest Basic)	-6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	108.74 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	104.8 m³·mol⁻¹	ChemAxon
Polarizability	37.84 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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

C00002816

Chemspider ID

Not Available

KEGG Compound ID

C10332

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

308140

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Not Available

Showing NP-Card for Diospyrin (NP0051607)

MOL for NP0051607 (Diospyrin)

3D MOL for NP0051607 (Diospyrin)

3D SDF for NP0051607 (Diospyrin)

3D-SDF for NP0051607 (Diospyrin)

PDB for NP0051607 (Diospyrin)

3D PDB for NP0051607 (Diospyrin)

SMILES for NP0051607 (Diospyrin)

INCHI for NP0051607 (Diospyrin)

Structure for NP0051607 (Diospyrin)

3D Structure for NP0051607 (Diospyrin)