NP-MRD: Showing NP-Card for p-Hydroxymethoxybenzobijuglone (NP0083170)

Jump To Section:

Identification Spectra BioTaxonomy ChemoTaxonomy Physical properties Links References XML

Record Information

Version

1.0

Created at

2022-04-29 04:12:38 UTC

Updated at

2022-04-29 04:12:38 UTC

NP-MRD ID

NP0083170

Secondary Accession Numbers

None

Natural Product Identification

Common Name

p-Hydroxymethoxybenzobijuglone

Description

1,11,13-Trihydroxy-6-methoxy-5,7,12,14-tetrahydropentacene-5,7,12,14-tetrone belongs to the class of organic compounds known as pentacenequinones. Pentacenequinones are compounds containing a pentacenequinone moiety, which consists of five linearly fused benzene ring, with at least one bearing two ketones. p-Hydroxymethoxybenzobijuglone is found in Juglans mandshurica. It was first documented in 2014 (PMID: 25309294). Based on a literature review a significant number of articles have been published on 1,11,13-trihydroxy-6-methoxy-5,7,12,14-tetrahydropentacene-5,7,12,14-tetrone (PMID: 35501128) (PMID: 35501127) (PMID: 35501126) (PMID: 35501125).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652304292206122D          

 31 35  0  0  0  0            999 V2000
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   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    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    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    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    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
    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 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    2.0625    0.0000 O   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
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    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
    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
    2.1434   -1.2375    0.0000 O   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
    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 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
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
 10 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  9 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 14 23  1  0  0  0  0
 23 24  2  0  0  0  0
 22 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
 21 28  2  0  0  0  0
 25 29  1  0  0  0  0
 13 30  1  0  0  0  0
  3 31  1  0  0  0  0
M  END

     RDKit          3D

 43 47  0  0  0  0  0  0  0  0999 V2000
   -0.0171    3.5868    0.4285 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0570    2.4004    1.2007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0537    1.1203    0.6286 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1768    0.5505    0.3796 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3687    1.2050    0.6938 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3223    2.3427    1.2120 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5951    0.6264    0.4481 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7736    1.3041    0.7718 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0049    0.7410    0.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0459   -0.5026   -0.0310 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8616   -1.2013   -0.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9816   -2.4331   -0.9219 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6311   -0.6306   -0.1220 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4356   -1.2721   -0.4293 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4179   -2.4070   -0.9445 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1932   -0.6930   -0.1834 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0299   -1.4211   -0.5206 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1741   -2.6497   -1.0775 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1904   -0.8408   -0.2643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3763   -1.4988   -0.5546 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3343   -2.6366   -1.0716 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5959   -0.9354   -0.2901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7525   -1.6113   -0.5888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7946   -2.8300   -1.1424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9804   -0.9771   -0.2915 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9966    0.2732    0.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8245    0.9373    0.5700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6016    0.3201    0.2805 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4218    0.9886    0.5752 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5244    2.1286    1.0980 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2065    0.4350    0.3134 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9827    4.0567    0.2364 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5277    3.4022   -0.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5589    4.3589    1.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6860    2.2725    1.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9255    1.2578    0.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9982   -0.9792   -0.2344 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3748   -3.0803   -1.2241 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4428   -3.3014   -1.3775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2523   -3.5312   -1.4650 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8863   -1.5141   -0.5290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9609    0.7178    0.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8309    1.9209    1.0171 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
  4  5  1  0
  5  6  2  0
  5  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  1  0
 11 13  2  0
 13 14  1  0
 14 15  2  0
 14 16  1  0
 16 17  2  0
 17 18  1  0
 17 19  1  0
 19 31  2  0
 31 29  1  0
 29 30  2  0
 29 28  1  0
 28 27  2  0
 27 26  1  0
 26 25  2  0
 25 23  1  0
 23 24  1  0
 23 22  2  0
 22 20  1  0
 20 21  2  0
 31  3  1  0
 22 28  1  0
 16  4  1  0
 20 19  1  0
 13  7  1  0
  1 32  1  0
  1 33  1  0
  1 34  1  0
  8 35  1  0
  9 36  1  0
 10 37  1  0
 12 38  1  0
 18 39  1  0
 27 43  1  0
 26 42  1  0
 25 41  1  0
 24 40  1  0
M  END


