NP-MRD: Showing NP-Card for 3-(2,3-dihydroxy-5-methylphenoxy)-5-methylphenyl 2,4-dihydroxy-6-methylbenzoate (NP0295331)

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Record Information

Version

2.0

Created at

2022-09-10 04:15:18 UTC

Updated at

2022-09-10 04:15:18 UTC

NP-MRD ID

NP0295331

Secondary Accession Numbers

None

Natural Product Identification

Common Name

3-(2,3-dihydroxy-5-methylphenoxy)-5-methylphenyl 2,4-dihydroxy-6-methylbenzoate

Description

Aspergilol D belongs to the class of organic compounds known as depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone). Based on a literature review very few articles have been published on Aspergilol D.

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652309102206152D          

 29 31  0  0  0  0            999 V2000
    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 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 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    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
    4.2868   -1.6500    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
    5.7158   -2.4750    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
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   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
    1.4289   -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
    0.0000   -2.4750    0.0000 C   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
   -1.4289   -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
   -1.4289   -1.6500    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 O   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
    0.7145   -1.2375    0.0000 O   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  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
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
  4 17  2  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  1  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 20 27  1  0  0  0  0
 27 28  1  0  0  0  0
 18 29  2  0  0  0  0
  2 29  1  0  0  0  0
M  END

     RDKit          3D

 49 51  0  0  0  0  0  0  0  0999 V2000
   -0.3135   -5.0396    0.2621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4031   -3.5553    0.3269 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6571   -2.7454   -0.0145 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5978   -1.3705    0.0375 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6976   -0.5699   -0.3176 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6189   -0.2088    0.6546 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4033   -0.6327    1.8196 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7894    0.6268    0.3439 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9887    1.0703   -0.9450 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0515    0.7299   -2.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1142    1.8604   -1.1888 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9542    2.1543   -0.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0844    2.9435   -0.3843 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7435    1.7033    1.1325 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6394    0.9267    1.3779 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4233    0.4720    2.6682 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5797   -0.7939    0.4508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7085   -1.5569    0.8166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8384   -0.8956    1.2152 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6543   -0.1007    0.4690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6908    1.2447    0.8968 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4826    2.1047    0.2023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5532    3.5448    0.6204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2243    1.6682   -0.8854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1799    0.3686   -1.2861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9050   -0.1175   -2.3705 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3760   -0.5540   -0.5973 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3779   -1.8732   -1.0567 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5551   -2.9209    0.7330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0086   -5.5406    0.9356 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7225   -5.3357    0.5377 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4407   -5.3340   -0.8083 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5790   -3.1960   -0.3382 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0322    1.1262   -1.8858 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0501   -0.3786   -2.2102 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4567    1.1785   -2.9938 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3009    2.2259   -2.1914 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9893    3.9425   -0.2822 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4173    1.9488    1.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0326    0.6825    3.4274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6951    0.2790    0.5149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1137    1.5727    1.7389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5491    3.8099    1.0410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3294    3.5916    1.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7369    4.2167   -0.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8518    2.3877   -1.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5071    0.4419   -2.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8631   -2.5694   -0.6113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4061   -3.5329    1.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
 23 22  1  0
 22 24  2  0
 24 25  1  0
 25 26  1  0
 25 27  2  0
 27 28  1  0
 27 20  1  0
 20 19  1  0
 19 18  1  0
 18 29  2  0
 29  2  1  0
  2  1  1  0
  2  3  2  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  6  8  1  0
  8  9  2  0
  9 10  1  0
  9 11  1  0
 11 12  2  0
 12 13  1  0
 12 14  1  0
 14 15  2  0
 15 16  1  0
  4 17  2  0
 20 21  2  0
 21 22  1  0
 17 18  1  0
 15  8  1  0
 23 43  1  0
 23 44  1  0
 23 45  1  0
 24 46  1  0
 26 47  1  0
 28 48  1  0
 29 49  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
  3 33  1  0
 10 34  1  0
 10 35  1  0
 10 36  1  0
 11 37  1  0
 13 38  1  0
 14 39  1  0
 16 40  1  0
 17 41  1  0
 21 42  1  0
M  END