  Mrv1652304292206122D          

 31 35  0  0  0  0            999 V2000
    7.1447    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -0.4125    0.0000 C   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    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302    1.2375    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    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -1.2375    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
    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 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    2.0625    0.0000 O   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
    2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    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
    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
    2.1434   -1.2375    0.0000 O   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
    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 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
    3.5724   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -1.2375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  2  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  4 11  1  0  0  0  0
 11 12  2  0  0  0  0
 10 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
  9 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 15 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 14 23  1  0  0  0  0
 23 24  2  0  0  0  0
 22 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
 21 28  2  0  0  0  0
 25 29  1  0  0  0  0
 13 30  1  0  0  0  0
  3 31  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0083170

> <DATABASE_NAME>
NP-MRD

> <SMILES>
COC1=C2C(=O)C3=CC=CC(O)=C3C(=O)C2=C(O)C2=C1C(=O)C1=CC=CC(O)=C1C2=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H12O8/c1-31-23-16-14(20(28)12-8(18(16)26)4-2-6-10(12)24)22(30)15-17(23)19(27)9-5-3-7-11(25)13(9)21(15)29/h2-7,24-25,30H,1H3

> <INCHI_KEY>
PCWFPMDNNIKYSJ-UHFFFAOYSA-N

> <FORMULA>
C23H12O8

> <MOLECULAR_WEIGHT>
416.341

> <EXACT_MASS>
416.053217346

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
40.3564437991181

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,11,13-trihydroxy-6-methoxy-5,7,12,14-tetrahydropentacene-5,7,12,14-tetrone

> <ALOGPS_LOGP>
3.55

> <JCHEM_LOGP>
5.3957991026666665

> <ALOGPS_LOGS>
-3.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
5.915701043517367

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.035900006243537

> <JCHEM_PKA_STRONGEST_BASIC>
3.465852016854847

> <JCHEM_POLAR_SURFACE_AREA>
138.20000000000002

> <JCHEM_REFRACTIVITY>
108.64989999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.06e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1,11,13-trihydroxy-6-methoxypentacene-5,7,12,14-tetrone

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 29-APR-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   29-APR-22         0                                  
HETATM    1  C   UNK     0      13.337   1.540   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      13.337   0.000   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      12.003  -0.770   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0      10.669   0.000   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      10.669   1.540   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      12.003   2.310   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       9.336   2.310   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0       9.336   3.850   0.000  0.00  0.00           O+0
HETATM    9  C   UNK     0       8.002   1.540   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       8.002   0.000   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       9.336  -0.770   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       9.336  -2.310   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       5.335   0.000   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       5.335   1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       6.668   2.310   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0       6.668   3.850   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0       8.002   4.620   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       4.001   2.310   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0       4.001   3.850   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0       2.667   1.540   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       2.667   0.000   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   24  O   UNK     0       4.001  -2.310   0.000  0.00  0.00           O+0
HETATM   25  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       0.000  -0.000   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       0.000   1.540   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       1.334   2.310   0.000  0.00  0.00           C+0
HETATM   29  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   30  O   UNK     0       6.668  -2.310   0.000  0.00  0.00           O+0
HETATM   31  O   UNK     0      12.003  -2.310   0.000  0.00  0.00           O+0
CONECT    1    2    6                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4   31                                                  
CONECT    4    3    5   11                                                  
CONECT    5    4    6    7                                                  
CONECT    6    5    1                                                       
CONECT    7    5    8    9                                                  
CONECT    8    7                                                            
CONECT    9    7   10   16                                                  
CONECT   10    9   11   13                                                  
CONECT   11   10    4   12                                                  
CONECT   12   11                                                            
CONECT   13   10   14   30                                                  
CONECT   14   13   15   23                                                  
CONECT   15   14   16   19                                                  
CONECT   16   15    9   17                                                  
CONECT   17   16   18                                                       
CONECT   18   17                                                            
CONECT   19   15   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22   28                                                  
CONECT   22   21   23   25                                                  
CONECT   23   22   14   24                                                  
CONECT   24   23                                                            
CONECT   25   22   26   29                                                  
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   21                                                       
CONECT   29   25                                                            
CONECT   30   13                                                            
CONECT   31    3                                                            
MASTER        0    0    0    0    0    0    0    0   31    0   70    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₃H₁₂O₈