  Mrv1652309102206152D          

 29 31  0  0  0  0            999 V2000
    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 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 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    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
    4.2868   -1.6500    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
    5.7158   -2.4750    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
    6.4302   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4302   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1447   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7158   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 O   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
    1.4289   -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
    0.0000   -2.4750    0.0000 C   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
   -1.4289   -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
   -1.4289   -1.6500    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 O   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
    0.7145   -1.2375    0.0000 O   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  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
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 15  2  0  0  0  0
  8 15  1  0  0  0  0
 15 16  1  0  0  0  0
  4 17  2  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  1  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
 20 27  1  0  0  0  0
 27 28  1  0  0  0  0
 18 29  2  0  0  0  0
  2 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0295331

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CC1=CC(O)=C(O)C(OC2=CC(C)=CC(OC(=O)C3=C(C)C=C(O)C=C3O)=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H20O7/c1-11-4-15(28-19-7-12(2)6-18(25)21(19)26)10-16(5-11)29-22(27)20-13(3)8-14(23)9-17(20)24/h4-10,23-26H,1-3H3

> <INCHI_KEY>
YYVCPKSKHKQELO-UHFFFAOYSA-N

> <FORMULA>
C22H20O7

> <MOLECULAR_WEIGHT>
396.395

> <EXACT_MASS>
396.120902984

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
40.96411277398605

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(2,3-dihydroxy-5-methylphenoxy)-5-methylphenyl 2,4-dihydroxy-6-methylbenzoate

> <JCHEM_LOGP>
6.110971293

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.094713594211816

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.463458324809789

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7443058188999125

> <JCHEM_POLAR_SURFACE_AREA>
116.45000000000002

> <JCHEM_REFRACTIVITY>
107.14889999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
3-(2,3-dihydroxy-5-methylphenoxy)-5-methylphenyl 2,4-dihydroxy-6-methylbenzoate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 10-SEP-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   10-SEP-22         0                                  
HETATM    1  C   UNK     0       4.001  -0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.001  -2.310   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       5.335  -3.080   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       6.668  -5.390   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       8.002  -4.620   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       8.002  -3.080   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       9.336  -5.390   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      10.669  -4.620   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      10.669  -3.080   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      12.003  -5.390   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      12.003  -6.930   0.000  0.00  0.00           C+0
HETATM   13  O   UNK     0      13.337  -7.700   0.000  0.00  0.00           O+0
HETATM   14  C   UNK     0      10.669  -7.700   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       9.336  -6.930   0.000  0.00  0.00           C+0
HETATM   16  O   UNK     0       8.002  -7.700   0.000  0.00  0.00           O+0
HETATM   17  C   UNK     0       4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   19  O   UNK     0       1.334  -5.390   0.000  0.00  0.00           O+0
HETATM   20  C   UNK     0       0.000  -4.620   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -2.667  -4.620   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -4.001  -5.390   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -2.667  -3.080   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -1.334  -2.310   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0      -1.334  -0.770   0.000  0.00  0.00           O+0
HETATM   27  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0       1.334  -2.310   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0       2.667  -3.080   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3   29                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   17                                                  
CONECT    5    4    6                                                       
CONECT    6    5    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   15                                                  
CONECT    9    8   10   11                                                  
CONECT   10    9                                                            
CONECT   11    9   12                                                       
CONECT   12   11   13   14                                                  
CONECT   13   12                                                            
CONECT   14   12   15                                                       
CONECT   15   14    8   16                                                  
CONECT   16   15                                                            
CONECT   17    4   18                                                       
CONECT   18   17   19   29                                                  
CONECT   19   18   20                                                       
CONECT   20   19   21   27                                                  
CONECT   21   20   22                                                       
CONECT   22   21   23   24                                                  
CONECT   23   22                                                            
CONECT   24   22   25                                                       
CONECT   25   24   26   27                                                  
CONECT   26   25                                                            
CONECT   27   25   20   28                                                  
CONECT   28   27                                                            
CONECT   29   18    2                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   62    0
END