Average Mass

416.3410 Da

Monoisotopic Mass

416.05322 Da

IUPAC Name

1,11,13-trihydroxy-6-methoxy-5,7,12,14-tetrahydropentacene-5,7,12,14-tetrone

Traditional Name

1,11,13-trihydroxy-6-methoxypentacene-5,7,12,14-tetrone

CAS Registry Number

Not Available

SMILES

COC1=C2C(=O)C3=CC=CC(O)=C3C(=O)C2=C(O)C2=C1C(=O)C1=CC=CC(O)=C1C2=O

InChI Identifier

InChI=1S/C23H12O8/c1-31-23-16-14(20(28)12-8(18(16)26)4-2-6-10(12)24)22(30)15-17(23)19(27)9-5-3-7-11(25)13(9)21(15)29/h2-7,24-25,30H,1H3

InChI Key

PCWFPMDNNIKYSJ-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
Juglans mandshurica	Plant	KNApSAcK

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pentacenequinones. Pentacenequinones are compounds containing a pentacenequinone moiety, which consists of five linearly fused benzene ring, with at least one bearing two ketones.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Pentacenequinones

Sub Class

Not Available

Direct Parent

Pentacenequinones

Alternative Parents

Substituents

Pentacenequinone
Pentacene
1,4-anthraquinone
1-naphthol
Anisole
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Alkyl aryl ether
Vinylogous ester
Vinylogous acid
Ether
Polyol
Organic oxygen compound
Hydrocarbon derivative
Organic oxide
Organooxygen compound
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	3.55	ALOGPS
logP	5.4	ChemAxon
logS	-3.6	ALOGPS
pKa (Strongest Acidic)	5.04	ChemAxon
pKa (Strongest Basic)	3.47	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	138.2 Å²	ChemAxon
Rotatable Bond Count	1	ChemAxon
Refractivity	108.65 m³·mol⁻¹	ChemAxon
Polarizability	40.36 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	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

C00050190

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

163093687

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Booke F, Fauser D, Reims N, Bethge M: Unemployment due to the SARS-CoV-2-pandemic among people with and without severe disabilities: a difference-in-differences analysis. Occup Environ Med. 2022 May 2. pii: oemed-2021-108125. doi: 10.1136/oemed-2021-108125. [PubMed:35501128 ]
Ritonja JA, Aronson KJ, Leung M, Flaten L, Topouza DG, Duan QL, Durocher F, Tranmer JE, Bhatti P: Investigating the relationship between melatonin patterns and methylation in circadian genes among day shift and night shift workers. Occup Environ Med. 2022 May 2. pii: oemed-2021-108111. doi: 10.1136/oemed-2021-108111. [PubMed:35501127 ]
Kelly-Reif K, Bertke SJ, Samet J, Sood A, Schubauer-Berigan MK: Health burdens of uranium miners will extend beyond the radiation exposure compensation act deadline. Occup Environ Med. 2022 May 2. pii: oemed-2022-108311. doi: 10.1136/oemed-2022-108311. [PubMed:35501126 ]
Guseva Canu I, Gaillen-Guedy A, Antilla A, Charles S, Fraize-Frontier S, Luce D, McElvenny DM, Merletti F, Michel C, Pukkala E, Schubauer-Berigan MK, Straif K, Wild P, Richardson DB: Lung cancer mortality in the European cohort of titanium dioxide workers: a reanalysis of the exposure-response relationship. Occup Environ Med. 2022 May 2. pii: oemed-2021-108030. doi: 10.1136/oemed-2021-108030. [PubMed:35501125 ]
Nicolas-Gomez M, Martinez-Otero D, Dorazco-Gonzalez A: Crystal structure of N,N'-bis-[(pyridin-4-yl)meth-yl]naphthalene di-imide. Acta Crystallogr Sect E Struct Rep Online. 2014 Aug 9;70(Pt 9):o985-6. doi: 10.1107/S1600536814017917. eCollection 2014 Sep 1. [PubMed:25309294 ]

Showing NP-Card for p-Hydroxymethoxybenzobijuglone (NP0083170)

MOL for NP0083170 (p-Hydroxymethoxybenzobijuglone)

3D MOL for NP0083170 (p-Hydroxymethoxybenzobijuglone)

3D SDF for NP0083170 (p-Hydroxymethoxybenzobijuglone)

3D-SDF for NP0083170 (p-Hydroxymethoxybenzobijuglone)

PDB for NP0083170 (p-Hydroxymethoxybenzobijuglone)

3D PDB for NP0083170 (p-Hydroxymethoxybenzobijuglone)

SMILES for NP0083170 (p-Hydroxymethoxybenzobijuglone)

INCHI for NP0083170 (p-Hydroxymethoxybenzobijuglone)

Structure for NP0083170 (p-Hydroxymethoxybenzobijuglone)

3D Structure for NP0083170 (p-Hydroxymethoxybenzobijuglone)