View in JSmol

Synonyms

Not Available

Chemical Formula

C₂₂H₂₀O₇

Average Mass

396.3950 Da

Monoisotopic Mass

396.12090 Da

IUPAC Name

3-(2,3-dihydroxy-5-methylphenoxy)-5-methylphenyl 2,4-dihydroxy-6-methylbenzoate

Traditional Name

3-(2,3-dihydroxy-5-methylphenoxy)-5-methylphenyl 2,4-dihydroxy-6-methylbenzoate

CAS Registry Number

Not Available

SMILES

CC1=CC(O)=C(O)C(OC2=CC(C)=CC(OC(=O)C3=C(C)C=C(O)C=C3O)=C2)=C1

InChI Identifier

InChI=1S/C22H20O7/c1-11-4-15(28-19-7-12(2)6-18(25)21(19)26)10-16(5-11)29-22(27)20-13(3)8-14(23)9-17(20)24/h4-10,23-26H,1-3H3

InChI Key

YYVCPKSKHKQELO-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 depsides and depsidones. These are polycyclic compounds that is either a polyphenolic compound composed of two or more monocyclic aromatic units linked by an ester bond (depside), or a compound containing the depsidone structure (depsidone).

Kingdom

Organic compounds

Super Class

Phenylpropanoids and polyketides

Class

Depsides and depsidones

Sub Class

Not Available

Direct Parent

Depsides and depsidones

Alternative Parents

Substituents

Depside backbone
Diphenylether
P-hydroxybenzoic acid ester
O-hydroxybenzoic acid ester
Dihydroxybenzoic acid
Diaryl ether
Salicylic acid or derivatives
Phenol ester
Benzoate ester
Benzoic acid or derivatives
Phenoxy compound
Resorcinol
Phenol ether
P-cresol
M-cresol
Catechol
Benzoyl
1-hydroxy-4-unsubstituted benzenoid
1-hydroxy-2-unsubstituted benzenoid
Toluene
Phenol
Benzenoid
Monocyclic benzene moiety
Vinylogous acid
Carboxylic acid ester
Monocarboxylic acid or derivatives
Ether
Carboxylic acid derivative
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	6.11	ChemAxon
pKa (Strongest Acidic)	8.46	ChemAxon
pKa (Strongest Basic)	-3.7	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	116.45 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	107.15 m³·mol⁻¹	ChemAxon
Polarizability	40.96 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	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

Not Available

Chemspider ID

78435023

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

139587507

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

LOTUS database [Link]

Showing NP-Card for 3-(2,3-dihydroxy-5-methylphenoxy)-5-methylphenyl 2,4-dihydroxy-6-methylbenzoate (NP0295331)

MOL for NP0295331 (3-(2,3-dihydroxy-5-methylphenoxy)-5-methylphenyl 2,4-dihydroxy-6-methylbenzoate)

3D MOL for NP0295331 (3-(2,3-dihydroxy-5-methylphenoxy)-5-methylphenyl 2,4-dihydroxy-6-methylbenzoate)

3D SDF for NP0295331 (3-(2,3-dihydroxy-5-methylphenoxy)-5-methylphenyl 2,4-dihydroxy-6-methylbenzoate)

3D-SDF for NP0295331 (3-(2,3-dihydroxy-5-methylphenoxy)-5-methylphenyl 2,4-dihydroxy-6-methylbenzoate)

PDB for NP0295331 (3-(2,3-dihydroxy-5-methylphenoxy)-5-methylphenyl 2,4-dihydroxy-6-methylbenzoate)

3D PDB for NP0295331 (3-(2,3-dihydroxy-5-methylphenoxy)-5-methylphenyl 2,4-dihydroxy-6-methylbenzoate)

SMILES for NP0295331 (3-(2,3-dihydroxy-5-methylphenoxy)-5-methylphenyl 2,4-dihydroxy-6-methylbenzoate)

INCHI for NP0295331 (3-(2,3-dihydroxy-5-methylphenoxy)-5-methylphenyl 2,4-dihydroxy-6-methylbenzoate)

Structure for NP0295331 (3-(2,3-dihydroxy-5-methylphenoxy)-5-methylphenyl 2,4-dihydroxy-6-methylbenzoate)

3D Structure for NP0295331 (3-(2,3-dihydroxy-5-methylphenoxy)-5-methylphenyl 2,4-dihydroxy-6-methylbenzoate)